From 35ff81508b49a7eb7b373b351b5a81924d8fc098 Mon Sep 17 00:00:00 2001 From: dkoes Date: Fri, 25 Jun 2021 15:29:09 -0400 Subject: [PATCH 01/10] Checkpoint gridinterp, which isn't working yet --- docs/cpp/.doctrees/environment.pickle | Bin 1513508 -> 1593937 bytes docs/cpp/.doctrees/index.doctree | Bin 2428817 -> 2441792 bytes docs/cpp/genindex.html | 14 +- docs/cpp/index.html | 36 +- docs/cpp/objects.inv | Bin 24717 -> 24938 bytes docs/cpp/searchindex.js | 2 +- docs/cpp/xml/atom__typer_8h.xml | 713 +++++++++--------- docs/cpp/xml/cartesian__grid_8cpp.xml | 80 +- docs/cpp/xml/cartesian__grid_8h.xml | 162 ++-- .../classlibmolgrid_1_1CallbackIndexTyper.xml | 28 +- ...classlibmolgrid_1_1CallbackVectorTyper.xml | 16 +- .../xml/classlibmolgrid_1_1CartesianGrid.xml | 116 ++- .../classlibmolgrid_1_1ElementIndexTyper.xml | 20 +- .../classlibmolgrid_1_1ExampleExtractor.xml | 4 +- .../classlibmolgrid_1_1ExampleProvider.xml | 69 +- .../xml/classlibmolgrid_1_1FileAtomMapper.xml | 22 +- ...sslibmolgrid_1_1FileMappedElementTyper.xml | 26 +- ...lasslibmolgrid_1_1FileMappedGninaTyper.xml | 26 +- .../classlibmolgrid_1_1GninaIndexTyper.xml | 30 +- .../classlibmolgrid_1_1GninaVectorTyper.xml | 20 +- docs/cpp/xml/classlibmolgrid_1_1Grid.xml | 3 + ...lasslibmolgrid_1_1MappedAtomIndexTyper.xml | 42 +- .../xml/classlibmolgrid_1_1NullIndexTyper.xml | 16 +- .../cpp/xml/classlibmolgrid_1_1Quaternion.xml | 2 + .../classlibmolgrid_1_1SubsetAtomMapper.xml | 20 +- ...asslibmolgrid_1_1SubsettedElementTyper.xml | 26 +- ...classlibmolgrid_1_1SubsettedGninaTyper.xml | 26 +- docs/cpp/xml/classlibmolgrid_1_1Transform.xml | 3 + docs/cpp/xml/common_8h.xml | 134 ++-- docs/cpp/xml/coordinateset_8h.xml | 38 +- .../dir_68267d1309a1af8e8297ef4c3efbcdba.xml | 1 + docs/cpp/xml/example_8h.xml | 34 +- docs/cpp/xml/example__provider_8h.xml | 156 ++-- docs/cpp/xml/grid_8h.xml | 134 ++-- docs/cpp/xml/grid__io_8cpp.xml | 83 +- docs/cpp/xml/grid__io_8h.xml | 105 +-- docs/cpp/xml/grid__maker_8cpp.xml | 2 +- docs/cpp/xml/grid__maker_8h.xml | 4 +- docs/cpp/xml/index.xml | 22 +- docs/cpp/xml/libmolgrid_8h.xml | 92 +-- docs/cpp/xml/managed__grid_8h.xml | 118 +-- docs/cpp/xml/namespacelibmolgrid.xml | 107 ++- docs/cpp/xml/quaternion_8h.xml | 22 +- docs/cpp/xml/transform_8h.xml | 22 +- docs/python/index.html | 18 +- docs/python/searchindex.js | 2 +- include/libmolgrid/atom_typer.h | 4 +- include/libmolgrid/cartesian_grid.h | 27 +- include/libmolgrid/example.h | 2 +- include/libmolgrid/example_provider.h | 4 + include/libmolgrid/grid_interpolater.h | 173 +++++ include/libmolgrid/grid_io.h | 3 - include/libmolgrid/grid_maker.h | 4 +- python/CMakeLists.txt | 5 +- python/bindings.in.cpp | 25 + python/set_docstrings.cmake | 5 +- src/CMakeLists.txt | 2 + src/cartesian_grid.cpp | 13 +- src/grid_interpolater.cpp | 131 ++++ src/grid_io.cpp | 6 +- src/grid_maker.cpp | 2 +- test/CMakeLists.txt | 1 + test/test_gridinterp.cpp | 37 + test/test_gridinterp.py | 47 ++ 64 files changed, 1936 insertions(+), 1171 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zV83N>Z)&;Tn}pON@;|h-P4s4=*8#e08HP}1{h>3v-orIjQT&rDLzcv_+Go+7l7 zJ%poO;+;2_1J6uSrgM`N_#Q{gKjAo9K9O`hHA$I{+}Gg!Hs^_FB`K3Q&%#Ae*aXSM z6A}%RZl>`@oAboO5e@T;V#xE1Wa5!X%1k~F_bndoru${;1KclzX>o);z@^%TlHm=+ z-V*SUPQ=^8DH6|v)Zv~7)4^gxsc`dah)srOqRk=c_=Ld^dIM3aG+b1X8hpp#mu9go zRIV{B%Dwj7A9QevlnVo@~?YJQf58z`l& z>Zf{CRg@XGQcBp;PvO>T5aNDH31j^f-mZ>8w=7e*@mbUaKV_+BqMG#Cso0y@qg`gL Z4Tub%D6VGlD3bnHVV|2Ma@7hi`hTvwO)&rf diff --git a/docs/cpp/genindex.html b/docs/cpp/genindex.html index 14a17078..464a8424 100644 --- a/docs/cpp/genindex.html +++ b/docs/cpp/genindex.html @@ -336,18 +336,26 @@

L

  • libmolgrid::CallbackVectorTyper::type_names (C++ member)
  • libmolgrid::CartesianGrid (C++ class) +
    • +
  • libmolgrid::CartesianGrid::cart2grid (C++ function)
  • libmolgrid::CartesianGrid::CartesianGrid (C++ function)
  • libmolgrid::CartesianGrid::center (C++ function)
  • libmolgrid::CartesianGrid::center_ (C++ member) +
    • +
  • libmolgrid::CartesianGrid::dimensions (C++ member)
  • libmolgrid::CartesianGrid::grid (C++ function), [1] +
    • +
  • libmolgrid::CartesianGrid::grid2cart (C++ function)
  • libmolgrid::CartesianGrid::grid_ (C++ member)
    • -
  • libmolgrid::CartesianGrid::interpolate (C++ function) +
  • libmolgrid::CartesianGrid::interpolate (C++ function) +
    • +
  • libmolgrid::CartesianGrid::origin_ (C++ member)
  • libmolgrid::CartesianGrid::resolution (C++ function)
    • @@ -755,12 +763,12 @@

    L

  • libmolgrid::GninaIndexTyper::type::Iodine (C++ enumerator)
    • + + -
    • libmolgrid::GninaIndexTyper::type::Manganese (C++ enumerator)
    • libmolgrid::GninaIndexTyper::type::Nitrogen (C++ enumerator) diff --git a/docs/cpp/index.html b/docs/cpp/index.html index 1c1425e2..75c4fea9 100644 --- a/docs/cpp/index.html +++ b/docs/cpp/index.html @@ -847,8 +847,20 @@

      The CartesianGr
      -
      -G::type interpolate(float x, float y, float z) const
      +
      +inline float3 cart2grid(float x, float y, float z) const
      +

      return grid coordinates (not rounded) for Cartesian coordinates

      +
      + +
      +
      +inline float3 grid2cart(unsigned i, unsigned j, unsigned k) const
      +

      return Cartesian coordinates of provided grid position

      +
      + +
      +
      +G::type interpolate(size_t channel, float x, float y, float z) const

      return linear interpolation of value at specify position

      @@ -860,11 +872,21 @@

      The CartesianGr G grid_
      +
      +
      +size_t dimensions[3] = {0,}
      +
      +
      float3 center_ = {0,}
      +
      +
      +float3 origin_ = {0,}
      +
      +
      float resolution_ = 0.0
      @@ -1556,6 +1578,7 @@

      The ExampleProv
      class libmolgrid::ExampleProvider

      Given a file of examples, provide Example classes one at a time This contains an ExampleRefProvider, which can be configured using a single settings object if so desired, and an example extractor. Note that cache_structs is true by default which will load the entirety of the dataset into memory.

      +

      An example files contains a single example on each line where an example consists of some number of numerical labels (num_labels, will be auto-detected if not specified) followed by file paths to molecular data, all space separated.

      Public Functions

      @@ -2341,7 +2364,14 @@

      The GninaIndexT
      inline GninaIndexTyper(bool usec = false, const info *d = default_data)
      -
      +

      Create a gnina typer.

      +
      Parameters
        +

      • [in] usec: use the gnina determined covalent radius.

        • +
      +
      +
      +

      +

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z7SQnp(}Lj)K3Vm&h4d8B#B-}lcHZzp*rQUE)=N8q4$aAWV8LC1I8=;1mA4t(;L?+5 zT=_dCT~C)T>LfW;%Ywb7##}k^Yh?a^Ucuf|sTJ7>dBl6DNlhU^rxP=#c75J@awd^6 z@ public: -//Createagninatyper.Ifusecistrue,usethegninadeterminedcovalentradius. -GninaIndexTyper(boolusec=false,constinfo*d=default_data):use_covalent(usec),data(d){} -virtual~GninaIndexTyper(){} - -virtualunsignednum_types()const; - -virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const; - -virtualstd::pair<int,float>get_int_type(intt)const; - -virtualstd::vector<std::string>get_type_names()const; - -virtualstd::vector<float>get_type_radii()const; - - -constinfo&get_info(intt)const{returndata[t];} - -staticstd::stringgnina_type_name(intt); -}; - -//Docstring_ElementIndexTyper -classElementIndexTyper:publicAtomIndexTyper{ -unsignedlast_elem; -constfloatdefault_radius=1.6; -public: -ElementIndexTyper(unsignedmaxe=84):last_elem(maxe){} -virtual~ElementIndexTyper(){} - -virtualunsignednum_types()const; - -virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const; - -virtualstd::pair<int,float>get_int_type(intt)const; - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const; - -virtualstd::vector<float>get_type_radii()const; -}; - -//Docstring_NullIndexTyper -classNullIndexTyper:publicAtomIndexTyper{ - -public: -NullIndexTyper(){} -virtual~NullIndexTyper(){} - -virtualunsignednum_types()const{return0;} - -virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{returnstd::make_pair(-1,0.0f);} - -virtualstd::pair<int,float>get_int_type(intt)const{returnstd::make_pair(-1,0.0f);} - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const{returnstd::vector<std::string>();} - -virtualstd::vector<float>get_type_radii()const{returnstd::vector<float>();} -}; - -classCallbackIndexTyper:publicAtomIndexTyper{ -public: -usingAtomIndexTyperFunc=std::function<std::pair<int,float>(OpenBabel::OBAtom*a)>; - -private: -AtomIndexTyperFunccallback=nullptr; -std::vector<std::string>type_names; -constfloatdefault_radius=1.6; - -public: +GninaIndexTyper(boolusec=false,constinfo*d=default_data):use_covalent(usec),data(d){} +virtual~GninaIndexTyper(){} + +virtualunsignednum_types()const; + +virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const; + +virtualstd::pair<int,float>get_int_type(intt)const; + +virtualstd::vector<std::string>get_type_names()const; + +virtualstd::vector<float>get_type_radii()const; + + +constinfo&get_info(intt)const{returndata[t];} + +staticstd::stringgnina_type_name(intt); +}; + +//Docstring_ElementIndexTyper +classElementIndexTyper:publicAtomIndexTyper{ +unsignedlast_elem; +constfloatdefault_radius=1.6; +public: +ElementIndexTyper(unsignedmaxe=84):last_elem(maxe){} +virtual~ElementIndexTyper(){} + +virtualunsignednum_types()const; + +virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const; + +virtualstd::pair<int,float>get_int_type(intt)const; + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const; + +virtualstd::vector<float>get_type_radii()const; +}; + +//Docstring_NullIndexTyper +classNullIndexTyper:publicAtomIndexTyper{ + +public: +NullIndexTyper(){} +virtual~NullIndexTyper(){} + +virtualunsignednum_types()const{return0;} + +virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{returnstd::make_pair(-1,0.0f);} + +virtualstd::pair<int,float>get_int_type(intt)const{returnstd::make_pair(-1,0.0f);} + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const{returnstd::vector<std::string>();} + +virtualstd::vector<float>get_type_radii()const{returnstd::vector<float>();} +}; + +classCallbackIndexTyper:publicAtomIndexTyper{ +public: +usingAtomIndexTyperFunc=std::function<std::pair<int,float>(OpenBabel::OBAtom*a)>; + +private: +AtomIndexTyperFunccallback=nullptr; +std::vector<std::string>type_names; +constfloatdefault_radius=1.6; -CallbackIndexTyper(AtomIndexTyperFuncf,unsignedntypes,conststd::vector<std::string>&names=std::vector<std::string>()); - -virtualunsignednum_types()const{returntype_names.size();} - -virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{ -autoret=callback(a); -//don'tallowoutofrangetypes -if(ret.first>=(int)num_types())ret.first=-1; -returnret; -} - -//callbacksarereallyonlyforobatomtyping -virtualstd::pair<int,float>get_int_type(intt)const{ -if(t>=(int)num_types())t=-1; -returnstd::make_pair(t,default_radius); -} - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const{returntype_names;} - -virtualstd::vector<float>get_type_radii()const{returnstd::vector<float>(num_types(),default_radius);} +public: + +CallbackIndexTyper(AtomIndexTyperFuncf,unsignedntypes,conststd::vector<std::string>&names=std::vector<std::string>()); + +virtualunsignednum_types()const{returntype_names.size();} + +virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{ +autoret=callback(a); +//don'tallowoutofrangetypes +if(ret.first>=(int)num_types())ret.first=-1; +returnret; +} + +//callbacksarereallyonlyforobatomtyping +virtualstd::pair<int,float>get_int_type(intt)const{ +if(t>=(int)num_types())t=-1; +returnstd::make_pair(t,default_radius); +} + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const{returntype_names;} -}; +virtualstd::vector<float>get_type_radii()const{returnstd::vector<float>(num_types(),default_radius);} - +}; -template<classMapper,classTyper> -classMappedAtomIndexTyper:publicAtomIndexTyper{ -protected: -Mappermapper; -Typertyper; - -std::vector<float>type_radii; -public: -MappedAtomIndexTyper(constMapper&map,constTyper&typr):mapper(map),typer(typr){ -unsignedoldN=typer.num_types(); -unsignednewN=mapper.num_types(); - -std::vector<std::vector<float>>radii(newN); -for(unsignedot=0;ot<oldN;ot++){ -autot_r=typer.get_int_type(ot); -if(t_r.first>=0){ -unsignednt=mapper.get_new_type(t_r.first); -if(nt<radii.size()){ -radii[nt].push_back(t_r.second); -} -} -} - -type_radii.resize(newN); -for(unsignedi=0;i<newN;i++){ -floatsum=0.0; -for(unsignedj=0,n=radii[i].size();j<n;j++){ -sum+=radii[i][j]; -} -type_radii[i]=sum/radii[i].size(); -} -} - -virtual~MappedAtomIndexTyper(){} + + +template<classMapper,classTyper> +classMappedAtomIndexTyper:publicAtomIndexTyper{ +protected: +Mappermapper; +Typertyper; + +std::vector<float>type_radii; +public: +MappedAtomIndexTyper(constMapper&map,constTyper&typr):mapper(map),typer(typr){ +unsignedoldN=typer.num_types(); +unsignednewN=mapper.num_types(); + +std::vector<std::vector<float>>radii(newN); +for(unsignedot=0;ot<oldN;ot++){ +autot_r=typer.get_int_type(ot); +if(t_r.first>=0){ +unsignednt=mapper.get_new_type(t_r.first); +if(nt<radii.size()){ +radii[nt].push_back(t_r.second); +} +} +} + +type_radii.resize(newN); +for(unsignedi=0;i<newN;i++){ +floatsum=0.0; +for(unsignedj=0,n=radii[i].size();j<n;j++){ +sum+=radii[i][j]; +} +type_radii[i]=sum/radii[i].size(); +} +} -virtualunsignednum_types()const{ -returnmapper.num_types(); -} - -virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{ -autores_rad=typer.get_atom_type_index(a); -//remapthetype -intret=mapper.get_new_type(res_rad.first); -returnstd::make_pair(ret,res_rad.second); -} - -//mapthetype -virtualstd::pair<int,float>get_int_type(intt)const{ -autores_rad=typer.get_int_type(t); -//remapthetype -intret=mapper.get_new_type(res_rad.first); -returnstd::make_pair(ret,res_rad.second); -} - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const{ -returnmapper.get_type_names(); -} - -virtualstd::vector<float>get_type_radii()const{returntype_radii;} - -}; +virtual~MappedAtomIndexTyper(){} + +virtualunsignednum_types()const{ +returnmapper.num_types(); +} + +virtualstd::pair<int,float>get_atom_type_index(OpenBabel::OBAtom*a)const{ +autores_rad=typer.get_atom_type_index(a); +//remapthetype +intret=mapper.get_new_type(res_rad.first); +returnstd::make_pair(ret,res_rad.second); +} + +//mapthetype +virtualstd::pair<int,float>get_int_type(intt)const{ +autores_rad=typer.get_int_type(t); +//remapthetype +intret=mapper.get_new_type(res_rad.first); +returnstd::make_pair(ret,res_rad.second); +} + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const{ +returnmapper.get_type_names(); +} + +virtualstd::vector<float>get_type_radii()const{returntype_radii;} -//Docstring_GninaVectorTyper -classGninaVectorTyper:publicAtomVectorTyper{ -GninaIndexTyperityper; -staticstd::vector<std::string>vtype_names; -public: -enumvtype{ -/*0*/Hydrogen, -/*1*/Carbon, -/*2*/Nitrogen, -/*3*/Oxygen, -/*4*/Sulfur, -/*5*/Phosphorus, -/*6*/Fluorine, -/*7*/Chlorine, -/*8*/Bromine, -/*9*/Iodine, -/*10*/Magnesium, -/*11*/Manganese, -/*12*/Zinc, -/*13*/Calcium, -/*14*/Iron, -/*15*/Boron, -/*16*/GenericAtom, -/*17*/AD_depth,//floatingpoint -/*18*/AD_solvation,//float -/*19*/AD_volume,//float -/*20*/XS_hydrophobe,//bool -/*21*/XS_donor,//bool -/*22*/XS_acceptor,//bool -/*23*/AD_heteroatom,//bool -/*24*/OB_partialcharge,//float -/*25*/Aromatic,//bool -/*26*/NumTypes -}; - -GninaVectorTyper(constGninaIndexTyper&ityp=GninaIndexTyper()):ityper(ityp){} -virtual~GninaVectorTyper(){} - -virtualunsignednum_types()const; - -virtualfloatget_atom_type_vector(OpenBabel::OBAtom*a,std::vector<float>&typ)const; - -virtualstd::vector<float>get_vector_type_radii()const; - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const; -}; - - -classCallbackVectorTyper:publicAtomVectorTyper{ -public: -usingAtomVectorTyperFunc=std::function<float(OpenBabel::OBAtom*a,std::vector<float>&)>; - -private: -AtomVectorTyperFunccallback=nullptr; -std::vector<std::string>type_names; - -public: +}; + +//Docstring_GninaVectorTyper +classGninaVectorTyper:publicAtomVectorTyper{ +GninaIndexTyperityper; +staticstd::vector<std::string>vtype_names; +public: +enumvtype{ +/*0*/Hydrogen, +/*1*/Carbon, +/*2*/Nitrogen, +/*3*/Oxygen, +/*4*/Sulfur, +/*5*/Phosphorus, +/*6*/Fluorine, +/*7*/Chlorine, +/*8*/Bromine, +/*9*/Iodine, +/*10*/Magnesium, +/*11*/Manganese, +/*12*/Zinc, +/*13*/Calcium, +/*14*/Iron, +/*15*/Boron, +/*16*/GenericAtom, +/*17*/AD_depth,//floatingpoint +/*18*/AD_solvation,//float +/*19*/AD_volume,//float +/*20*/XS_hydrophobe,//bool +/*21*/XS_donor,//bool +/*22*/XS_acceptor,//bool +/*23*/AD_heteroatom,//bool +/*24*/OB_partialcharge,//float +/*25*/Aromatic,//bool +/*26*/NumTypes +}; + +GninaVectorTyper(constGninaIndexTyper&ityp=GninaIndexTyper()):ityper(ityp){} +virtual~GninaVectorTyper(){} + +virtualunsignednum_types()const; + +virtualfloatget_atom_type_vector(OpenBabel::OBAtom*a,std::vector<float>&typ)const; + +virtualstd::vector<float>get_vector_type_radii()const; + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const; +}; + + +classCallbackVectorTyper:publicAtomVectorTyper{ +public: +usingAtomVectorTyperFunc=std::function<float(OpenBabel::OBAtom*a,std::vector<float>&)>; + +private: +AtomVectorTyperFunccallback=nullptr; +std::vector<std::string>type_names; -CallbackVectorTyper(AtomVectorTyperFuncf,unsignedntypes,conststd::vector<std::string>&names=std::vector<std::string>()); - -virtualunsignednum_types()const{returntype_names.size();} - -virtualfloatget_atom_type_vector(OpenBabel::OBAtom*a,std::vector<float>&typ)const{returncallback(a,typ);} - -//returnvectorofstringrepresentationsoftypes -virtualstd::vector<std::string>get_type_names()const{returntype_names;} -}; - - -//Docstring_FileAtomMapper -/***********Atommappers*****************/ - -classFileAtomMapper:publicAtomIndexTypeMapper{ -std::vector<std::string>old_type_names; -std::vector<int>old_type_to_new_type; -std::vector<std::string>new_type_names; - -//setupmapandnewtypenames,assumesold_type_namesisinitialized -voidsetup(std::istream&in); -public: - -FileAtomMapper(conststd::string&fname,conststd::vector<std::string>&type_names); - -FileAtomMapper(std::istream&in,conststd::vector<std::string>&type_names):old_type_names(type_names){ -setup(in); -} - -virtual~FileAtomMapper(){} +public: + +CallbackVectorTyper(AtomVectorTyperFuncf,unsignedntypes,conststd::vector<std::string>&names=std::vector<std::string>()); + +virtualunsignednum_types()const{returntype_names.size();} + +virtualfloatget_atom_type_vector(OpenBabel::OBAtom*a,std::vector<float>&typ)const{returncallback(a,typ);} + +//returnvectorofstringrepresentationsoftypes +virtualstd::vector<std::string>get_type_names()const{returntype_names;} +}; + + +//Docstring_FileAtomMapper +/***********Atommappers*****************/ + +classFileAtomMapper:publicAtomIndexTypeMapper{ +std::vector<std::string>old_type_names; +std::vector<int>old_type_to_new_type; +std::vector<std::string>new_type_names; + +//setupmapandnewtypenames,assumesold_type_namesisinitialized +voidsetup(std::istream&in); +public: + +FileAtomMapper(conststd::string&fname,conststd::vector<std::string>&type_names); + +FileAtomMapper(std::istream&in,conststd::vector<std::string>&type_names):old_type_names(type_names){ +setup(in); +} -virtualunsignednum_types()const{returnnew_type_names.size();} - -virtualintget_new_type(unsignedorigt)const; - -//returnmappedtypenames -virtualstd::vector<std::string>get_type_names()const{returnnew_type_names;} - -}; +virtual~FileAtomMapper(){} + +virtualunsignednum_types()const{returnnew_type_names.size();} + +virtualintget_new_type(unsignedorigt)const; + +//returnmappedtypenames +virtualstd::vector<std::string>get_type_names()const{returnnew_type_names;} -//Docstring_SubsetAtomMapper -classSubsetAtomMapper:publicAtomIndexTypeMapper{ -std::unordered_map<int,int>old2new; -std::vector<std::string>new_type_names; -intdefault_type=-1;//ifnotinmap -unsignednum_new_types=0; -public: -SubsetAtomMapper(conststd::vector<int>&map,boolinclude_catchall=true,conststd::vector<std::string>&old_names=std::vector<std::string>()); - -SubsetAtomMapper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,conststd::vector<std::string>&old_names=std::vector<std::string>()); - -virtualunsignednum_types()const{returnnum_new_types;} - -virtualintget_new_type(unsignedorigt)const; - -virtualstd::vector<std::string>get_type_names()const{returnnew_type_names;} +}; + +//Docstring_SubsetAtomMapper +classSubsetAtomMapper:publicAtomIndexTypeMapper{ +std::unordered_map<int,int>old2new; +std::vector<std::string>new_type_names; +intdefault_type=-1;//ifnotinmap +unsignednum_new_types=0; +public: +SubsetAtomMapper(conststd::vector<int>&map,boolinclude_catchall=true,conststd::vector<std::string>&old_names=std::vector<std::string>()); + +SubsetAtomMapper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,conststd::vector<std::string>&old_names=std::vector<std::string>()); + +virtualunsignednum_types()const{returnnum_new_types;} + +virtualintget_new_type(unsignedorigt)const; -}; +virtualstd::vector<std::string>get_type_names()const{returnnew_type_names;} -//Docstring_SubsettedElementTyper -classSubsettedElementTyper:publicMappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>{ -public: -SubsettedElementTyper(conststd::vector<int>&map,boolinclude_catchall=true,unsignedmaxe=84): -SubsettedElementTyper(ElementIndexTyper(maxe),map,include_catchall){//delegatingconstructor -} - -SubsettedElementTyper(constElementIndexTyper&etyper,conststd::vector<int>&map,boolinclude_catchall=true): -MappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>( -SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ -} - -SubsettedElementTyper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,unsignedmaxe=84): -SubsettedElementTyper(ElementIndexTyper(maxe),map,include_catchall){//delegatingconstructor -} - -SubsettedElementTyper(constElementIndexTyper&etyper,conststd::vector<std::vector<int>>&map,boolinclude_catchall=true): -MappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>( -SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ -} -}; - -classSubsettedGninaTyper:publicMappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>{ -public: -SubsettedGninaTyper(conststd::vector<int>&map,boolinclude_catchall=true,boolusec=false): -SubsettedGninaTyper(GninaIndexTyper(usec),map,include_catchall){//delegatingconstructortoavoidmultipleconstructionsoftyper -} - -SubsettedGninaTyper(constGninaIndexTyper&etyper,conststd::vector<int>&map,boolinclude_catchall=true): -MappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>( -SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ -} - -SubsettedGninaTyper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,boolusec=false): -SubsettedGninaTyper(GninaIndexTyper(usec),map,include_catchall){//delegatingconstructor -} - -SubsettedGninaTyper(constGninaIndexTyper&etyper,conststd::vector<std::vector<int>>&map,boolinclude_catchall=true): -MappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>( -SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ -} -}; - -classFileMappedElementTyper:publicMappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>{ -public: -FileMappedElementTyper(conststd::string&fname,unsignedmaxe=84): -FileMappedElementTyper(ElementIndexTyper(maxe),fname){//delegatingconstructor -} - -FileMappedElementTyper(constElementIndexTyper&etyper,conststd::string&fname): -MappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>( -FileAtomMapper(fname,etyper.get_type_names()),etyper){ -} - -FileMappedElementTyper(std::istream&i,unsignedmaxe=84): -FileMappedElementTyper(ElementIndexTyper(maxe),i){//delegatingconstructor -} - -FileMappedElementTyper(constElementIndexTyper&etyper,std::istream&i): -MappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>( -FileAtomMapper(i,etyper.get_type_names()),etyper){ -} -}; - -classFileMappedGninaTyper:publicMappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>{ -public: -FileMappedGninaTyper(conststd::string&fname,boolusec=false): -FileMappedGninaTyper(GninaIndexTyper(usec),fname){//delegatingconstructor -} - -FileMappedGninaTyper(constGninaIndexTyper&etyper,conststd::string&fname): -MappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>( -FileAtomMapper(fname,etyper.get_type_names()),etyper){ -} - -FileMappedGninaTyper(std::istream&i,boolusec=false): -FileMappedGninaTyper(GninaIndexTyper(usec),i){//delegatingconstructor -} - -FileMappedGninaTyper(constGninaIndexTyper&etyper,std::istream&i): -MappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>( -FileAtomMapper(i,etyper.get_type_names()),etyper){ -} -}; - -externFileMappedGninaTyperdefaultGninaReceptorTyper; - -externFileMappedGninaTyperdefaultGninaLigandTyper; - -}/*namespacelibmolgrid*/ +}; + +//Docstring_SubsettedElementTyper +classSubsettedElementTyper:publicMappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>{ +public: +SubsettedElementTyper(conststd::vector<int>&map,boolinclude_catchall=true,unsignedmaxe=84): +SubsettedElementTyper(ElementIndexTyper(maxe),map,include_catchall){//delegatingconstructor +} + +SubsettedElementTyper(constElementIndexTyper&etyper,conststd::vector<int>&map,boolinclude_catchall=true): +MappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>( +SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ +} + +SubsettedElementTyper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,unsignedmaxe=84): +SubsettedElementTyper(ElementIndexTyper(maxe),map,include_catchall){//delegatingconstructor +} + +SubsettedElementTyper(constElementIndexTyper&etyper,conststd::vector<std::vector<int>>&map,boolinclude_catchall=true): +MappedAtomIndexTyper<SubsetAtomMapper,ElementIndexTyper>( +SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ +} +}; + +classSubsettedGninaTyper:publicMappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>{ +public: +SubsettedGninaTyper(conststd::vector<int>&map,boolinclude_catchall=true,boolusec=false): +SubsettedGninaTyper(GninaIndexTyper(usec),map,include_catchall){//delegatingconstructortoavoidmultipleconstructionsoftyper +} + +SubsettedGninaTyper(constGninaIndexTyper&etyper,conststd::vector<int>&map,boolinclude_catchall=true): +MappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>( +SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ +} + +SubsettedGninaTyper(conststd::vector<std::vector<int>>&map,boolinclude_catchall=true,boolusec=false): +SubsettedGninaTyper(GninaIndexTyper(usec),map,include_catchall){//delegatingconstructor +} + +SubsettedGninaTyper(constGninaIndexTyper&etyper,conststd::vector<std::vector<int>>&map,boolinclude_catchall=true): +MappedAtomIndexTyper<SubsetAtomMapper,GninaIndexTyper>( +SubsetAtomMapper(map,include_catchall,etyper.get_type_names()),etyper){ +} +}; + +classFileMappedElementTyper:publicMappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>{ +public: +FileMappedElementTyper(conststd::string&fname,unsignedmaxe=84): +FileMappedElementTyper(ElementIndexTyper(maxe),fname){//delegatingconstructor +} + +FileMappedElementTyper(constElementIndexTyper&etyper,conststd::string&fname): +MappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>( +FileAtomMapper(fname,etyper.get_type_names()),etyper){ +} + +FileMappedElementTyper(std::istream&i,unsignedmaxe=84): +FileMappedElementTyper(ElementIndexTyper(maxe),i){//delegatingconstructor +} + +FileMappedElementTyper(constElementIndexTyper&etyper,std::istream&i): +MappedAtomIndexTyper<FileAtomMapper,ElementIndexTyper>( +FileAtomMapper(i,etyper.get_type_names()),etyper){ +} +}; + +classFileMappedGninaTyper:publicMappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>{ +public: +FileMappedGninaTyper(conststd::string&fname,boolusec=false): +FileMappedGninaTyper(GninaIndexTyper(usec),fname){//delegatingconstructor +} + +FileMappedGninaTyper(constGninaIndexTyper&etyper,conststd::string&fname): +MappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>( +FileAtomMapper(fname,etyper.get_type_names()),etyper){ +} + +FileMappedGninaTyper(std::istream&i,boolusec=false): +FileMappedGninaTyper(GninaIndexTyper(usec),i){//delegatingconstructor +} + +FileMappedGninaTyper(constGninaIndexTyper&etyper,std::istream&i): +MappedAtomIndexTyper<FileAtomMapper,GninaIndexTyper>( +FileAtomMapper(i,etyper.get_type_names()),etyper){ +} +}; + +externFileMappedGninaTyperdefaultGninaReceptorTyper; + +externFileMappedGninaTyperdefaultGninaLigandTyper; -#endif/*ATOMTYPER_H_*/ +}/*namespacelibmolgrid*/ + +#endif/*ATOMTYPER_H_*/ diff --git a/docs/cpp/xml/cartesian__grid_8cpp.xml b/docs/cpp/xml/cartesian__grid_8cpp.xml index 8131718a..af60a343 100644 --- a/docs/cpp/xml/cartesian__grid_8cpp.xml +++ b/docs/cpp/xml/cartesian__grid_8cpp.xml @@ -4,7 +4,7 @@ cartesian_grid.cpp libmolgrid/cartesian_grid.h - + @@ -13,17 +13,15 @@ - + - + - + - - @@ -34,7 +32,9 @@ - + + + @@ -42,70 +42,75 @@ - + + + - + - + - + - - + + - + - + - + - + - + - + - + - + - + - + + + + - + - + - + - + - + - + - + @@ -126,15 +131,16 @@ namespacelibmolgrid{ -templateclassCartesianGrid<Grid<float,3,false>>; -templateclassCartesianGrid<Grid<float,3,true>>; -templateclassCartesianGrid<Grid<double,3,false>>; -templateclassCartesianGrid<Grid<double,3,true>>; +templateclassCartesianGrid<Grid<float,4,false>>; +templateclassCartesianGrid<Grid<float,4,true>>; +templateclassCartesianGrid<Grid<double,4,false>>; +templateclassCartesianGrid<Grid<double,4,true>>; -templateclassCartesianGrid<ManagedGrid<float,3>>; -templateclassCartesianGrid<ManagedGrid<double,3>>; +templateclassCartesianGrid<ManagedGrid<float,4>>; +templateclassCartesianGrid<ManagedGrid<double,4>>; -}/*namespacelibmolgrid*/ + +}/*namespacelibmolgrid*/ diff --git a/docs/cpp/xml/cartesian__grid_8h.xml b/docs/cpp/xml/cartesian__grid_8h.xml index 1ff02290..5437e159 100644 --- a/docs/cpp/xml/cartesian__grid_8h.xml +++ b/docs/cpp/xml/cartesian__grid_8h.xml @@ -2,25 +2,25 @@ cartesian_grid.h + type_traits libmolgrid/grid.h libmolgrid/managed_grid.h + grid_interpolater.h grid_io.h cartesian_grid.cpp - + - + - + - + - - @@ -31,7 +31,9 @@ - + + + @@ -39,86 +41,97 @@ - + + + - + - + - + - - + + - + - + - + - + - + - + - + - + - + - + + + + - + - + - + - + - + - + - + - + + + + + + + - + - + - + @@ -128,6 +141,12 @@ + + + + + + libmolgrid::CartesianGrid @@ -142,35 +161,56 @@ #ifndefCARTESIAN_GRID_H_ #defineCARTESIAN_GRID_H_ -#include"libmolgrid/grid.h" -#include"libmolgrid/managed_grid.h" - -namespacelibmolgrid{ - -//Docstring_CartesianGrid -template<classG> -classCartesianGrid{ -Ggrid_; -float3center_={0,}; -floatresolution_=0.0; -public: -CartesianGrid(constG&g,float3c,floatres):grid_(g),center_(c),resolution_(res){} -~CartesianGrid(){} - -float3center()const{returncenter_;} -floatresolution()const{returnresolution_;} -G&grid(){returngrid_;} -constG&grid()const{returngrid_;} +#include<type_traits> +#include"libmolgrid/grid.h" +#include"libmolgrid/managed_grid.h" + +namespacelibmolgrid{ + +//Docstring_CartesianGrid +template<classG> +classCartesianGrid{ +Ggrid_; +size_tdimensions[3]={0,};//numberofgridpoints +float3center_={0,}; +float3origin_={0,}; +floatresolution_=0.0; +public: +CartesianGrid(constG&g,float3c,floatres):grid_(g),center_(c),resolution_(res){ +dimensions[0]=g.dimension(G::N-3); +dimensions[1]=g.dimension(G::N-2); +dimensions[2]=g.dimension(G::N-1); +origin_.x=center_.x-dimensions[0]*resolution_/2.0; +origin_.y=center_.y-dimensions[1]*resolution_/2.0; +origin_.z=center_.z-dimensions[2]*resolution_/2.0; -typenameG::typeinterpolate(floatx,floaty,floatz)const; +} +~CartesianGrid(){} -}; - -usingCartesianMGrid=CartesianGrid<ManagedGrid<float, 3>>; - -}/*namespacelibmolgrid*/ - -#endif/*CARTESIAN_GRID_H_*/ +float3center()const{returncenter_;} +floatresolution()const{returnresolution_;} +G&grid(){returngrid_;} +constG&grid()const{returngrid_;} + +float3cart2grid(floatx,floaty,floatz)const{ +float3pt={(x-origin_.x)/resolution_,(y-origin_.y)/resolution_,(z-origin_.z)/resolution_}; +returnpt; +} + +float3grid2cart(unsignedi,unsignedj,unsignedk)const{ +float3pt={origin_.x+i*resolution_,origin_.y+j*resolution_,origin_.z+k*resolution_}; +returnpt; +} + +typenameG::typeinterpolate(size_tchannel,floatx,floaty,floatz)const; + +}; + +usingCartesianMGrid=CartesianGrid<ManagedGrid<float, 3>>; + +}/*namespacelibmolgrid*/ + +#endif/*CARTESIAN_GRID_H_*/ diff --git a/docs/cpp/xml/classlibmolgrid_1_1CallbackIndexTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1CallbackIndexTyper.xml index 8d67c552..f9fd4fc8 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1CallbackIndexTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1CallbackIndexTyper.xml @@ -16,7 +16,7 @@ - + @@ -32,7 +32,7 @@ - + std::vector< std::string > @@ -45,7 +45,7 @@ - + const float @@ -59,7 +59,7 @@ - + @@ -88,7 +88,7 @@ - + unsigned @@ -103,10 +103,10 @@ - - CallbackIndexTyper::get_atom_type_index - CallbackIndexTyper::get_int_type - CallbackIndexTyper::get_type_radii + + CallbackIndexTyper::get_atom_type_index + CallbackIndexTyper::get_int_type + CallbackIndexTyper::get_type_radii std::pair< int, float > @@ -125,7 +125,7 @@ - + std::pair< int, float > @@ -144,7 +144,7 @@ - + std::vector< std::string > @@ -159,7 +159,7 @@ - + std::vector< float > @@ -174,7 +174,7 @@ - + float @@ -283,7 +283,7 @@ - + libmolgrid::CallbackIndexTyperAtomIndexTyper libmolgrid::CallbackIndexTyperAtomIndexTyperFunc diff --git a/docs/cpp/xml/classlibmolgrid_1_1CallbackVectorTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1CallbackVectorTyper.xml index f79d279b..ed2c1c65 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1CallbackVectorTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1CallbackVectorTyper.xml @@ -16,7 +16,7 @@ - + @@ -32,7 +32,7 @@ - + std::vector< std::string > @@ -45,7 +45,7 @@ - + @@ -74,7 +74,7 @@ - + unsigned @@ -89,7 +89,7 @@ - + float @@ -112,7 +112,7 @@ - + std::vector< std::string > @@ -126,7 +126,7 @@ - + std::pair< int, float > @@ -244,7 +244,7 @@ - + libmolgrid::CallbackVectorTyperAtomTyper libmolgrid::CallbackVectorTyperAtomVectorTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1CartesianGrid.xml b/docs/cpp/xml/classlibmolgrid_1_1CartesianGrid.xml index ef6f18f3..aa8bd829 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1CartesianGrid.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1CartesianGrid.xml @@ -20,7 +20,21 @@ - + + + + size_t + size_t dimensions[3] + [3] + dimensions + = {0,} + + + + + + + float3 @@ -34,7 +48,21 @@ - + + + + float3 + float3 origin_ + + origin_ + = {0,} + + + + + + + float @@ -48,7 +76,7 @@ - + @@ -76,7 +104,7 @@ - + @@ -89,7 +117,7 @@ - + float3 @@ -103,7 +131,7 @@ - + float @@ -117,7 +145,7 @@ - + G & @@ -131,7 +159,7 @@ - + const G & @@ -144,13 +172,69 @@ - + + + + float3 + float3 cart2grid + (float x, float y, float z) const + cart2grid + + float + x + + + float + y + + + float + z + + +return grid coordinates (not rounded) for Cartesian coordinates + + + + + + + + + float3 + float3 grid2cart + (unsigned i, unsigned j, unsigned k) const + grid2cart + + unsigned + i + + + unsigned + j + + + unsigned + k + + +return Cartesian coordinates of provided grid position + + + + + + - + G::type G::type interpolate - (float x, float y, float z) const + (size_t channel, float x, float y, float z) const interpolate + + size_t + channel + float x @@ -170,7 +254,7 @@ - + @@ -178,15 +262,19 @@ - + + libmolgrid::CartesianGridcart2grid libmolgrid::CartesianGridCartesianGrid libmolgrid::CartesianGridcenter libmolgrid::CartesianGridcenter_ + libmolgrid::CartesianGriddimensions libmolgrid::CartesianGridgrid libmolgrid::CartesianGridgrid + libmolgrid::CartesianGridgrid2cart libmolgrid::CartesianGridgrid_ - libmolgrid::CartesianGridinterpolate + libmolgrid::CartesianGridinterpolate + libmolgrid::CartesianGridorigin_ libmolgrid::CartesianGridresolution libmolgrid::CartesianGridresolution_ libmolgrid::CartesianGrid~CartesianGrid diff --git a/docs/cpp/xml/classlibmolgrid_1_1ElementIndexTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1ElementIndexTyper.xml index 9df2e612..261a4c5c 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1ElementIndexTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1ElementIndexTyper.xml @@ -16,7 +16,7 @@ - + const float @@ -30,7 +30,7 @@ - + @@ -50,7 +50,7 @@ - + @@ -63,7 +63,7 @@ - + unsigned @@ -78,7 +78,7 @@ - + std::pair< int, float > @@ -97,7 +97,7 @@ - + std::pair< int, float > @@ -116,7 +116,7 @@ - + std::vector< std::string > @@ -131,7 +131,7 @@ - + std::vector< float > @@ -146,7 +146,7 @@ - + float @@ -256,7 +256,7 @@ - + libmolgrid::ElementIndexTyperAtomIndexTyper libmolgrid::ElementIndexTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1ExampleExtractor.xml b/docs/cpp/xml/classlibmolgrid_1_1ExampleExtractor.xml index a80ac6da..be8bce0c 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1ExampleExtractor.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1ExampleExtractor.xml @@ -177,7 +177,7 @@ ExampleDataset::num_types - ExampleProvider::num_types + ExampleProvider::num_types size_t @@ -210,7 +210,7 @@ ExampleDataset::get_type_names - ExampleProvider::get_type_names + ExampleProvider::get_type_names diff --git a/docs/cpp/xml/classlibmolgrid_1_1ExampleProvider.xml b/docs/cpp/xml/classlibmolgrid_1_1ExampleProvider.xml index ee9c132b..0eea5049 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1ExampleProvider.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1ExampleProvider.xml @@ -15,7 +15,7 @@ - + ExampleExtractor @@ -28,7 +28,7 @@ - + ExampleProviderSettings @@ -41,7 +41,7 @@ - + size_t @@ -55,7 +55,7 @@ - + @@ -75,7 +75,7 @@ - + @@ -96,7 +96,7 @@ - + @@ -118,7 +118,7 @@ - + @@ -144,7 +144,7 @@ - + @@ -171,7 +171,7 @@ - + @@ -193,7 +193,7 @@ - + @@ -206,7 +206,7 @@ - + void @@ -229,7 +229,7 @@ - + void @@ -252,7 +252,7 @@ - + size_t @@ -266,7 +266,7 @@ - + ExampleProvider::populate @@ -285,7 +285,7 @@ - + Example @@ -298,8 +298,8 @@ - - ExampleProvider::next + + ExampleProvider::next size_t @@ -313,7 +313,7 @@ - + size_t @@ -327,7 +327,7 @@ - + size_t @@ -341,7 +341,7 @@ - + size_t @@ -355,7 +355,7 @@ - + void @@ -369,7 +369,7 @@ - + void @@ -387,7 +387,7 @@ - + const ExampleProviderSettings & @@ -401,7 +401,7 @@ - + ExampleProvider::createProvider @@ -425,8 +425,8 @@ - - ExampleProvider::next_batch + + ExampleProvider::next_batch std::vector< Example > @@ -445,7 +445,7 @@ - + bool @@ -459,7 +459,7 @@ - + ExampleExtractor & @@ -472,7 +472,7 @@ - + ExampleRefProvider & @@ -485,7 +485,7 @@ - + size_t @@ -499,7 +499,7 @@ - + std::vector< std::string > @@ -513,7 +513,7 @@ - + size_t @@ -527,15 +527,16 @@ - + Given a file of examples, provide Example classes one at a time This contains an ExampleRefProvider, which can be configured using a single settings object if so desired, and an example extractor. Note that cache_structs is true by default which will load the entirety of the dataset into memory. +An example files contains a single example on each line where an example consists of some number of numerical labels (num_labels, will be auto-detected if not specified) followed by file paths to molecular data, all space separated. - + libmolgrid::ExampleProviderat_new_epoch libmolgrid::ExampleProvidercreateProvider diff --git a/docs/cpp/xml/classlibmolgrid_1_1FileAtomMapper.xml b/docs/cpp/xml/classlibmolgrid_1_1FileAtomMapper.xml index 08f9ef77..49d9dabe 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1FileAtomMapper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1FileAtomMapper.xml @@ -16,7 +16,7 @@ - + std::vector< int > @@ -29,7 +29,7 @@ - + std::vector< std::string > @@ -42,7 +42,7 @@ - + @@ -62,7 +62,7 @@ - + @@ -86,7 +86,7 @@ - + @@ -108,7 +108,7 @@ - + @@ -121,7 +121,7 @@ - + unsigned @@ -136,7 +136,7 @@ - + int @@ -155,7 +155,7 @@ - + std::vector< std::string > @@ -170,7 +170,7 @@ - + @@ -203,7 +203,7 @@ - + libmolgrid::FileAtomMapperAtomIndexTypeMapper libmolgrid::FileAtomMapperFileAtomMapper diff --git a/docs/cpp/xml/classlibmolgrid_1_1FileMappedElementTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1FileMappedElementTyper.xml index 983f6e58..b27d5029 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1FileMappedElementTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1FileMappedElementTyper.xml @@ -25,7 +25,7 @@ - + @@ -46,7 +46,7 @@ - + @@ -68,7 +68,7 @@ - + @@ -89,7 +89,7 @@ - + unsigned @@ -103,7 +103,7 @@ - + unsigned @@ -143,7 +143,7 @@ - + std::pair< int, float > @@ -162,7 +162,7 @@ - + std::vector< std::string > @@ -176,7 +176,7 @@ - + std::vector< std::string > @@ -210,7 +210,7 @@ - + std::vector< float > @@ -281,7 +281,7 @@ - + ElementIndexTyper @@ -294,7 +294,7 @@ - + std::vector< float > @@ -307,7 +307,7 @@ - + @@ -420,7 +420,7 @@ - + libmolgrid::FileMappedElementTyperAtomIndexTyper libmolgrid::FileMappedElementTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1FileMappedGninaTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1FileMappedGninaTyper.xml index b006b8c0..e6898308 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1FileMappedGninaTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1FileMappedGninaTyper.xml @@ -25,7 +25,7 @@ - + @@ -46,7 +46,7 @@ - + @@ -68,7 +68,7 @@ - + @@ -89,7 +89,7 @@ - + unsigned @@ -103,7 +103,7 @@ - + unsigned @@ -143,7 +143,7 @@ - + std::pair< int, float > @@ -162,7 +162,7 @@ - + std::vector< std::string > @@ -176,7 +176,7 @@ - + std::vector< std::string > @@ -210,7 +210,7 @@ - + std::vector< float > @@ -281,7 +281,7 @@ - + GninaIndexTyper @@ -294,7 +294,7 @@ - + std::vector< float > @@ -307,7 +307,7 @@ - + @@ -420,7 +420,7 @@ - + libmolgrid::FileMappedGninaTyperAtomIndexTyper libmolgrid::FileMappedGninaTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1GninaIndexTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1GninaIndexTyper.xml index c6c61ac3..c6826600 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1GninaIndexTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1GninaIndexTyper.xml @@ -285,10 +285,20 @@ +Create a gnina typer. + +usec + + +use the gnina determined covalent radius. + + + + - + @@ -301,7 +311,7 @@ - + unsigned @@ -316,7 +326,7 @@ - + std::pair< int, float > @@ -336,7 +346,7 @@ - + GninaVectorTyper::get_atom_type_vector @@ -356,7 +366,7 @@ - + std::vector< std::string > @@ -371,7 +381,7 @@ - + std::vector< float > @@ -386,7 +396,7 @@ - + const info & @@ -404,7 +414,7 @@ - + GninaVectorTyper::get_atom_type_vector GninaVectorTyper::get_vector_type_radii @@ -462,7 +472,7 @@ - + void @@ -534,7 +544,7 @@ - + libmolgrid::GninaIndexTyperAliphaticCarbonXSHydrophobe libmolgrid::GninaIndexTyperAliphaticCarbonXSNonHydrophobe diff --git a/docs/cpp/xml/classlibmolgrid_1_1GninaVectorTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1GninaVectorTyper.xml index 8b46d0fe..33133f62 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1GninaVectorTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1GninaVectorTyper.xml @@ -203,7 +203,7 @@ - + @@ -218,7 +218,7 @@ - + @@ -261,7 +261,7 @@ - + @@ -281,7 +281,7 @@ - + @@ -294,7 +294,7 @@ - + unsigned @@ -309,7 +309,7 @@ - + float @@ -332,7 +332,7 @@ - + std::vector< float > @@ -347,7 +347,7 @@ - + std::vector< std::string > @@ -361,7 +361,7 @@ - + std::pair< int, float > @@ -466,7 +466,7 @@ - + libmolgrid::GninaVectorTyperAD_depth libmolgrid::GninaVectorTyperAD_heteroatom diff --git a/docs/cpp/xml/classlibmolgrid_1_1Grid.xml b/docs/cpp/xml/classlibmolgrid_1_1Grid.xml index d5f776f4..70211899 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1Grid.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1Grid.xml @@ -271,11 +271,13 @@ GridMaker::backward_relevance GridMaker::check_index_args GridMaker::check_vector_args + GridInterpolater::checkGrids CoordinateSet::copyTo ManagedGridBase< Dtype, 1 >::dimension Example::extract_label Example::extract_labels Transform::forward + GridInterpolater::forward GridMaker::forward Grid< Dtype, NumDims, true >::Grid Grid< Dtype, 1, isCUDA >::Grid @@ -367,6 +369,7 @@ GridMaker::backward_gradients + GridInterpolater::checkGrids ManagedGridBase< Dtype, 1 >::copyFrom Grid< Dtype, NumDims, true >::copyFrom Grid< Dtype, 1, isCUDA >::copyFrom diff --git a/docs/cpp/xml/classlibmolgrid_1_1MappedAtomIndexTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1MappedAtomIndexTyper.xml index 4bbfc142..fcd61cb6 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1MappedAtomIndexTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1MappedAtomIndexTyper.xml @@ -24,12 +24,12 @@ - - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_atom_type_index - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_int_type - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_type_names - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::num_types + + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_atom_type_index + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_int_type + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_type_names + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::num_types Typer @@ -42,10 +42,10 @@ - - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_atom_type_index - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_int_type - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper + + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_atom_type_index + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_int_type + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper std::vector< float > @@ -58,9 +58,9 @@ - - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_type_radii - MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper + + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::get_type_radii + MappedAtomIndexTyper< SubsetAtomMapper, ElementIndexTyper >::MappedAtomIndexTyper @@ -83,7 +83,7 @@ - + @@ -96,7 +96,7 @@ - + unsigned @@ -111,7 +111,7 @@ - + std::pair< int, float > @@ -130,7 +130,7 @@ - + std::pair< int, float > @@ -149,7 +149,7 @@ - + std::vector< std::string > @@ -164,7 +164,7 @@ - + std::vector< float > @@ -179,7 +179,7 @@ - + float @@ -294,7 +294,7 @@ - + libmolgrid::MappedAtomIndexTyperAtomIndexTyper libmolgrid::MappedAtomIndexTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1NullIndexTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1NullIndexTyper.xml index 1a3067e1..ce33b0d8 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1NullIndexTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1NullIndexTyper.xml @@ -16,7 +16,7 @@ - + @@ -29,7 +29,7 @@ - + unsigned @@ -44,7 +44,7 @@ - + std::pair< int, float > @@ -63,7 +63,7 @@ - + std::pair< int, float > @@ -82,7 +82,7 @@ - + std::vector< std::string > @@ -97,7 +97,7 @@ - + std::vector< float > @@ -112,7 +112,7 @@ - + float @@ -221,7 +221,7 @@ - + libmolgrid::NullIndexTyperAtomIndexTyper libmolgrid::NullIndexTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1Quaternion.xml b/docs/cpp/xml/classlibmolgrid_1_1Quaternion.xml index 816a72b6..7430d6be 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1Quaternion.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1Quaternion.xml @@ -437,6 +437,7 @@ Transform::backward + GridInterpolater::forward Quaternion::transform @@ -488,6 +489,7 @@ Transform::backward + GridInterpolater::forward diff --git a/docs/cpp/xml/classlibmolgrid_1_1SubsetAtomMapper.xml b/docs/cpp/xml/classlibmolgrid_1_1SubsetAtomMapper.xml index d5f85d4a..33e1415f 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1SubsetAtomMapper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1SubsetAtomMapper.xml @@ -16,7 +16,7 @@ - + std::vector< std::string > @@ -29,7 +29,7 @@ - + int @@ -43,7 +43,7 @@ - + unsigned @@ -57,7 +57,7 @@ - + @@ -87,7 +87,7 @@ - + @@ -115,7 +115,7 @@ - + unsigned @@ -130,7 +130,7 @@ - + int @@ -149,7 +149,7 @@ - + std::vector< std::string > @@ -164,7 +164,7 @@ - + @@ -196,7 +196,7 @@ - + libmolgrid::SubsetAtomMapperAtomIndexTypeMapper libmolgrid::SubsetAtomMapperdefault_type diff --git a/docs/cpp/xml/classlibmolgrid_1_1SubsettedElementTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1SubsettedElementTyper.xml index a64c7585..c7942d18 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1SubsettedElementTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1SubsettedElementTyper.xml @@ -30,7 +30,7 @@ - + @@ -56,7 +56,7 @@ - + @@ -83,7 +83,7 @@ - + @@ -109,7 +109,7 @@ - + unsigned @@ -123,7 +123,7 @@ - + unsigned @@ -163,7 +163,7 @@ - + std::pair< int, float > @@ -182,7 +182,7 @@ - + std::vector< std::string > @@ -196,7 +196,7 @@ - + std::vector< std::string > @@ -230,7 +230,7 @@ - + std::vector< float > @@ -301,7 +301,7 @@ - + ElementIndexTyper @@ -314,7 +314,7 @@ - + std::vector< float > @@ -327,7 +327,7 @@ - + @@ -440,7 +440,7 @@ - + libmolgrid::SubsettedElementTyperAtomIndexTyper libmolgrid::SubsettedElementTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1SubsettedGninaTyper.xml b/docs/cpp/xml/classlibmolgrid_1_1SubsettedGninaTyper.xml index 489210ee..28237206 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1SubsettedGninaTyper.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1SubsettedGninaTyper.xml @@ -30,7 +30,7 @@ - + @@ -56,7 +56,7 @@ - + @@ -83,7 +83,7 @@ - + @@ -109,7 +109,7 @@ - + unsigned @@ -123,7 +123,7 @@ - + unsigned @@ -163,7 +163,7 @@ - + std::pair< int, float > @@ -182,7 +182,7 @@ - + std::vector< std::string > @@ -196,7 +196,7 @@ - + std::vector< std::string > @@ -230,7 +230,7 @@ - + std::vector< float > @@ -301,7 +301,7 @@ - + GninaIndexTyper @@ -314,7 +314,7 @@ - + std::vector< float > @@ -327,7 +327,7 @@ - + @@ -440,7 +440,7 @@ - + libmolgrid::SubsettedGninaTyperAtomIndexTyper libmolgrid::SubsettedGninaTyperAtomTyper diff --git a/docs/cpp/xml/classlibmolgrid_1_1Transform.xml b/docs/cpp/xml/classlibmolgrid_1_1Transform.xml index 2d6b6033..b47732b2 100644 --- a/docs/cpp/xml/classlibmolgrid_1_1Transform.xml +++ b/docs/cpp/xml/classlibmolgrid_1_1Transform.xml @@ -302,6 +302,7 @@ + GridInterpolater::forward float3 @@ -315,6 +316,7 @@ + GridInterpolater::forward GridMaker::forward @@ -329,6 +331,7 @@ + GridInterpolater::forward void diff --git a/docs/cpp/xml/common_8h.xml b/docs/cpp/xml/common_8h.xml index a04bc951..c3884058 100644 --- a/docs/cpp/xml/common_8h.xml +++ b/docs/cpp/xml/common_8h.xml @@ -34,51 +34,53 @@ - + - + - + - + - + - + - + - + - + - + - + - + - + - + - + + + - + - + - + @@ -87,37 +89,37 @@ - - - + - + - + + + - + - + - + - + - + - + - + - + @@ -127,35 +129,37 @@ + + - + - + - + - + - + - + - + - + - + - + @@ -164,70 +168,74 @@ - + - + - + + + + + - - - + - + + + - + - + - + - + - + - + - + - + - + - + - + - + - + - + - + diff --git a/docs/cpp/xml/coordinateset_8h.xml b/docs/cpp/xml/coordinateset_8h.xml index 8d318d01..b45d8c47 100644 --- a/docs/cpp/xml/coordinateset_8h.xml +++ b/docs/cpp/xml/coordinateset_8h.xml @@ -145,22 +145,24 @@ - + - + - + + + - + @@ -190,13 +192,13 @@ - + - + - + @@ -206,7 +208,7 @@ - + @@ -214,17 +216,21 @@ - + + + + + - - - + + + @@ -234,7 +240,7 @@ - + @@ -242,7 +248,7 @@ - + @@ -257,9 +263,9 @@ - + - + diff --git a/docs/cpp/xml/dir_68267d1309a1af8e8297ef4c3efbcdba.xml b/docs/cpp/xml/dir_68267d1309a1af8e8297ef4c3efbcdba.xml index 8153071b..6e9f84c7 100644 --- a/docs/cpp/xml/dir_68267d1309a1af8e8297ef4c3efbcdba.xml +++ b/docs/cpp/xml/dir_68267d1309a1af8e8297ef4c3efbcdba.xml @@ -12,6 +12,7 @@ example_extractor.cpp example_provider.cpp exampleref_providers.cpp + grid_interpolater.cpp grid_io.cpp grid_maker.cpp grid_maker.cu diff --git a/docs/cpp/xml/example_8h.xml b/docs/cpp/xml/example_8h.xml index 589ecfb8..57abe573 100644 --- a/docs/cpp/xml/example_8h.xml +++ b/docs/cpp/xml/example_8h.xml @@ -161,22 +161,24 @@ - + - + - + + + - + @@ -206,13 +208,13 @@ - + - + - + @@ -222,7 +224,7 @@ - + @@ -230,17 +232,21 @@ - + + + + + - - - + + + @@ -254,7 +260,7 @@ - + @@ -316,6 +322,8 @@ +Class for storing a single example as atomic coordinates with their associated atom types and labels. An example consists of one or more atom sets. Each set can be typed differently. +Created on: Feb 27, 2019 Author: dkoes diff --git a/docs/cpp/xml/example__provider_8h.xml b/docs/cpp/xml/example__provider_8h.xml index a16d4eda..f4a0fc3b 100644 --- a/docs/cpp/xml/example__provider_8h.xml +++ b/docs/cpp/xml/example__provider_8h.xml @@ -258,87 +258,87 @@ namespacelibmolgrid{ //Docstring_ExampleProvider -classExampleProvider{ -std::shared_ptr<ExampleRefProvider>provider; -ExampleExtractorextractor; -ExampleProviderSettingsinit_settings;//savesettingscreatedwith -size_tlast_epoch=0; - -public: - -staticstd::shared_ptr<ExampleRefProvider>createProvider(constExampleProviderSettings&settings); - -ExampleProvider(constExampleProviderSettings&settings=ExampleProviderSettings()); - -ExampleProvider(constExampleProviderSettings&settings,std::shared_ptr<AtomTyper>t); - -ExampleProvider(constExampleProviderSettings&settings,std::shared_ptr<AtomTyper>t1,std::shared_ptr<AtomTyper>t2); - -ExampleProvider(constExampleProviderSettings&settings,conststd::vector<std::shared_ptr<AtomTyper>>&typrs, -conststd::vector<std::string>&molcaches=std::vector<std::string>()); +classExampleProvider{ +std::shared_ptr<ExampleRefProvider>provider; +ExampleExtractorextractor; +ExampleProviderSettingsinit_settings;//savesettingscreatedwith +size_tlast_epoch=0; + +public: + +staticstd::shared_ptr<ExampleRefProvider>createProvider(constExampleProviderSettings&settings); + +ExampleProvider(constExampleProviderSettings&settings=ExampleProviderSettings()); + +ExampleProvider(constExampleProviderSettings&settings,std::shared_ptr<AtomTyper>t); + +ExampleProvider(constExampleProviderSettings&settings,std::shared_ptr<AtomTyper>t1,std::shared_ptr<AtomTyper>t2); -ExampleProvider(std::shared_ptr<ExampleRefProvider>p,constExampleExtractor&e); -virtual~ExampleProvider(){} +ExampleProvider(constExampleProviderSettings&settings,conststd::vector<std::shared_ptr<AtomTyper>>&typrs, +conststd::vector<std::string>&molcaches=std::vector<std::string>()); -virtualvoidpopulate(conststd::string&fname,intnum_labels=-1); -virtualvoidpopulate(conststd::vector<std::string>&fnames,intnum_labels=-1); - -virtualsize_tnum_labels()const{returnprovider->num_labels();} - -virtualvoidnext(Example&ex); -virtualExamplenext(){Exampleex;next(ex);returnex;} - -virtualsize_tget_small_epoch_num()const{returnprovider->get_small_epoch_num();} - -virtualsize_tget_large_epoch_num()const{returnprovider->get_large_epoch_num();} - -virtualsize_tsmall_epoch_size()const{returnprovider->small_epoch_size();} - -virtualsize_tlarge_epoch_size()const{returnprovider->large_epoch_size();} - -virtualvoidreset(){provider->reset();} - -virtualvoidskip(unsignedn); - -constExampleProviderSettings&settings()const{returninit_settings;} - +ExampleProvider(std::shared_ptr<ExampleRefProvider>p,constExampleExtractor&e); +virtual~ExampleProvider(){} + +virtualvoidpopulate(conststd::string&fname,intnum_labels=-1); +virtualvoidpopulate(conststd::vector<std::string>&fnames,intnum_labels=-1); + +virtualsize_tnum_labels()const{returnprovider->num_labels();} + +virtualvoidnext(Example&ex); +virtualExamplenext(){Exampleex;next(ex);returnex;} + +virtualsize_tget_small_epoch_num()const{returnprovider->get_small_epoch_num();} + +virtualsize_tget_large_epoch_num()const{returnprovider->get_large_epoch_num();} + +virtualsize_tsmall_epoch_size()const{returnprovider->small_epoch_size();} + +virtualsize_tlarge_epoch_size()const{returnprovider->large_epoch_size();} + +virtualvoidreset(){provider->reset();} + +virtualvoidskip(unsignedn); -virtualvoidnext_batch(std::vector<Example>&ex,unsignedbatch_size=0); - -virtualstd::vector<Example>next_batch(unsignedbatch_size=0){ -std::vector<Example>ex; -next_batch(ex,batch_size); -returnex; -} - -boolat_new_epoch(){ -if(init_settings.iteration_scheme==LargeEpoch){ -size_te=provider->get_large_epoch_num(); -if(e!=last_epoch){ -last_epoch=e; -returntrue; -} -}elseif(init_settings.iteration_scheme==SmallEpoch){ -size_te=provider->get_small_epoch_num(); -if(e!=last_epoch){ -last_epoch=e; -returntrue; -} -} -returnfalse; -} - -ExampleExtractor&get_extractor(){returnextractor;} -ExampleRefProvider&get_provider(){return*provider;} - -size_tnum_types()const{returnextractor.num_types();} -std::vector<std::string>get_type_names()const{returnextractor.get_type_names();} -size_tsize()const{returnprovider->size();} -}; - -}/*namespacelibmolgrid*/ - -#endif/*EXAMPLE_PROVIDER_H_*/ +constExampleProviderSettings&settings()const{returninit_settings;} + + +virtualvoidnext_batch(std::vector<Example>&ex,unsignedbatch_size=0); + +virtualstd::vector<Example>next_batch(unsignedbatch_size=0){ +std::vector<Example>ex; +next_batch(ex,batch_size); +returnex; +} + +boolat_new_epoch(){ +if(init_settings.iteration_scheme==LargeEpoch){ +size_te=provider->get_large_epoch_num(); +if(e!=last_epoch){ +last_epoch=e; +returntrue; +} +}elseif(init_settings.iteration_scheme==SmallEpoch){ +size_te=provider->get_small_epoch_num(); +if(e!=last_epoch){ +last_epoch=e; +returntrue; +} +} +returnfalse; +} + +ExampleExtractor&get_extractor(){returnextractor;} +ExampleRefProvider&get_provider(){return*provider;} + +size_tnum_types()const{returnextractor.num_types();} +std::vector<std::string>get_type_names()const{returnextractor.get_type_names();} +size_tsize()const{returnprovider->size();} +}; + +}/*namespacelibmolgrid*/ + +#endif/*EXAMPLE_PROVIDER_H_*/ diff --git a/docs/cpp/xml/grid_8h.xml b/docs/cpp/xml/grid_8h.xml index cb01b201..75992cf0 100644 --- a/docs/cpp/xml/grid_8h.xml +++ b/docs/cpp/xml/grid_8h.xml @@ -93,51 +93,53 @@ - + - + - + - + - + - + - + - + - + - + - + - + - + - + - + + + - + - + - + @@ -146,37 +148,37 @@ - - - + - + - + + + - + - + - + - + - + - + - + - + @@ -186,101 +188,107 @@ + + - + - + - + - + - + - + - + - + - + - + - + - + - + + + + + - - - + - + + + - + - + - + - + - + - + - + - + - + - + - + - + - + - + - + diff --git a/docs/cpp/xml/grid__io_8cpp.xml b/docs/cpp/xml/grid__io_8cpp.xml index 4edfd8f2..1ceb3f7f 100644 --- a/docs/cpp/xml/grid__io_8cpp.xml +++ b/docs/cpp/xml/grid__io_8cpp.xml @@ -7,13 +7,13 @@ fstream iomanip - + - + - + @@ -21,24 +21,22 @@ - - + + - + - + - + - - @@ -49,7 +47,9 @@ - + + + @@ -57,7 +57,7 @@ - + @@ -65,73 +65,78 @@ - + + + - + - + - + - + - - + + - + - + - + - + - + - + - + - + - + - + + + + - + - + - + - + - + - + - + @@ -267,7 +272,7 @@ voidread_dx(conststd::string&fname,Grid<Dtype, 3>&grid){ std::ifstreamf(fname.c_str()); if(!f)throwinvalid_argument("Couldnotreadfile"+fname); -returnread_dx<Dtype>(f,grid); +read_dx<Dtype>(f,grid); } @@ -311,7 +316,7 @@ voidwrite_dx(conststd::string&fname,constGrid<DType, 3>&grid,constfloat3&center,floatresolution,floatscale){ std::ofstreamf(fname.c_str()); if(!f)throwinvalid_argument("Couldnotopenfile"+fname); -returnwrite_dx(f,grid,center,resolution,scale); +write_dx(f,grid,center,resolution,scale); } template<typenameDtype> @@ -364,7 +369,7 @@ voidwrite_map(conststd::string&fname,constGrid<DType, 3>&grid,constfloat3&center,floatresolution,floatscale){ std::ofstreamf(fname.c_str()); if(!f)throwinvalid_argument("Couldnotopenfile"+fname); -returnwrite_map(f,grid,center,resolution,scale); +write_map(f,grid,center,resolution,scale); } diff --git a/docs/cpp/xml/grid__io_8h.xml b/docs/cpp/xml/grid__io_8h.xml index 8bed32b5..736175a0 100644 --- a/docs/cpp/xml/grid__io_8h.xml +++ b/docs/cpp/xml/grid__io_8h.xml @@ -6,20 +6,18 @@ iostream grid_io.cpp - + - + - + - + - - @@ -30,7 +28,9 @@ - + + + @@ -38,7 +38,7 @@ - + @@ -46,70 +46,75 @@ - + + + - + - + - + - - + + - + - + - + - + - + - + - + - + - + - + + + + - + - + - + - + - + - + - + @@ -173,26 +178,26 @@ voidwrite_dx_grids(conststd::string&prefix,conststd::vector<std::string>&names,constGrid<Dtype,4>&grid,constfloat3&center,floatresolution,floatscale=1.0); //Docstring_read_dx_grids -template<typenameDtype> -voidread_dx_grids(conststd::string&prefix,conststd::vector<std::string>&names,Grid<Dtype,4>&grid); - -//Docstring_write_map -template<typenameDType> -voidwrite_map(std::ostream&out,constGrid<DType,3>&grid,constfloat3&center,floatresolution,floatscale=1.0); -template<typenameDType> -voidwrite_map(conststd::string&fname,constGrid<DType,3>&grid,constfloat3&center,floatresolution,floatscale=1.0); - -//dumprawdatainbinary -template<classG> -voidwrite_bin(std::ostream&out,constG&grid){ -out.write((char*)grid.data(),grid.size()*sizeof(typenameG::type)); -} +template<typenameDtype> +voidread_dx_grids(conststd::string&prefix,conststd::vector<std::string>&names,Grid<Dtype,4>&grid); + +//Docstring_write_map +template<typenameDType> +voidwrite_map(std::ostream&out,constGrid<DType,3>&grid,constfloat3&center,floatresolution,floatscale=1.0); +template<typenameDType> +voidwrite_map(conststd::string&fname,constGrid<DType,3>&grid,constfloat3&center,floatresolution,floatscale=1.0); + +//dumprawdatainbinary +template<classG> +voidwrite_bin(std::ostream&out,constG&grid){ +out.write((char*)grid.data(),grid.size()*sizeof(typenameG::type)); +} + +} + -} - - - -#endif/*GRID_IO_H_*/ + +#endif/*GRID_IO_H_*/ diff --git a/docs/cpp/xml/grid__maker_8cpp.xml b/docs/cpp/xml/grid__maker_8cpp.xml index ea05222e..576eaa87 100644 --- a/docs/cpp/xml/grid__maker_8cpp.xml +++ b/docs/cpp/xml/grid__maker_8cpp.xml @@ -228,7 +228,7 @@ }else{ final_radius_multiple=(1+2*grm*grm)/(2*grm); } -dim=::round(dimension/resolution)+1; +dim=std::round(dimension/resolution)+1; binary=bin; A=exp(-2*grm*grm)*4*grm*grm;//*d^2/r^2 diff --git a/docs/cpp/xml/grid__maker_8h.xml b/docs/cpp/xml/grid__maker_8h.xml index 3b8e416e..66135bbd 100644 --- a/docs/cpp/xml/grid__maker_8h.xml +++ b/docs/cpp/xml/grid__maker_8h.xml @@ -268,10 +268,10 @@ CUDA_CALLABLE_MEMBERfloatget_resolution()const{returnresolution;} -CUDA_CALLABLE_MEMBERvoidset_resolution(floatres){resolution=res;dim=::round(dimension/resolution)+1;} +CUDA_CALLABLE_MEMBERvoidset_resolution(floatres){resolution=res;dim=std::round(dimension/resolution)+1;} CUDA_CALLABLE_MEMBERfloatget_dimension()const{returndimension;} -CUDA_CALLABLE_MEMBERvoidset_dimension(floatd){dimension=d;dim=::round(dimension/resolution)+1;} +CUDA_CALLABLE_MEMBERvoidset_dimension(floatd){dimension=d;dim=std::round(dimension/resolution)+1;} CUDA_CALLABLE_MEMBERunsignedget_first_dim()const{returndim;} diff --git a/docs/cpp/xml/index.xml b/docs/cpp/xml/index.xml index a7894c01..e2637501 100644 --- a/docs/cpp/xml/index.xml +++ b/docs/cpp/xml/index.xml @@ -96,7 +96,9 @@ libmolgrid::CartesianGrid grid_ + dimensions center_ + origin_ resolution_ CartesianGrid ~CartesianGrid @@ -104,7 +106,9 @@ resolution grid grid - interpolate + cart2grid + grid2cart + interpolate libmolgrid::CoordCache MemCache @@ -496,11 +500,16 @@ libmolgrid::GridInterpolater in_resolution - in_dimension out_resolution + in_dimension out_dimension + in_dim + out_dim pad_value - GridInterpolater + checkGrids + get_pt + interpolate + GridInterpolater ~GridInterpolater get_in_resolution get_out_resolution @@ -512,7 +521,10 @@ set_out_dimension forward forward + forward forward + forward + forward libmolgrid::GridMaker resolution @@ -1028,6 +1040,8 @@ defaultGninaLigandTyper typ_vec_size is_numeric + cart2grid + grid2cart read_dx_helper write_dx write_dx @@ -1104,6 +1118,8 @@ grid.h EXPAND_GRID_DEFINITIONS + grid_interpolater.cpp + grid_interpolater.h grid_io.cpp diff --git a/docs/cpp/xml/libmolgrid_8h.xml b/docs/cpp/xml/libmolgrid_8h.xml index a67c94d1..c2948e8d 100644 --- a/docs/cpp/xml/libmolgrid_8h.xml +++ b/docs/cpp/xml/libmolgrid_8h.xml @@ -47,10 +47,10 @@ - + - + @@ -60,24 +60,26 @@ - + - + - + - + - + + + - + - + @@ -90,24 +92,24 @@ - - - + - + - + + + - + - + - + @@ -130,13 +132,15 @@ + + - + - + @@ -145,13 +149,13 @@ - + - + - + @@ -161,7 +165,7 @@ - + @@ -169,37 +173,41 @@ - + + + + + - - - + - + + + - + - + - + - + - + @@ -214,29 +222,29 @@ - - + + - + - + - + - + - + - + - + diff --git a/docs/cpp/xml/managed__grid_8h.xml b/docs/cpp/xml/managed__grid_8h.xml index c4fc2ab2..73847481 100644 --- a/docs/cpp/xml/managed__grid_8h.xml +++ b/docs/cpp/xml/managed__grid_8h.xml @@ -102,74 +102,76 @@ - + - - + + - + - - - - - + + + - + - + - + + + - + + + - + - + - + - + - + - + - + - + - + - + - + @@ -179,58 +181,64 @@ + + - + - + - + - + - + - + - + - + - + - + - + - + - + + + + + - - - + - + + + - + @@ -239,41 +247,41 @@ - + - + - + - + - + - + - + - + - + - + - + - + - + diff --git a/docs/cpp/xml/namespacelibmolgrid.xml b/docs/cpp/xml/namespacelibmolgrid.xml index b30f4afe..b099e60a 100644 --- a/docs/cpp/xml/namespacelibmolgrid.xml +++ b/docs/cpp/xml/namespacelibmolgrid.xml @@ -134,7 +134,7 @@ - + ::float3 @@ -163,7 +163,7 @@ - + FileMappedGninaTyper @@ -177,7 +177,7 @@ - + StringCache @@ -632,36 +632,12 @@ input grids - - -center - - - - - - - -resolution - - - - - - - -scale - - -multiply each value by this factor - - - + @@ -702,7 +678,7 @@ - + write_map @@ -743,7 +719,7 @@ - + @@ -769,7 +745,7 @@ - + std::ostream & @@ -834,6 +810,7 @@ Grid< Dtype, 1, isCUDA >::check_index GridMaker::check_index_args GridMaker::check_vector_args + GridInterpolater::checkGrids CoordinateSet::CoordinateSet CoordinateSet::copyTo Example::extract_label @@ -1002,6 +979,74 @@ GenericMetal Boron Manganese Magnesium Zinc Calcium Iron ExampleRef::ExampleRef + + float3 + static float3 libmolgrid::cart2grid + (float3 origin, float resolution, float x, float y, float z) + cart2grid + + float3 + origin + + + float + resolution + + + float + x + + + float + y + + + float + z + + + + + + + + + GridInterpolater::forward + + + float3 + static float3 libmolgrid::grid2cart + (float3 origin, float resolution, unsigned i, unsigned j, unsigned k) + grid2cart + + float3 + origin + + + float + resolution + + + unsigned + i + + + unsigned + j + + + unsigned + k + + + + + + + + + GridInterpolater::forward + unsigned unsigned libmolgrid::read_dx_helper diff --git a/docs/cpp/xml/quaternion_8h.xml b/docs/cpp/xml/quaternion_8h.xml index a615687b..37d79f5c 100644 --- a/docs/cpp/xml/quaternion_8h.xml +++ b/docs/cpp/xml/quaternion_8h.xml @@ -19,36 +19,42 @@ + + - + - + - + - + - + + + + + - - - + + + diff --git a/docs/cpp/xml/transform_8h.xml b/docs/cpp/xml/transform_8h.xml index 4c0e7074..70fd7a2e 100644 --- a/docs/cpp/xml/transform_8h.xml +++ b/docs/cpp/xml/transform_8h.xml @@ -162,36 +162,42 @@ + + - + - + - + - + - + + + + + - - - + + + libmolgrid::Transform diff --git a/docs/python/index.html b/docs/python/index.html index ff10f573..fe440309 100644 --- a/docs/python/index.html +++ b/docs/python/index.html @@ -573,14 +573,14 @@

      The CoordinateS

      -

      make_vector_types( (CoordinateSet)arg1 [, (bool)include_dummy_type=False [, (FloatVec)type_radii=<molgrid.molgrid.FloatVec object at 0x7feee3930990>]]) -> None :

      +

      make_vector_types( (CoordinateSet)arg1 [, (bool)include_dummy_type=False [, (FloatVec)type_radii=<molgrid.molgrid.FloatVec object at 0x7fe9352d8570>]]) -> None :

      convert index types to vector types in-place

      /

      -
      C++ signature :

      void make_vector_types(libmolgrid::CoordinateSet {lvalue} [,bool=False [,std::vector<float, std::allocator<float> >=<molgrid.molgrid.FloatVec object at 0x7feee3930990>]])

      +
      C++ signature :

      void make_vector_types(libmolgrid::CoordinateSet {lvalue} [,bool=False [,std::vector<float, std::allocator<float> >=<molgrid.molgrid.FloatVec object at 0x7fe9352d8570>]])

      @@ -947,6 +947,9 @@

      The ExampleProv single settings object if so desired, and an example extractor. Note that cache_structs is true by default which will load the entirety of the dataset into memory.

      +

      An example files contains a single example on each line where an example +consists of some number of numerical labels (num_labels, will be auto-detected +if not specified) followed by file paths to molecular data, all space separated.

      /

      @@ -1047,10 +1050,10 @@

      The ExampleProv

      -

      populate( (ExampleProvider)file_name [, (list)num_labels=-1 [, (int)has_group=False]]) -> None :

      +

      populate( (ExampleProvider)arg1, (list)file_names [, (int)num_labels=-1]) -> None :

      -
      C++ signature :

      void populate(libmolgrid::ExampleProvider {lvalue} [,boost::python::list=-1 [,int=False]])

      +
      C++ signature :

      void populate(libmolgrid::ExampleProvider {lvalue},boost::python::list [,int=-1])

      @@ -2807,10 +2810,10 @@

      The SubsetAtomM -

      __init__( (object)arg1, (list)map [, (bool)catchall=True [, (StringVec)old_names=<molgrid.molgrid.StringVec object at 0x7feee3930870>]]) -> object :

      +

      __init__( (object)arg1, (list)map [, (bool)catchall=True [, (StringVec)old_names=<molgrid.molgrid.StringVec object at 0x7fe9352d8450>]]) -> object :

      -
      C++ signature :

      void* __init__(boost::python::api::object,boost::python::list [,bool=True [,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >=<molgrid.molgrid.StringVec object at 0x7feee3930870>]])

      +
      C++ signature :

      void* __init__(boost::python::api::object,boost::python::list [,bool=True [,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >=<molgrid.molgrid.StringVec object at 0x7fe9352d8450>]])

      @@ -3182,9 +3185,6 @@

      The Transform

      prefix – filename will have form [prefix]_[typename].dx

    • names – must have same size as first dimension of grid

    • grid – input grids

      • -

    • center –

      • -

    • resolution –

      • -

    • scale – multiply each value by this factor

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If usec is true, use the gnina determined covalent radius. + /** Create a gnina typer. + * @param[in] usec use the gnina determined covalent radius. + */ GninaIndexTyper(bool usec = false, const info *d = default_data): use_covalent(usec), data(d) {} virtual ~GninaIndexTyper() {} diff --git a/include/libmolgrid/cartesian_grid.h b/include/libmolgrid/cartesian_grid.h index 44a175dc..71e1f4fd 100644 --- a/include/libmolgrid/cartesian_grid.h +++ b/include/libmolgrid/cartesian_grid.h @@ -6,6 +6,7 @@ #ifndef CARTESIAN_GRID_H_ #define CARTESIAN_GRID_H_ +#include #include "libmolgrid/grid.h" #include "libmolgrid/managed_grid.h" @@ -18,11 +19,21 @@ namespace libmolgrid { template class CartesianGrid { G grid_; + size_t dimensions[3] = {0,}; //number of grid points float3 center_ = {0,}; + float3 origin_ = {0,}; float resolution_ = 0.0; public: /// Initialize CartesianGrid - CartesianGrid(const G& g, float3 c, float res): grid_(g), center_(c), resolution_(res) {} + CartesianGrid(const G& g, float3 c, float res): grid_(g), center_(c), resolution_(res) { + dimensions[0] = g.dimension(G::N-3); + dimensions[1] = g.dimension(G::N-2); + dimensions[2] = g.dimension(G::N-1); + origin_.x = center_.x-dimensions[0]*resolution_/2.0; + origin_.y = center_.y-dimensions[1]*resolution_/2.0; + origin_.z = center_.z-dimensions[2]*resolution_/2.0; + + } ~CartesianGrid() {} /// return center of grid @@ -33,8 +44,20 @@ class CartesianGrid { G& grid() { return grid_; } const G& grid() const { return grid_; } + /// return grid coordinates (not rounded) for Cartesian coordinates + float3 cart2grid(float x, float y, float z) const { + float3 pt = { (x-origin_.x)/resolution_, (y-origin_.y)/resolution_, (z-origin_.z)/resolution_ }; + return pt; + } + + /// return Cartesian coordinates of provided grid position + float3 grid2cart(unsigned i, unsigned j, unsigned k) const { + float3 pt = {origin_.x+i*resolution_,origin_.y+j*resolution_,origin_.z+k*resolution_}; + return pt; + } + /// return linear interpolation of value at specify position - typename G::type interpolate(float x, float y, float z) const; + typename G::type interpolate(size_t channel, float x, float y, float z) const; }; diff --git a/include/libmolgrid/example.h b/include/libmolgrid/example.h index 8373ae05..7c87db40 100644 --- a/include/libmolgrid/example.h +++ b/include/libmolgrid/example.h @@ -1,4 +1,4 @@ -/** \file Example.h +/** \file example.h * * Class for storing a single example as atomic coordinates with their associated * atom types and labels. An example consists of one or more atom sets. Each diff --git a/include/libmolgrid/example_provider.h b/include/libmolgrid/example_provider.h index 69151bca..f3f0361f 100644 --- a/include/libmolgrid/example_provider.h +++ b/include/libmolgrid/example_provider.h @@ -21,6 +21,10 @@ namespace libmolgrid { * single settings object if so desired, and an example extractor. * Note that cache_structs is true by default which will load the entirety * of the dataset into memory. + * + * An example files contains a single example on each line where an example + * consists of some number of numerical labels (num_labels, will be auto-detected + * if not specified) followed by file paths to molecular data, all space separated. */ class ExampleProvider { std::shared_ptr provider; diff --git a/include/libmolgrid/grid_interpolater.h b/include/libmolgrid/grid_interpolater.h new file mode 100644 index 00000000..84aaf469 --- /dev/null +++ b/include/libmolgrid/grid_interpolater.h @@ -0,0 +1,173 @@ +/* + * grid_interpolater.h + * + * Created on: Nov 16, 2020 + * Author: dkoes + */ + +#ifndef INCLUDE_LIBMOLGRID_GRID_INTERPOLATER_H_ +#define INCLUDE_LIBMOLGRID_GRID_INTERPOLATER_H_ + +#include +#include +#include +#include +#include "libmolgrid/coordinateset.h" +#include "libmolgrid/grid.h" +#include "libmolgrid/example.h" +#include "libmolgrid/transform.h" +#include "libmolgrid/cartesian_grid.h" + +namespace libmolgrid { + +// Docstring_GridInterpolater +/** + * \class GridInterpolater + * Applies a transformation (translation and/or rotation) to a source + * grid to get an output grid of specified resolutions and dimensions. + */ +class GridInterpolater { + protected: + + float in_resolution = 0.5; + float out_resolution = 0.05; + float in_dimension = 0; //length in Angstroms + float out_dimension = 0; + unsigned in_dim = 0; //number of points + unsigned out_dim = 0; + float pad_value = 0; /// what to fill in out-of-bounds areas with + + // Sanity check grid dimensions and throw exceptions if they are wrong + template + void checkGrids(const Grid& in, const Grid& out) const; + + template + Dtype get_pt(const Grid& in, int x, int y, int z) const; + + template + Dtype interpolate(const Grid& in, float3 gridpt) const; + + public: + + GridInterpolater(float inres, float indim, float outres, float outdim, float pad=0) : + in_resolution(inres), out_resolution(outres), + in_dimension(indim), out_dimension(outdim), pad_value(pad) { + in_dim = std::round(in_dimension / in_resolution) + 1; + out_dim = std::round(out_dimension / out_resolution) + 1; + } + + virtual ~GridInterpolater() {} + + ///return resolution of input grid in Angstroms + CUDA_CALLABLE_MEMBER float get_in_resolution() const { return in_resolution; } + ///return resolution of output grid in Angstroms + CUDA_CALLABLE_MEMBER float get_out_resolution() const { return out_resolution; } + + ///set input resolution in Angstroms + CUDA_CALLABLE_MEMBER void set_in_resolution(float res) { in_resolution = res; } + ///set output resolution in Angstroms + CUDA_CALLABLE_MEMBER void set_out_resolution(float res) { out_resolution = res; } + + ///get input dimension in Angstroms + CUDA_CALLABLE_MEMBER float get_in_dimension() const { return in_dimension; } + ///get output dimension in Angstroms + CUDA_CALLABLE_MEMBER float get_out_dimension() const { return out_dimension; } + + ///set input dimension in Angstroms + CUDA_CALLABLE_MEMBER void set_in_dimension(float d) { in_dimension = d;} + ///set output dimension in Angstroms + CUDA_CALLABLE_MEMBER void set_out_dimension(float d) { out_dimension = d;} + + + // Docstring_GridInterpolater_forward_1 + /* \brief Interpolate a grid tensor from another grid. + * Grids and transformation are assumed to have the same center. Grids must be properly sized. + * Each grid point of the input grid has the transform applied to its position to determine + * its location in the output grid. + * @param[in] in a CPU 4D grid + * @param[in] transform a transformation to apply. Input grid is rotated about its center and then translated. + * @param[out] out a CPU 4D grid + */ + template + void forward(const Grid& in, const Transform& transform, Grid& out) const { + float3 center = transform.get_rotation_center(); + forward(center, in, transform, center, out); + } + + // Docstring_GridInterpolater_forward_2 + /* \brief Interpolate a grid tensor from another grid. + * Grids are assumed to have the same center. Grids must be properly sized. + * @param[in] in a GPU 4D grid + * @param[in] transform a transformation to apply. Input grid is rotated about its center and then translated. + * @param[out] out a GPU 4D grid + */ + template + void forward(const Grid& in, const Transform& transform, Grid& out) const { + abort(); + } + + // Docstring_GridInterpolater_forward_3 + /* \brief Convenience function for randomly interpolating a CPU grid tensor from another grid. + * Grids are assumed to have the same center. Grids must be properly sized. + * @param[in] in a 4D grid + * @param[out] out a 4D grid + * @param[in] random_translation maximum amount to randomly translate each coordinate (+/-) + * @param[in] random_rotation whether or not to randomly rotate + */ + template + void forward(const Grid& in, Grid& out, float random_translation=0, bool random_rotation=false) const { + Transform t(make_float3(0.0, 0.0, 0.0), random_translation, random_rotation); + forward(in, t, out); + } + + // Docstring_GridInterpolater_forward_4 + /* \brief Convenience function for randomly interpolating a CUDA grid tensor from another grid. + * Grids are assumed to have the same center. Grids must be properly sized. + * @param[in] in a 4D grid + * @param[out] out a 4D grid + * @param[in] random_translation maximum amount to randomly translate each coordinate (+/-) + * @param[in] random_rotation whether or not to randomly rotate + */ + template + void forward(const Grid& in, Grid& out, float random_translation=0, bool random_rotation=false) const { + Transform t(make_float3(0.0, 0.0, 0.0), random_translation, random_rotation); + forward(in, t, out); + } + + // Docstring_GridInterpolater_forward_5 + /* \brief Interpolate a grid tensor from another grid. + * Grids and transformation are assumed to have the same center. Grids must be properly sized. + * Each grid point of the input grid has the transform applied to its position to determine + * its location in the output grid. + * @param[in] in_center center of input grid + * @param[in] in a CPU 4D grid + * @param[in] transform a transformation to apply. Input grid is rotated about its center and then translated. + * @param[in] out_center center of output grid + * @param[out] out a CPU 4D grid + */ + template + void forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; + + // Docstring_GridInterpolater_forward_6 + /* \brief Interpolate a grid tensor from another grid. + * Grids are assumed to have the same center. Grids must be properly sized. + * @param[in] in_center center of input grid + * @param[in] in a GPU 4D grid + * @param[in] transform a transformation to apply. Input grid is rotated about its center and then translated. + * @param[in] out_center center of output grid + * @param[out] out a GPU 4D grid + */ + template + void forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const { + abort(); + } + + //TODO: backwards + +}; + +} /* namespace libmolgrid */ + + + +#endif /* INCLUDE_LIBMOLGRID_GRID_INTERPOLATER_H_ */ diff --git a/include/libmolgrid/grid_io.h b/include/libmolgrid/grid_io.h index 3b550775..cea6bd4b 100644 --- a/include/libmolgrid/grid_io.h +++ b/include/libmolgrid/grid_io.h @@ -60,9 +60,6 @@ void write_dx_grids(const std::string& prefix, const std::vector& n * @param[in] prefix filename will have form [prefix]_[typename].dx * @param[in] names must have same size as first dimension of grid * @param[in] grid input grids - * @param[in] center - * @param[in] resolution - * @param[in] scale multiply each value by this factor */ template void read_dx_grids(const std::string& prefix, const std::vector& names, Grid& grid); diff --git a/include/libmolgrid/grid_maker.h b/include/libmolgrid/grid_maker.h index 1229bb6e..50a52229 100644 --- a/include/libmolgrid/grid_maker.h +++ b/include/libmolgrid/grid_maker.h @@ -84,12 +84,12 @@ class GridMaker { CUDA_CALLABLE_MEMBER float get_resolution() const { return resolution; } ///set resolution in Angstroms - CUDA_CALLABLE_MEMBER void set_resolution(float res) { resolution = res; dim = ::round(dimension / resolution) + 1; } + CUDA_CALLABLE_MEMBER void set_resolution(float res) { resolution = res; dim = std::round(dimension / resolution) + 1; } ///get dimension in Angstroms CUDA_CALLABLE_MEMBER float get_dimension() const { return dimension; } ///set dimension in Angstroms - CUDA_CALLABLE_MEMBER void set_dimension(float d) { dimension = d; dim = ::round(dimension / resolution) + 1; } + CUDA_CALLABLE_MEMBER void set_dimension(float d) { dimension = d; dim = std::round(dimension / resolution) + 1; } CUDA_CALLABLE_MEMBER unsigned get_first_dim() const { return dim; } diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt index 52483dc6..c2c99b18 100644 --- a/python/CMakeLists.txt +++ b/python/CMakeLists.txt @@ -19,6 +19,7 @@ endif() find_package( NumPy ) +include_directories(${CMAKE_CURRENT_SOURCE_DIR}) include_directories(${PROJECT_SOURCE_DIR}/src) include_directories(${PYTHON_INCLUDE_DIRS}) include_directories(${Boost_INCLUDE_DIRS}) @@ -29,13 +30,13 @@ if(CMAKE_CXX_COMPILER_ID MATCHES GNU) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-unused-function") endif() -add_custom_command(OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/bindings.cpp COMMAND ${CMAKE_COMMAND} -P set_docstrings.cmake +add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/bindings.cpp COMMAND ${CMAKE_COMMAND} -DOUTNAME=${CMAKE_CURRENT_BINARY_DIR}/bindings.cpp -P set_docstrings.cmake DEPENDS bindings.in.cpp ${LIBMOLGRID_HEADERS} COMMENT "Inserting docstrings binding.cpp" WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}) set( PYMOLGRID_SOURCES bindings.h - bindings.cpp + ${CMAKE_CURRENT_BINARY_DIR}/bindings.cpp bindings_grids.cpp ) diff --git a/python/bindings.in.cpp b/python/bindings.in.cpp index c60ca588..2a1f78f0 100644 --- a/python/bindings.in.cpp +++ b/python/bindings.in.cpp @@ -11,6 +11,7 @@ #include "libmolgrid/example_provider.h" #include "libmolgrid/example_dataset.h" #include "libmolgrid/grid_maker.h" +#include "libmolgrid/grid_interpolater.h" #include "libmolgrid/grid_io.h" using namespace boost::python; @@ -866,6 +867,30 @@ MAKE_ALL_GRIDS() self.backward_gradients(grid_center, in, diff, atom_gradients, type_gradients, diffdiff, atom_diffdiff, type_diffdiff); }, "@Docstring_GridMaker_backward_gradients_4@"); + class_("GridInterpolater", "@Docstring_GridInterpolater@", + init((arg("in_resolution")=0.5, arg("in_dimension")=23.5, arg("out_resolution")=0.5, arg("out_dimension")=23.5, arg("pad_value")=0.0))) + .def("get_in_resolution", &GridInterpolater::get_in_resolution) + .def("set_in_resolution", &GridInterpolater::set_in_resolution) + .def("get_out_resolution", &GridInterpolater::get_out_resolution) + .def("set_out_resolution", &GridInterpolater::set_out_resolution) + .def("get_in_dimension", &GridInterpolater::get_in_dimension) + .def("set_in_dimension", &GridInterpolater::set_in_dimension) + .def("get_out_dimension", &GridInterpolater::get_out_dimension) + .def("set_out_dimension", &GridInterpolater::set_out_dimension) + .def("forward", +[](GridInterpolater& self, const Grid& in, const Transform& transform, Grid& out){ + self.forward(in, transform, out);}, "@Docstring_GridInterpolater_forward_1@") + .def("forward", +[](GridInterpolater& self, const Grid& in, const Transform& transform, Grid& out){ + self.forward(in, transform, out);}, "@Docstring_GridInterpolater_forward_2@") + .def("forward", +[](GridInterpolater& self, const Grid& in, const Transform& transform, Grid& out){ + self.forward(in, transform, out);}, "@Docstring_GridInterpolater_forward_3@") + .def("forward", +[](GridInterpolater& self, const Grid& in, const Transform& transform, Grid& out){ + self.forward(in, transform, out);}, "@Docstring_GridInterpolater_forward_4@") + .def("forward", +[](GridInterpolater& self, float3 in_center, const Grid& in, const Transform& transform, + float3 out_center, Grid& out){ + self.forward(in_center, in, transform, out_center, out);}, "@Docstring_GridInterpolater_forward_5@") + .def("forward", +[](GridInterpolater& self, float3 in_center, const Grid& in, const Transform& transform, + float3 out_center, Grid& out){ + self.forward(in_center, in, transform, out_center, out);}, "@Docstring_GridInterpolater_forward_6@"); class_ >("CartesianGrid", "@Docstring_CartesianGrid@", init()) diff --git a/python/set_docstrings.cmake b/python/set_docstrings.cmake index af75957b..c56511b7 100644 --- a/python/set_docstrings.cmake +++ b/python/set_docstrings.cmake @@ -1,4 +1,4 @@ -# generate Python docstrings from Cpp source +# generate Python docstrings from Cpp source; call with -DOUTNAME= set(PROJECT_SOURCE_DIR "..") # function to convert Doxygen-style comments into Python-style docstrings function(doxyToDoc DOXYSTRING) @@ -45,4 +45,5 @@ endforeach() set("THIS_IS_THE_SOURCE_FILE" "\n\n WARNING WARNING WARNING\n This file is generated from bindings.in.cpp\n\nDO NOT EDIT\n\n") # insert docstrings into bindings -configure_file("${PROJECT_SOURCE_DIR}/python/bindings.in.cpp" "${PROJECT_SOURCE_DIR}/python/bindings.cpp" @ONLY) + +configure_file("${PROJECT_SOURCE_DIR}/python/bindings.in.cpp" "${OUTNAME}" @ONLY) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 22ed1f52..ab2b6fbe 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -15,6 +15,7 @@ set( LIBMOLGRID_SOURCES transform.cpp transform.cu grid_io.cpp + grid_interpolater.cpp cartesian_grid.cpp ) @@ -32,6 +33,7 @@ set( LIBMOLGRID_HEADERS ../include/libmolgrid/example_provider.h ../include/libmolgrid/example_dataset.h ../include/libmolgrid/grid_maker.h + ../include/libmolgrid/grid_interpolater.h ../include/libmolgrid/coord_cache.h ../include/libmolgrid/common.h ../include/libmolgrid/grid_io.h diff --git a/src/cartesian_grid.cpp b/src/cartesian_grid.cpp index d16f811e..1aa3fd4c 100644 --- a/src/cartesian_grid.cpp +++ b/src/cartesian_grid.cpp @@ -9,12 +9,13 @@ namespace libmolgrid { -template class CartesianGrid< Grid >; -template class CartesianGrid< Grid >; -template class CartesianGrid< Grid >; -template class CartesianGrid< Grid >; +template class CartesianGrid< Grid >; +template class CartesianGrid< Grid >; +template class CartesianGrid< Grid >; +template class CartesianGrid< Grid >; + +template class CartesianGrid< ManagedGrid >; +template class CartesianGrid< ManagedGrid >; -template class CartesianGrid< ManagedGrid >; -template class CartesianGrid< ManagedGrid >; } /* namespace libmolgrid */ diff --git a/src/grid_interpolater.cpp b/src/grid_interpolater.cpp new file mode 100644 index 00000000..b561f437 --- /dev/null +++ b/src/grid_interpolater.cpp @@ -0,0 +1,131 @@ +/* + * grid_interpolater.cpp + * + * Created on: May 5, 2021 + * Author: dkoes + */ + +#include "libmolgrid/grid_interpolater.h" +#include +#include +#include + +namespace libmolgrid { + + + // return grid coordinates (not rounded) for Cartesian coordinates + static float3 cart2grid(float3 origin, float resolution, float x, float y, float z) { + float3 pt = { (x-origin.x)/resolution, (y-origin.y)/resolution, (z-origin.z)/resolution }; + return pt; + } + + // return Cartesian coordinates of provided grid position + static float3 grid2cart(float3 origin, float resolution, unsigned i, unsigned j, unsigned k) { + float3 pt = {origin.x+i*resolution,origin.y+j*resolution,origin.z+k*resolution}; + return pt; + } + + //wrapper that returns pad if out of bounds + template + Dtype GridInterpolater::get_pt(const Grid& in, int x, int y, int z) const { + if(x < 0 || x >= int(in_dim) || y < 0 || y >= int(in_dim) || z < 0 || z >= int(in_dim)) + return pad_value; + else + return in[x][y][z]; + } + + //given a non-rounded gridpoint in the input grid linearly interpolate values + template + Dtype GridInterpolater::interpolate(const Grid& in, float3 gridpt) const { + //https://en.wikipedia.org/wiki/Trilinear_interpolation + int xl = floor(gridpt.x); + int xh = ceil(gridpt.x); + int yl = floor(gridpt.y); + int yh = ceil(gridpt.y); + int zl = floor(gridpt.z); + int zh = ceil(gridpt.z); + + Dtype p000 = get_pt(in, xl, yl, zl); + Dtype p001 = get_pt(in, xl, yl, zh); + Dtype p010 = get_pt(in, xl, yh, zl); + Dtype p011 = get_pt(in, xl, yh, zh); + Dtype p100 = get_pt(in, xh, yl, zl); + Dtype p101 = get_pt(in, xh, yl, zh); + Dtype p110 = get_pt(in, xh, yh, zl); + Dtype p111 = get_pt(in, xh, yh, zh); + + Dtype xd = (gridpt.x-xl)/(xh-xl); + Dtype yd = (gridpt.y-yl)/(yh-yl); + Dtype zd = (gridpt.z-zl)/(zh-zl); + + Dtype c00 = p000*(1-xd) + p100*xd; + Dtype c01 = p001*(1-xd) + p101*xd; + Dtype c10 = p010*(1-xd) + p110*xd; + Dtype c11 = p011*(1-xd) + p111*xd; + + Dtype c0 = c00*(1-yd)+c10*yd; + Dtype c1 = c01*(1-yd)+c11*yd; + + Dtype c = c0*(1-zd)+c1*zd; + return c; + } + + + template + void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const { + + checkGrids(in, out); + float3 center = transform.get_rotation_center(); + float in_radius = in_dimension/2.0; + float out_radius = out_dimension/2.0; + float3 in_origin = {in_center.x-in_radius,in_center.y-in_radius,in_center.z-in_radius}; + float3 out_origin = {out_center.x-out_radius,out_center.y-out_radius,out_center.z-out_radius}; + + Quaternion invQ = transform.get_quaternion().inverse(); + float3 t = transform.get_translation(); + float3 untranslate = {-t.x-center.x, -t.y-center.y, -t.z-center.z}; + unsigned K = in.dimension(0); + + //for every grid point in out + for(unsigned i = 0; i < out_dim; i++) { + for(unsigned j = 0; j < out_dim; j++) { + for(unsigned k = 0; k < out_dim; k++) { + //compute its Cartesian location + float3 outpt = grid2cart(out_origin, out_resolution, i, j, k); + //apply inverse transformation + float3 newpt = invQ.rotate(outpt.x+untranslate.x, outpt.y+untranslate.y, outpt.z+untranslate.z); + //get (not rounded) input grid coordinates (not Cartesian) + float3 inpt = cart2grid(in_origin, in_resolution, newpt.x+center.x, newpt.y+center.y, newpt.z+center.z); + //interpolate for each channel + for(unsigned c = 0; c < K; c++) { + out[c][i][j][k] = interpolate(in[c], inpt); + } + } + } + } + } + + template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; + template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; + + // Sanity check grid dimensions and throw exceptions if they are wrong + template + void GridInterpolater::checkGrids(const Grid& in, const Grid& out) const { + if(in.dimension(0) != out.dimension(0)) { + throw std::invalid_argument("Different channel dimensions for input and output grids."); + } + if(in.dimension(1) != in_dim || in.dimension(2) != in_dim || in.dimension(3) != in_dim) { + throw std::invalid_argument("Input grid wrong dimension. Should be "+itoa(in_dim)+" along all axes but is "+itoa(in.dimension(1))+","+itoa(in.dimension(2))+","+itoa(in.dimension(3))); + } + if(out.dimension(1) != out_dim || out.dimension(2) != out_dim || out.dimension(3) != out_dim) { + throw std::invalid_argument("Output grid wrong dimension. Should be "+itoa(out_dim)+" along all axes but is "+itoa(out.dimension(1))+","+itoa(out.dimension(2))+","+itoa(out.dimension(3))); + } + if(in.data() == nullptr) { + throw std::invalid_argument("Input grid not allocated"); + } + if(out.data() == nullptr) { + throw std::invalid_argument("Output grid not allocated"); + } + } + +} diff --git a/src/grid_io.cpp b/src/grid_io.cpp index 71c42365..95b173d2 100644 --- a/src/grid_io.cpp +++ b/src/grid_io.cpp @@ -125,7 +125,7 @@ template void read_dx(const std::string& fname, Grid& grid) { std::ifstream f(fname.c_str()); if(!f) throw invalid_argument("Could not read file "+fname); - return read_dx(f, grid); + read_dx(f, grid); } @@ -170,7 +170,7 @@ template void write_dx(const std::string& fname, const Grid& grid, const float3& center, float resolution, float scale) { std::ofstream f(fname.c_str()); if(!f) throw invalid_argument("Could not open file "+fname); - return write_dx(f, grid, center, resolution, scale); + write_dx(f, grid, center, resolution, scale); } template @@ -225,7 +225,7 @@ template void write_map(const std::string& fname, const Grid& grid, const float3& center, float resolution, float scale) { std::ofstream f(fname.c_str()); if(!f) throw invalid_argument("Could not open file "+fname); - return write_map(f, grid, center, resolution, scale); + write_map(f, grid, center, resolution, scale); } diff --git a/src/grid_maker.cpp b/src/grid_maker.cpp index 29650d03..3428c113 100644 --- a/src/grid_maker.cpp +++ b/src/grid_maker.cpp @@ -24,7 +24,7 @@ void GridMaker::initialize(float res, float d, bool bin, float rscale, float grm } else { final_radius_multiple = (1+2*grm*grm)/(2*grm); } - dim = ::round(dimension / resolution) + 1; + dim = std::round(dimension / resolution) + 1; binary = bin; A = exp(-2*grm*grm)*4*grm*grm; // *d^2/r^2 diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 1d5620d3..e8feac25 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -14,6 +14,7 @@ set( TEST_SRCS test_grid.cu test_gridmaker.cpp test_gridmaker.cu + test_gridinterp.cpp test_mgrid.cpp test_mgrid.cu test_quaternion.cpp diff --git a/test/test_gridinterp.cpp b/test/test_gridinterp.cpp new file mode 100644 index 00000000..fd5925aa --- /dev/null +++ b/test/test_gridinterp.cpp @@ -0,0 +1,37 @@ +#define BOOST_TEST_MODULE gridinterp_test +#include +#include "test_util.h" +#include "libmolgrid/grid_maker.h" +#include "libmolgrid/grid_interpolater.h" +#include "libmolgrid/example_extractor.h" +#include +#include + +#define TOL 0.0001f +using namespace libmolgrid; + +BOOST_AUTO_TEST_CASE(forward_cpu) { + + MGrid4f src(1,5,5,5); + MGrid4f dst(1,2,2,2); + GridInterpolater gi(0.5,2.0, 1.0,1.0); + Transform t; + + float *ptr = src.data(); + for(unsigned i = 0, n = src.size(); i < n; i++) { + *ptr = float(i); + } + + gi.forward(src.cpu(),t,dst.cpu()); + + for(unsigned i = 0; i < 2; i++) { + for(unsigned j = 0; j < 2; j++) { + for(unsigned k = 0; k < 2; k++) { + BOOST_CHECK_EQUAL(dst[0][i][j][k], src[0][i*2][j*2][k*2]); + } + } + } + +} + + diff --git a/test/test_gridinterp.py b/test/test_gridinterp.py new file mode 100644 index 00000000..c7015749 --- /dev/null +++ b/test/test_gridinterp.py @@ -0,0 +1,47 @@ +import pytest +import molgrid +import numpy as np +import os +import torch + + +from pytest import approx +from numpy import around +import numpy as np + +# there's like umpteen gazillion configuration options for example provider.. +datadir = os.path.dirname(__file__)+'/data' + +def test_downsampling(): + 'convert to coarser resolution grid of same size' + src = molgrid.MGrid4f(1,5,5,5) + arr = np.arange(5**3).astype(np.float32).reshape(1,5,5,5) + src.copyFrom(arr) + + dst = molgrid.MGrid4f(1,3,3,3) + + gi = molgrid.GridInterpolater(0.5, 2.0, 1.0, 2.0) + t = molgrid.Transform() + gi.forward(src.cpu(), t, dst.cpu()) + + for i in range(2): + for j in range(2): + for k in range(2): + assert dst[0,i,j,k] == src[0,i*2,j*2,k*2] + + +def test_upsampling(): + 'convert to finer resolution grid' + pass + +def test_translation(): + 'extract smaller grid from bigger' + pass + +def test_rotations(): + 'test rotations without translation' + + +def test_mol_transforms(): + '''compare interpolated transformed grid to grid generated from transformed molecule''' + pass \ No newline at end of file From 46b088db5b6b7185895ccfb247b0ef793ef234c0 Mon Sep 17 00:00:00 2001 From: dkoes Date: Thu, 5 Aug 2021 14:22:10 -0400 Subject: [PATCH 02/10] CPU grid interp with tests. Need mol test and GPU implm. --- include/libmolgrid/coordinateset.h | 2 +- include/libmolgrid/grid_interpolater.h | 7 ++ src/grid_interpolater.cpp | 8 +-- test/test_gridinterp.cpp | 10 +-- test/test_gridinterp.py | 88 +++++++++++++++++++++++++- 5 files changed, 103 insertions(+), 12 deletions(-) diff --git a/include/libmolgrid/coordinateset.h b/include/libmolgrid/coordinateset.h index 10ecbe3f..18f4843d 100644 --- a/include/libmolgrid/coordinateset.h +++ b/include/libmolgrid/coordinateset.h @@ -32,7 +32,7 @@ struct CoordinateSet { MGrid2f type_vector{0,0}; MGrid1f radii{0}; ///radii - for type_index, indexed by atom, for type vector, indexed by type unsigned max_type = 0; //for indexed types, non-inclusive max - const char *src = nullptr; //mostly for debugging, source of coordinates + const char *src = nullptr; /// source (filename) of coordinates, if available CoordinateSet() {} diff --git a/include/libmolgrid/grid_interpolater.h b/include/libmolgrid/grid_interpolater.h index 84aaf469..14a782c7 100644 --- a/include/libmolgrid/grid_interpolater.h +++ b/include/libmolgrid/grid_interpolater.h @@ -49,6 +49,13 @@ class GridInterpolater { public: + /** \brief Construct GridInterpolater + * @param[in] inres resolution of input grid in Angstroms + * @param[in] indim dimension of cubic input grid in Angstroms + * @param[in] outres resolution of output grid in Angstroms + * @param[in] outdim dimension of cubic output grid in Angstroms + * @param[in] pad value to use for out-of-grid points (defualt 0) + */ GridInterpolater(float inres, float indim, float outres, float outdim, float pad=0) : in_resolution(inres), out_resolution(outres), in_dimension(indim), out_dimension(outdim), pad_value(pad) { diff --git a/src/grid_interpolater.cpp b/src/grid_interpolater.cpp index b561f437..02c305f4 100644 --- a/src/grid_interpolater.cpp +++ b/src/grid_interpolater.cpp @@ -54,9 +54,9 @@ namespace libmolgrid { Dtype p110 = get_pt(in, xh, yh, zl); Dtype p111 = get_pt(in, xh, yh, zh); - Dtype xd = (gridpt.x-xl)/(xh-xl); - Dtype yd = (gridpt.y-yl)/(yh-yl); - Dtype zd = (gridpt.z-zl)/(zh-zl); + Dtype xd = xh > xl ? (gridpt.x-xl)/(xh-xl) : 0; + Dtype yd = yh > yl ? (gridpt.y-yl)/(yh-yl) : 0; + Dtype zd = zh > zl ? (gridpt.z-zl)/(zh-zl) : 0; Dtype c00 = p000*(1-xd) + p100*xd; Dtype c01 = p001*(1-xd) + p101*xd; @@ -98,7 +98,7 @@ namespace libmolgrid { float3 inpt = cart2grid(in_origin, in_resolution, newpt.x+center.x, newpt.y+center.y, newpt.z+center.z); //interpolate for each channel for(unsigned c = 0; c < K; c++) { - out[c][i][j][k] = interpolate(in[c], inpt); + out(c,i,j,k) = interpolate(in[c], inpt); } } } diff --git a/test/test_gridinterp.cpp b/test/test_gridinterp.cpp index fd5925aa..e6d5adb4 100644 --- a/test/test_gridinterp.cpp +++ b/test/test_gridinterp.cpp @@ -13,8 +13,8 @@ using namespace libmolgrid; BOOST_AUTO_TEST_CASE(forward_cpu) { MGrid4f src(1,5,5,5); - MGrid4f dst(1,2,2,2); - GridInterpolater gi(0.5,2.0, 1.0,1.0); + MGrid4f dst(1,3,3,3); + GridInterpolater gi(0.5,2.0,1.0,2.0); Transform t; float *ptr = src.data(); @@ -24,9 +24,9 @@ BOOST_AUTO_TEST_CASE(forward_cpu) { gi.forward(src.cpu(),t,dst.cpu()); - for(unsigned i = 0; i < 2; i++) { - for(unsigned j = 0; j < 2; j++) { - for(unsigned k = 0; k < 2; k++) { + for(unsigned i = 0; i < 3; i++) { + for(unsigned j = 0; j < 3; j++) { + for(unsigned k = 0; k < 3; k++) { BOOST_CHECK_EQUAL(dst[0][i][j][k], src[0][i*2][j*2][k*2]); } } diff --git a/test/test_gridinterp.py b/test/test_gridinterp.py index c7015749..69e6f24c 100644 --- a/test/test_gridinterp.py +++ b/test/test_gridinterp.py @@ -29,18 +29,102 @@ def test_downsampling(): for k in range(2): assert dst[0,i,j,k] == src[0,i*2,j*2,k*2] +from scipy.interpolate import RegularGridInterpolator +def scipy_interp(transform, ingrid, incenter, inres, indim, outcenter, outres, outdim, pad=0): + '''Use scipy to interpolate between grids. Take Grid3 for data''' + insteps = int(indim/inres)+3 + outsteps = int(outdim/outres)+1 + + inpts = [None,None,None] + outpts = [None,None,None] + for i in range(3): + inpts[i] = np.linspace(incenter[i]-indim/2.0-inres,incenter[i]+indim/2.0+inres,insteps) + outpts[i] = np.linspace(outcenter[i]-outdim/2.0,outcenter[i]+outdim/2.0,outsteps) + + indata = np.zeros((insteps,insteps,insteps)) + indata[1:-1,1:-1,1:-1] = ingrid.tonumpy() + invalues = RegularGridInterpolator(inpts,indata,fill_value=pad,bounds_error=False) + + out = np.zeros((outsteps,outsteps,outsteps)) + #backtransform all output grid points and get interped value + coords = molgrid.MGrid2f(1,3) + x,y,z = np.meshgrid(*outpts,indexing='ij') + for i in range(outsteps): + for j in range(outsteps): + for k in range(outsteps): + coords.copyFrom(np.array([x[i,j,k],y[i,j,k],z[i,j,k]],dtype=np.float32).reshape(1,3)) + transform.backward(coords,coords) + out[i,j,k] = invalues([coords[0][0],coords[0][1],coords[0][2]]) + + return out + def test_upsampling(): 'convert to finer resolution grid' - pass + src = molgrid.MGrid4f(1,3,3,3) + arr = np.arange(3**3).astype(np.float32).reshape(1,3,3,3) + src.copyFrom(arr) + + dst = molgrid.MGrid4f(1,5,5,5) + + gi = molgrid.GridInterpolater(1.0, 2.0, 0.5, 2.0) + t = molgrid.Transform() + gi.forward(src.cpu(), t, dst.cpu()) + + for i in range(2): + for j in range(2): + for k in range(2): + assert src[0,i,j,k] == dst[0,i*2,j*2,k*2] def test_translation(): 'extract smaller grid from bigger' - pass + src = molgrid.MGrid4f(1,5,5,5) + arr = np.arange(5**3).astype(np.float32).reshape(1,5,5,5) + src.copyFrom(arr) + + dst = molgrid.MGrid4f(1,3,3,3) + t = molgrid.Transform() + t.set_translation((0.5,0.5,0.5)) + + gi = molgrid.GridInterpolater(0.5, 2.0, 0.5, 1.0) + gi.forward(src.cpu(), t, dst.cpu()) + + np.testing.assert_allclose(dst.tonumpy(),arr[:,:3,:3,:3],atol=1e-5) + + def test_rotations(): 'test rotations without translation' + src = molgrid.MGrid4f(1,5,5,5) + arr = np.arange(5**3).astype(np.float32).reshape(1,5,5,5) + src.copyFrom(arr) + + dst = molgrid.MGrid4f(1,3,3,3) + + for i in range(10): #10 random samples + t = molgrid.Transform((0,0,0),0,True) + + gi = molgrid.GridInterpolater(0.5, 2.0, 0.5, 1.0) + gi.forward(src.cpu(), t, dst.cpu()) + + out = scipy_interp(t, src[0], (0,0,0), 0.5, 2.0, (0,0,0), 0.5, 1.0, pad=0) + np.testing.assert_allclose(out, dst[0].tonumpy(),atol=1e-4) + +def test_transforms(): + 'test rotations with translation and different centers' + src = molgrid.MGrid4f(1,5,5,5) + arr = np.arange(5**3).astype(np.float32).reshape(1,5,5,5) + src.copyFrom(arr) + + dst = molgrid.MGrid4f(1,3,3,3) + for i in range(10): #10 random samples + t = molgrid.Transform((0,0,0),0.5,True) + gi = molgrid.GridInterpolater(0.5, 2.0, 0.5, 1.0) + gi.forward(src.cpu(), t, dst.cpu()) + t.set_rotation_center((0.1,0,0)) + out = scipy_interp(t, src[0], (0.1,0.0,0.0), 0.5, 2.0, (0.6,0.5,0.5), 0.5, 1.0, pad=0) + np.testing.assert_allclose(out[:-1,:-1,:-1], dst[0].tonumpy()[1:,1:,1:],atol=1e-4) def test_mol_transforms(): '''compare interpolated transformed grid to grid generated from transformed molecule''' From 4e08c080e6242412b73e287f5296689a23293c02 Mon Sep 17 00:00:00 2001 From: dkoes Date: Mon, 16 Aug 2021 13:17:35 -0400 Subject: [PATCH 03/10] Fix serious bug with cpu grid making Because the atom type was being represented as a float instead of a size_t, for large grids grid density could end up in the wrong place. --- src/grid_maker.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/grid_maker.cpp b/src/grid_maker.cpp index 3428c113..fed9ef44 100644 --- a/src/grid_maker.cpp +++ b/src/grid_maker.cpp @@ -164,9 +164,11 @@ void GridMaker::forward(float3 grid_center, const Grid& coords, float3 grid_origin = get_grid_origin(grid_center); size_t natoms = coords.dimension(0); size_t ntypes = out.dimension(0); + Dtype *data = out.data(); + //iterate over all atoms for (size_t aidx = 0; aidx < natoms; ++aidx) { - float atype = type_index(aidx); + size_t atype = floor(type_index(aidx)); if(atype >= ntypes) throw std::out_of_range("Type index "+itoa(atype)+" larger than allowed "+itoa(ntypes)); if (atype >= 0 && atype < ntypes) { float3 acoords; @@ -195,11 +197,11 @@ void GridMaker::forward(float3 grid_center, const Grid& coords, float val = calc_point(acoords.x, acoords.y, acoords.z, radius, grid_coords); if (val != 0) - *(out.data() + offset) = 1.0; + *(data + offset) = 1.0; } else { float val = calc_point(acoords.x, acoords.y, acoords.z, radius, grid_coords); - *(out.data() + offset) += val; + *(data + offset) += val; } } From 4b3db18a5ddd6970ed3ad5f0c5f32e5660647e91 Mon Sep 17 00:00:00 2001 From: dkoes Date: Mon, 16 Aug 2021 13:47:27 -0400 Subject: [PATCH 04/10] Initial tested grid interpolation This doesn't use texture memory :-( --- include/libmolgrid/grid_interpolater.h | 57 ++++++++++++++++------ python/bindings.in.cpp | 2 +- src/CMakeLists.txt | 1 + src/grid_interpolater.cpp | 67 ++++---------------------- test/test_gridinterp.cpp | 23 +++++++++ test/test_gridinterp.py | 62 ++++++++++++++++++++++-- test/test_gridmaker.cpp | 26 ++++++++++ 7 files changed, 159 insertions(+), 79 deletions(-) diff --git a/include/libmolgrid/grid_interpolater.h b/include/libmolgrid/grid_interpolater.h index 14a782c7..aabd6873 100644 --- a/include/libmolgrid/grid_interpolater.h +++ b/include/libmolgrid/grid_interpolater.h @@ -35,17 +35,18 @@ class GridInterpolater { float out_dimension = 0; unsigned in_dim = 0; //number of points unsigned out_dim = 0; - float pad_value = 0; /// what to fill in out-of-bounds areas with // Sanity check grid dimensions and throw exceptions if they are wrong template void checkGrids(const Grid& in, const Grid& out) const; - template - Dtype get_pt(const Grid& in, int x, int y, int z) const; + // setup and initialize texture from in + cudaTextureObject_t initializeTexture( const Grid& in) const; - template - Dtype interpolate(const Grid& in, float3 gridpt) const; + //deallocate memory for GPU texture memory + void clearTexture(); + + mutable cudaArray_t cuArray = nullptr; //cache to avoid reallocating public: @@ -54,16 +55,15 @@ class GridInterpolater { * @param[in] indim dimension of cubic input grid in Angstroms * @param[in] outres resolution of output grid in Angstroms * @param[in] outdim dimension of cubic output grid in Angstroms - * @param[in] pad value to use for out-of-grid points (defualt 0) */ - GridInterpolater(float inres, float indim, float outres, float outdim, float pad=0) : - in_resolution(inres), out_resolution(outres), - in_dimension(indim), out_dimension(outdim), pad_value(pad) { + GridInterpolater(float inres, float indim, float outres, float outdim) : + in_resolution(inres), out_resolution(outres), + in_dimension(indim), out_dimension(outdim) { in_dim = std::round(in_dimension / in_resolution) + 1; out_dim = std::round(out_dimension / out_resolution) + 1; } - virtual ~GridInterpolater() {} + virtual ~GridInterpolater() { clearTexture(); } ///return resolution of input grid in Angstroms CUDA_CALLABLE_MEMBER float get_in_resolution() const { return in_resolution; } @@ -71,7 +71,11 @@ class GridInterpolater { CUDA_CALLABLE_MEMBER float get_out_resolution() const { return out_resolution; } ///set input resolution in Angstroms - CUDA_CALLABLE_MEMBER void set_in_resolution(float res) { in_resolution = res; } + CUDA_CALLABLE_MEMBER void set_in_resolution(float res) { + in_dim = std::round(in_dimension / in_resolution) + 1; + in_resolution = res; + clearTexture(); + } ///set output resolution in Angstroms CUDA_CALLABLE_MEMBER void set_out_resolution(float res) { out_resolution = res; } @@ -81,7 +85,11 @@ class GridInterpolater { CUDA_CALLABLE_MEMBER float get_out_dimension() const { return out_dimension; } ///set input dimension in Angstroms - CUDA_CALLABLE_MEMBER void set_in_dimension(float d) { in_dimension = d;} + CUDA_CALLABLE_MEMBER void set_in_dimension(float d) { + in_dim = std::round(in_dimension / in_resolution) + 1; + in_dimension = d; + clearTexture(); + } ///set output dimension in Angstroms CUDA_CALLABLE_MEMBER void set_out_dimension(float d) { out_dimension = d;} @@ -110,7 +118,8 @@ class GridInterpolater { */ template void forward(const Grid& in, const Transform& transform, Grid& out) const { - abort(); + float3 center = transform.get_rotation_center(); + forward(center, in, transform, center, out); } // Docstring_GridInterpolater_forward_3 @@ -165,14 +174,30 @@ class GridInterpolater { * @param[out] out a GPU 4D grid */ template - void forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const { - abort(); - } + void forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; //TODO: backwards + template + CUDA_CALLABLE_MEMBER Dtype get_pt(const Grid& in, int x, int y, int z) const; + + template + CUDA_CALLABLE_MEMBER Dtype interpolate(const Grid& in, float3 gridpt) const; }; +// return grid coordinates (not rounded) for Cartesian coordinates +inline CUDA_CALLABLE_MEMBER float3 cart2grid(float3 origin, float resolution, float x, float y, float z) { + float3 pt = { (x-origin.x)/resolution, (y-origin.y)/resolution, (z-origin.z)/resolution }; + return pt; +} + +// return Cartesian coordinates of provided grid position +inline CUDA_CALLABLE_MEMBER float3 grid2cart(float3 origin, float resolution, unsigned i, unsigned j, unsigned k) { + float3 pt = {origin.x+i*resolution,origin.y+j*resolution,origin.z+k*resolution}; + return pt; +} + + } /* namespace libmolgrid */ diff --git a/python/bindings.in.cpp b/python/bindings.in.cpp index 2a1f78f0..0235e9dc 100644 --- a/python/bindings.in.cpp +++ b/python/bindings.in.cpp @@ -868,7 +868,7 @@ MAKE_ALL_GRIDS() diffdiff, atom_diffdiff, type_diffdiff); }, "@Docstring_GridMaker_backward_gradients_4@"); class_("GridInterpolater", "@Docstring_GridInterpolater@", - init((arg("in_resolution")=0.5, arg("in_dimension")=23.5, arg("out_resolution")=0.5, arg("out_dimension")=23.5, arg("pad_value")=0.0))) + init((arg("in_resolution")=0.5, arg("in_dimension")=23.5, arg("out_resolution")=0.5, arg("out_dimension")=23.5))) .def("get_in_resolution", &GridInterpolater::get_in_resolution) .def("set_in_resolution", &GridInterpolater::set_in_resolution) .def("get_out_resolution", &GridInterpolater::get_out_resolution) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index ab2b6fbe..dc047e6f 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -16,6 +16,7 @@ set( LIBMOLGRID_SOURCES transform.cu grid_io.cpp grid_interpolater.cpp + grid_interpolater.cu cartesian_grid.cpp ) diff --git a/src/grid_interpolater.cpp b/src/grid_interpolater.cpp index 02c305f4..e5677ed9 100644 --- a/src/grid_interpolater.cpp +++ b/src/grid_interpolater.cpp @@ -13,64 +13,6 @@ namespace libmolgrid { - // return grid coordinates (not rounded) for Cartesian coordinates - static float3 cart2grid(float3 origin, float resolution, float x, float y, float z) { - float3 pt = { (x-origin.x)/resolution, (y-origin.y)/resolution, (z-origin.z)/resolution }; - return pt; - } - - // return Cartesian coordinates of provided grid position - static float3 grid2cart(float3 origin, float resolution, unsigned i, unsigned j, unsigned k) { - float3 pt = {origin.x+i*resolution,origin.y+j*resolution,origin.z+k*resolution}; - return pt; - } - - //wrapper that returns pad if out of bounds - template - Dtype GridInterpolater::get_pt(const Grid& in, int x, int y, int z) const { - if(x < 0 || x >= int(in_dim) || y < 0 || y >= int(in_dim) || z < 0 || z >= int(in_dim)) - return pad_value; - else - return in[x][y][z]; - } - - //given a non-rounded gridpoint in the input grid linearly interpolate values - template - Dtype GridInterpolater::interpolate(const Grid& in, float3 gridpt) const { - //https://en.wikipedia.org/wiki/Trilinear_interpolation - int xl = floor(gridpt.x); - int xh = ceil(gridpt.x); - int yl = floor(gridpt.y); - int yh = ceil(gridpt.y); - int zl = floor(gridpt.z); - int zh = ceil(gridpt.z); - - Dtype p000 = get_pt(in, xl, yl, zl); - Dtype p001 = get_pt(in, xl, yl, zh); - Dtype p010 = get_pt(in, xl, yh, zl); - Dtype p011 = get_pt(in, xl, yh, zh); - Dtype p100 = get_pt(in, xh, yl, zl); - Dtype p101 = get_pt(in, xh, yl, zh); - Dtype p110 = get_pt(in, xh, yh, zl); - Dtype p111 = get_pt(in, xh, yh, zh); - - Dtype xd = xh > xl ? (gridpt.x-xl)/(xh-xl) : 0; - Dtype yd = yh > yl ? (gridpt.y-yl)/(yh-yl) : 0; - Dtype zd = zh > zl ? (gridpt.z-zl)/(zh-zl) : 0; - - Dtype c00 = p000*(1-xd) + p100*xd; - Dtype c01 = p001*(1-xd) + p101*xd; - Dtype c10 = p010*(1-xd) + p110*xd; - Dtype c11 = p011*(1-xd) + p111*xd; - - Dtype c0 = c00*(1-yd)+c10*yd; - Dtype c1 = c01*(1-yd)+c11*yd; - - Dtype c = c0*(1-zd)+c1*zd; - return c; - } - - template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const { @@ -108,9 +50,14 @@ namespace libmolgrid { template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; + // Sanity check grid dimensions and throw exceptions if they are wrong template void GridInterpolater::checkGrids(const Grid& in, const Grid& out) const { + + if(in.data() == out.data()) { + throw std::invalid_argument("Input and output grid can not be the same in GridInterpolator."); + } if(in.dimension(0) != out.dimension(0)) { throw std::invalid_argument("Different channel dimensions for input and output grids."); } @@ -128,4 +75,8 @@ namespace libmolgrid { } } + template void GridInterpolater::checkGrids(const Grid& in, const Grid& out) const; + template void GridInterpolater::checkGrids(const Grid& in, const Grid& out) const; + template void GridInterpolater::checkGrids(const Grid& in, const Grid& out) const; + } diff --git a/test/test_gridinterp.cpp b/test/test_gridinterp.cpp index e6d5adb4..ece81490 100644 --- a/test/test_gridinterp.cpp +++ b/test/test_gridinterp.cpp @@ -35,3 +35,26 @@ BOOST_AUTO_TEST_CASE(forward_cpu) { } +BOOST_AUTO_TEST_CASE(forward_gpu) { + + MGrid4f src(1,5,5,5); + MGrid4f dst(1,3,3,3); + GridInterpolater gi(0.5,2.0,1.0,2.0); + Transform t; + + float *ptr = src.data(); + for(unsigned i = 0, n = src.size(); i < n; i++) { + *ptr = float(i); + } + + gi.forward(src.gpu(),t,dst.gpu()); + + for(unsigned i = 0; i < 3; i++) { + for(unsigned j = 0; j < 3; j++) { + for(unsigned k = 0; k < 3; k++) { + BOOST_CHECK_EQUAL(dst[0][i][j][k], src[0][i*2][j*2][k*2]); + } + } + } + +} diff --git a/test/test_gridinterp.py b/test/test_gridinterp.py index 69e6f24c..ed8a916c 100644 --- a/test/test_gridinterp.py +++ b/test/test_gridinterp.py @@ -28,6 +28,12 @@ def test_downsampling(): for j in range(2): for k in range(2): assert dst[0,i,j,k] == src[0,i*2,j*2,k*2] + + gi.forward(src.gpu(), t, dst.gpu()) + for i in range(2): + for j in range(2): + for k in range(2): + assert dst[0,i,j,k] == src[0,i*2,j*2,k*2] from scipy.interpolate import RegularGridInterpolator def scipy_interp(transform, ingrid, incenter, inres, indim, outcenter, outres, outdim, pad=0): @@ -75,6 +81,13 @@ def test_upsampling(): for j in range(2): for k in range(2): assert src[0,i,j,k] == dst[0,i*2,j*2,k*2] + + gi.forward(src.gpu(), t, dst.gpu()) + + for i in range(2): + for j in range(2): + for k in range(2): + assert src[0,i,j,k] == dst[0,i*2,j*2,k*2] def test_translation(): 'extract smaller grid from bigger' @@ -87,9 +100,12 @@ def test_translation(): t.set_translation((0.5,0.5,0.5)) gi = molgrid.GridInterpolater(0.5, 2.0, 0.5, 1.0) - gi.forward(src.cpu(), t, dst.cpu()) - + gi.forward(src.cpu(), t, dst.cpu()) np.testing.assert_allclose(dst.tonumpy(),arr[:,:3,:3,:3],atol=1e-5) + + dst.gpu().fill_zero() + gi.forward(src.gpu(), t, dst.gpu()) + np.testing.assert_allclose(dst.tonumpy(),arr[:,:3,:3,:3],atol=1e-5) @@ -104,12 +120,17 @@ def test_rotations(): for i in range(10): #10 random samples t = molgrid.Transform((0,0,0),0,True) + dst.cpu().fill_zero() gi = molgrid.GridInterpolater(0.5, 2.0, 0.5, 1.0) gi.forward(src.cpu(), t, dst.cpu()) out = scipy_interp(t, src[0], (0,0,0), 0.5, 2.0, (0,0,0), 0.5, 1.0, pad=0) np.testing.assert_allclose(out, dst[0].tonumpy(),atol=1e-4) + dst.cpu().fill_zero() + gi.forward(src.gpu(), t, dst.gpu()) + np.testing.assert_allclose(out, dst[0].tonumpy(),atol=1e-4) + def test_transforms(): 'test rotations with translation and different centers' src = molgrid.MGrid4f(1,5,5,5) @@ -124,8 +145,41 @@ def test_transforms(): gi.forward(src.cpu(), t, dst.cpu()) t.set_rotation_center((0.1,0,0)) out = scipy_interp(t, src[0], (0.1,0.0,0.0), 0.5, 2.0, (0.6,0.5,0.5), 0.5, 1.0, pad=0) - np.testing.assert_allclose(out[:-1,:-1,:-1], dst[0].tonumpy()[1:,1:,1:],atol=1e-4) + np.testing.assert_allclose(out[:-1,:-1,:-1], dst[0].tonumpy()[1:,1:,1:],atol=1e-4) + + dst.cpu().fill_zero() + gi.forward(src.gpu(), t, dst.gpu()) + np.testing.assert_allclose(out[:-1,:-1,:-1], dst[0].tonumpy()[1:,1:,1:],atol=1e-4) def test_mol_transforms(): '''compare interpolated transformed grid to grid generated from transformed molecule''' - pass \ No newline at end of file + fname = datadir+"/small.types" + e = molgrid.ExampleProvider(data_root=datadir+"/structs") + e.populate(fname) + ex = e.next() + c = ex.coord_sets[1] + tc = c.clone() + + gmaker = molgrid.GridMaker(resolution=0.25,dimension=23.5) + dims = gmaker.grid_dimensions(c.max_type) # this should be grid_dims or get_grid_dims + biggmaker = molgrid.GridMaker(0.25,41.5) + bigdims = biggmaker.grid_dimensions(c.max_type) + + center = c.center() + T = molgrid.Transform(center, 2.0, True) + T.forward(c,tc) + + + mgridorig = molgrid.MGrid4f(*bigdims) + mgridgi = molgrid.MGrid4f(*dims) + mgridtrans = molgrid.MGrid4f(*dims) + + biggmaker.forward(center, c, mgridorig.cpu()) + gmaker.forward(center, tc, mgridtrans.gpu()) + + gi = molgrid.GridInterpolater(biggmaker.get_resolution(), biggmaker.get_dimension(), gmaker.get_resolution(), gmaker.get_dimension()) + gi.forward(mgridorig.cpu(), T, mgridgi.cpu()) + #linear interp really isn't that great - need big tolerance + np.testing.assert_allclose(mgridgi.tonumpy(),mgridtrans.tonumpy(),atol=.1) + + \ No newline at end of file diff --git a/test/test_gridmaker.cpp b/test/test_gridmaker.cpp index 08792481..42745f35 100644 --- a/test/test_gridmaker.cpp +++ b/test/test_gridmaker.cpp @@ -83,6 +83,32 @@ BOOST_AUTO_TEST_CASE(forward_cpu) { } } } + + //now try a different resolution + dimension = 23.5; + resolution = 0.25; + grid_center = combined.center(); + GridMaker biggmaker(resolution, dimension); + grid_dims = biggmaker.get_grid_dims(); + + MGrid4f cout(ntypes, grid_dims.x, grid_dims.y, grid_dims.z); + MGrid4f gout(ntypes, grid_dims.x, grid_dims.y, grid_dims.z); + biggmaker.forward(grid_center, combined, cout.cpu()); + biggmaker.forward(grid_center, combined, gout.gpu()); + + //compare + gout.tocpu(); + for (size_t ch = 0; ch < ntypes; ++ch) { + for (size_t i = 0; i < grid_dims.x; ++i) { + for (size_t j = 0; j < grid_dims.y; ++j) { + for (size_t k = 0; k < grid_dims.z; ++k) { + if(::fabs(cout(ch,i,j,k) - gout(ch,i,j,k)) > 0.001) + printf("%d %d,%d,%d %f %f %f\n",int(ch),int(i),int(j),int(k),cout(ch,i,j,k),gout(ch,i,j,k),cout(ch,i,j,k) - gout(ch,i,j,k)); + BOOST_CHECK_SMALL(cout(ch,i,j,k) - gout(ch,i,j,k), TOL); + } + } + } + } } //boost assert equality between to sets of coordinates From 3ff5ab9d0363cca15936f8d30dd9d0cd1d762c85 Mon Sep 17 00:00:00 2001 From: dkoes Date: Mon, 16 Aug 2021 15:56:22 -0400 Subject: [PATCH 05/10] add cuda file So now grid interp should work. Inludes texture memory implementation, but it isn't as fast or accurate as the default. --- .gitignore | 5 + src/grid_interpolater.cu | 223 ++++++++++++++++++++++++++++++++++++++ test/bench_gridinterp.cpp | 46 ++++++++ 3 files changed, 274 insertions(+) create mode 100644 src/grid_interpolater.cu create mode 100644 test/bench_gridinterp.cpp diff --git a/.gitignore b/.gitignore index e23347d8..36a24117 100644 --- a/.gitignore +++ b/.gitignore @@ -14,3 +14,8 @@ vendor/ # Ignore editors .vscode /.pytest_cache/ +.cproject +.idea +.project +.pydevproject +.settings diff --git a/src/grid_interpolater.cu b/src/grid_interpolater.cu new file mode 100644 index 00000000..e4735041 --- /dev/null +++ b/src/grid_interpolater.cu @@ -0,0 +1,223 @@ +/* + * grid_interpolater.cu + * + * Created on: Aug 6, 2021 + * Author: dkoes + */ + +#include "libmolgrid/grid_interpolater.h" +#include +#include +#include + +namespace libmolgrid { + + //wrapper that returns pad if out of bounds + template + CUDA_CALLABLE_MEMBER Dtype GridInterpolater::get_pt(const Grid& in, int x, int y, int z) const { + if(x < 0 || x >= int(in_dim) || y < 0 || y >= int(in_dim) || z < 0 || z >= int(in_dim)) + return 0; + else + return in[x][y][z]; + } + + //given a non-rounded gridpoint in the input grid linearly interpolate values + template + CUDA_CALLABLE_MEMBER Dtype GridInterpolater::interpolate(const Grid& in, float3 gridpt) const { + //https://en.wikipedia.org/wiki/Trilinear_interpolation + int xl = floor(gridpt.x); + int xh = ceil(gridpt.x); + int yl = floor(gridpt.y); + int yh = ceil(gridpt.y); + int zl = floor(gridpt.z); + int zh = ceil(gridpt.z); + + Dtype p000 = get_pt(in, xl, yl, zl); + Dtype p001 = get_pt(in, xl, yl, zh); + Dtype p010 = get_pt(in, xl, yh, zl); + Dtype p011 = get_pt(in, xl, yh, zh); + Dtype p100 = get_pt(in, xh, yl, zl); + Dtype p101 = get_pt(in, xh, yl, zh); + Dtype p110 = get_pt(in, xh, yh, zl); + Dtype p111 = get_pt(in, xh, yh, zh); + + Dtype xd = xh > xl ? (gridpt.x-xl)/(xh-xl) : 0; + Dtype yd = yh > yl ? (gridpt.y-yl)/(yh-yl) : 0; + Dtype zd = zh > zl ? (gridpt.z-zl)/(zh-zl) : 0; + + Dtype c00 = p000*(1-xd) + p100*xd; + Dtype c01 = p001*(1-xd) + p101*xd; + Dtype c10 = p010*(1-xd) + p110*xd; + Dtype c11 = p011*(1-xd) + p111*xd; + + Dtype c0 = c00*(1-yd)+c10*yd; + Dtype c1 = c01*(1-yd)+c11*yd; + + Dtype c = c0*(1-zd)+c1*zd; + return c; + } + + template float GridInterpolater::interpolate(const Grid& in, float3 gridpt) const; + template float GridInterpolater::interpolate(const Grid& in, float3 gridpt) const; + template double GridInterpolater::interpolate(const Grid& in, float3 gridpt) const; + + //convert to texture coords + __device__ float3 cart2tex(float3 origin, float resolution, float x, float y, float z) { + //textures interpolate assuming value is in center of pixel instead of at grid point + float3 pt = { 0.5f+(x-origin.x)/resolution, 0.5f+(y-origin.y)/resolution, 0.5f+(z-origin.z)/resolution }; + return pt; + } + + //use texture memory to perform interpolation + __global__ void + gpu_set_outgrid_texture(cudaTextureObject_t tex, + float3 in_origin, float in_res, unsigned in_dim, + float3 out_origin, float out_res, unsigned out_dim, + Quaternion invQ, float3 untranslate, float3 center, + Grid out) { + //figure out coordinate we are setting for out + unsigned xi = threadIdx.x + blockIdx.x * blockDim.x; + unsigned yi = threadIdx.y + blockIdx.y * blockDim.y; + unsigned zi = threadIdx.z + blockIdx.z * blockDim.z; + + if(xi >= out_dim || yi >= out_dim || zi >= out_dim) + return;//bail if we're off-grid, this should not be common + + //compute x,y,z coordinate of grid point + float3 outpt; + outpt.x = xi * out_res + out_origin.x; + outpt.y = yi * out_res + out_origin.y; + outpt.z = zi * out_res + out_origin.z; + + //apply inverse transformation + float3 newpt = invQ.rotate(outpt.x+untranslate.x, outpt.y+untranslate.y, outpt.z+untranslate.z); + //get (not rounded) input grid coordinates (not Cartesian) + + float3 inpt = cart2tex(in_origin, in_res, newpt.x+center.x, newpt.y+center.y, newpt.z+center.z); + + //lookup in normalized texture + float val = tex3D(tex, inpt.z, inpt.y, inpt.x); //why reverse order? + + //set + out(xi,yi,zi) = val; + } + + //interpolate manually + __global__ void + gpu_set_outgrid(GridInterpolater interp, Grid in, + float3 in_origin, float in_res, unsigned in_dim, + float3 out_origin, float out_res, unsigned out_dim, + Quaternion invQ, float3 untranslate, float3 center, + Grid out) { + //figure out coordinate we are setting for out + unsigned xi = threadIdx.x + blockIdx.x * blockDim.x; + unsigned yi = threadIdx.y + blockIdx.y * blockDim.y; + unsigned zi = threadIdx.z + blockIdx.z * blockDim.z; + + if(xi >= out_dim || yi >= out_dim || zi >= out_dim) + return;//bail if we're off-grid, this should not be common + + //compute x,y,z coordinate of grid point + float3 outpt; + outpt.x = xi * out_res + out_origin.x; + outpt.y = yi * out_res + out_origin.y; + outpt.z = zi * out_res + out_origin.z; + + //apply inverse transformation + float3 newpt = invQ.rotate(outpt.x+untranslate.x, outpt.y+untranslate.y, outpt.z+untranslate.z); + //get (not rounded) input grid coordinates (not Cartesian) + float3 inpt = cart2grid(in_origin, in_res, newpt.x+center.x, newpt.y+center.y, newpt.z+center.z); + //interpolate + out(xi,yi,zi) = interp.interpolate(in, inpt); + } + + template + void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const { + + checkGrids(in, out); + float3 center = transform.get_rotation_center(); + float in_radius = in_dimension/2.0; + float out_radius = out_dimension/2.0; + float3 in_origin = {in_center.x-in_radius,in_center.y-in_radius,in_center.z-in_radius}; + float3 out_origin = {out_center.x-out_radius,out_center.y-out_radius,out_center.z-out_radius}; + + Quaternion invQ = transform.get_quaternion().inverse(); + float3 t = transform.get_translation(); + float3 untranslate = {-t.x-center.x, -t.y-center.y, -t.z-center.z}; + unsigned K = in.dimension(0); + + dim3 threads(LMG_CUDA_BLOCKDIM, LMG_CUDA_BLOCKDIM, LMG_CUDA_BLOCKDIM); + unsigned blocksperside = ceil(out_dim / float(LMG_CUDA_BLOCKDIM)); + dim3 blocks(blocksperside, blocksperside, blocksperside); + + if(false) { + //texture memory (mostly) works, but is not faster then interpolating ourself + //and isn't as close to the cpu version + //TODO: profile and optimize + for(unsigned c = 0; c < K; c++) { + cudaTextureObject_t tex = initializeTexture(in[c]); + gpu_set_outgrid_texture<<>>(tex, in_origin, in_resolution, in_dim, out_origin, out_resolution, out_dim, invQ, untranslate, center, out[c]); + } + } else { + for(unsigned c = 0; c < K; c++) { + gpu_set_outgrid<<>>(*this, in[c], in_origin, in_resolution, in_dim, out_origin, out_resolution, out_dim, invQ, untranslate, center, out[c]); + } + } + } + + + template void GridInterpolater::forward(float3 in_center, const Grid& in, const Transform& transform, float3 out_center, Grid& out) const; + + + cudaTextureObject_t GridInterpolater::initializeTexture(const Grid& in) const { + //create an appropriately sized texture memory object for the input + cudaExtent extent = make_cudaExtent(in_dim, in_dim, in_dim); + if(!cuArray) { //must allocate array + cudaChannelFormatDesc channelDesc = cudaCreateChannelDesc(); + LMG_CUDA_CHECK(cudaMalloc3DArray(&cuArray, &channelDesc, extent)); + } + //copy values from in grid + //first convert to pitched ptr + cudaPitchedPtr grid = make_cudaPitchedPtr(in.data(), sizeof(float)*in_dim, in_dim, in_dim); + cudaMemcpy3DParms parms = {0}; + parms.dstArray = cuArray; + parms.srcPtr = grid; + parms.extent = extent; + parms.kind = cudaMemcpyDeviceToDevice; + LMG_CUDA_CHECK(cudaMemcpy3D(&parms)); + + // Specify texture + struct cudaResourceDesc resDesc; + memset(&resDesc, 0, sizeof(resDesc)); + + resDesc.resType = cudaResourceTypeArray; + resDesc.res.array.array = cuArray; + + // Specify texture object parameters + struct cudaTextureDesc texDesc; + memset(&texDesc, 0, sizeof(texDesc)); + + texDesc.addressMode[0] = cudaAddressModeBorder; + texDesc.addressMode[1] = cudaAddressModeBorder; + texDesc.addressMode[2] = cudaAddressModeBorder; + texDesc.filterMode = cudaFilterModeLinear; + texDesc.readMode = cudaReadModeElementType; + + // Create texture object + cudaTextureObject_t texObj = 0; + LMG_CUDA_CHECK(cudaCreateTextureObject(&texObj, &resDesc, &texDesc, NULL)); + return texObj; + } + + void GridInterpolater::clearTexture() { + //deallocate only if allocated + if(cuArray) { + cudaFreeArray(cuArray); + cuArray = nullptr; + } + } + +} + + + diff --git a/test/bench_gridinterp.cpp b/test/bench_gridinterp.cpp new file mode 100644 index 00000000..1f04b396 --- /dev/null +++ b/test/bench_gridinterp.cpp @@ -0,0 +1,46 @@ +#include "libmolgrid/grid_maker.h" +#include "libmolgrid/grid_interpolater.h" +#include "libmolgrid/example_provider.h" +#include "libmolgrid/example.h" +#include "libmolgrid/grid.h" +#include +#include +#include + +#include + +using namespace libmolgrid; +using namespace std; + + +int main(int argc, char *argv[]) { + + if(argc < 2) { + printf("Need data directory\n"); + exit(-1); + } + + ExampleProviderSettings settings; + settings.data_root = string(argv[1]) + "/structs"; + ExampleProvider provider(settings); + provider.populate(string(argv[1])+"/small.types"); + Example ex; + provider.next(ex); + + + // set up gridmaker and run forward + GridMaker biggmaker(0.25,41.5); + float3 grid_dims = biggmaker.get_grid_dims(); + MGrid4f out(ex.num_types(), grid_dims.x, grid_dims.y, grid_dims.z); + biggmaker.forward(ex, out.gpu()); + + GridInterpolater gi(0.25,41.5,0.25,41.5); + MGrid4f outi(ex.num_types(), grid_dims.x, grid_dims.y, grid_dims.z); + + { + boost::timer::auto_cpu_timer timer; + for(unsigned i = 0; i < 100; i++) { + gi.forward(out.gpu(), outi.gpu(), 2.0, true); + } + } +} From 360ceb21bbc0f2f1ead7aa2d41050bdfdcf2600c Mon Sep 17 00:00:00 2001 From: dkoes Date: Mon, 16 Aug 2021 16:07:26 -0400 Subject: [PATCH 06/10] update gemfile --- docs/Gemfile.lock | 82 +++++++++++++++++++++++++++++------------------ 1 file changed, 51 insertions(+), 31 deletions(-) diff --git a/docs/Gemfile.lock b/docs/Gemfile.lock index db2ed9d7..8450d8f0 100644 --- a/docs/Gemfile.lock +++ b/docs/Gemfile.lock @@ -6,7 +6,7 @@ GEM minitest (~> 5.1) thread_safe (~> 0.3, >= 0.3.4) tzinfo (~> 1.1) - addressable (2.7.0) + addressable (2.8.0) public_suffix (>= 2.0.2, < 5.0) coffee-script (2.4.1) coffee-script-source @@ -15,19 +15,36 @@ GEM colorator (1.1.0) commonmarker (0.17.13) ruby-enum (~> 0.5) - concurrent-ruby (1.1.5) - dnsruby (1.61.3) - addressable (~> 2.5) - em-websocket (0.5.1) + concurrent-ruby (1.1.9) + dnsruby (1.61.7) + simpleidn (~> 0.1) + em-websocket (0.5.2) eventmachine (>= 0.12.9) http_parser.rb (~> 0.6.0) - ethon (0.12.0) - ffi (>= 1.3.0) + ethon (0.14.0) + ffi (>= 1.15.0) eventmachine (1.2.7) - execjs (2.7.0) - faraday (0.17.0) + execjs (2.8.1) + faraday (1.7.0) + faraday-em_http (~> 1.0) + faraday-em_synchrony (~> 1.0) + faraday-excon (~> 1.1) + faraday-httpclient (~> 1.0.1) + faraday-net_http (~> 1.0) + faraday-net_http_persistent (~> 1.1) + faraday-patron (~> 1.0) + faraday-rack (~> 1.0) multipart-post (>= 1.2, < 3) - ffi (1.11.1) + ruby2_keywords (>= 0.0.4) + faraday-em_http (1.0.0) + faraday-em_synchrony (1.0.0) + faraday-excon (1.1.0) + faraday-httpclient (1.0.1) + faraday-net_http (1.0.1) + faraday-net_http_persistent (1.2.0) + faraday-patron (1.0.0) + faraday-rack (1.0.0) + ffi (1.15.3) forwardable-extended (2.6.0) gemoji (3.0.1) github-pages (201) @@ -67,7 +84,7 @@ GEM jekyll-theme-time-machine (= 0.1.1) jekyll-titles-from-headings (= 0.5.1) jemoji (= 0.10.2) - kramdown (>= 2.3.1) + kramdown (= 1.17.0) liquid (= 4.0.0) listen (= 3.1.5) mercenary (~> 0.3) @@ -81,7 +98,7 @@ GEM octokit (~> 4.0) public_suffix (~> 3.0) typhoeus (~> 1.3) - html-pipeline (2.12.0) + html-pipeline (2.14.0) activesupport (>= 2) nokogiri (>= 1.4) http_parser.rb (0.6.0) @@ -199,28 +216,32 @@ GEM rb-inotify (~> 0.9, >= 0.9.7) ruby_dep (~> 1.2) mercenary (0.3.6) - mini_portile2 (2.4.0) + mini_portile2 (2.6.1) minima (2.5.0) jekyll (~> 3.5) jekyll-feed (~> 0.9) jekyll-seo-tag (~> 2.1) - minitest (5.12.2) + minitest (5.14.4) multipart-post (2.1.1) - nokogiri (1.10.4) - mini_portile2 (~> 2.4.0) - octokit (4.14.0) + nokogiri (1.12.3) + mini_portile2 (~> 2.6.1) + racc (~> 1.4) + octokit (4.21.0) + faraday (>= 0.9) sawyer (~> 0.8.0, >= 0.5.3) pathutil (0.16.2) forwardable-extended (~> 2.6) public_suffix (3.1.1) - rb-fsevent (0.10.3) - rb-inotify (0.10.0) + racc (1.5.2) + rb-fsevent (0.11.0) + rb-inotify (0.10.1) ffi (~> 1.0) rouge (3.11.0) - ruby-enum (0.7.2) + ruby-enum (0.9.0) i18n + ruby2_keywords (0.0.5) ruby_dep (1.5.0) - rubyzip (2.0.0) + rubyzip (2.3.2) safe_yaml (1.0.5) sass (3.7.4) sass-listen (~> 4.0.0) @@ -230,17 +251,19 @@ GEM sawyer (0.8.2) addressable (>= 2.3.5) faraday (> 0.8, < 2.0) + simpleidn (0.2.1) + unf (~> 0.1.4) terminal-table (1.8.0) unicode-display_width (~> 1.1, >= 1.1.1) thread_safe (0.3.6) - typhoeus (1.3.1) + typhoeus (1.4.0) ethon (>= 0.9.0) - tzinfo (1.2.5) + tzinfo (1.2.9) thread_safe (~> 0.1) - tzinfo-data (1.2019.3) - tzinfo (>= 1.0.0) - unicode-display_width (1.6.0) - wdm (0.1.1) + unf (0.1.4) + unf_ext + unf_ext (0.0.7.7) + unicode-display_width (1.7.0) PLATFORMS ruby @@ -250,9 +273,6 @@ DEPENDENCIES jekyll-feed (~> 0.11) jekyll-remote-theme minima (~> 2.5) - tzinfo (~> 1.2) - tzinfo-data - wdm (~> 0.1.1) BUNDLED WITH - 2.0.2 + 2.2.15 From fd6e2c7414fcb53ee3e3d92195c623f0c57472f4 Mon Sep 17 00:00:00 2001 From: dkoes Date: Mon, 16 Aug 2021 23:17:48 -0400 Subject: [PATCH 07/10] Refine documentation Fix a parsing bug, update versions. --- docs/CMakeLists.txt | 2 +- docs/Gemfile | 2 +- docs/Gemfile.lock | 222 ++-- docs/cpp/.buildinfo | 2 +- docs/cpp/.doctrees/environment.pickle | Bin 1593937 -> 1652591 bytes docs/cpp/.doctrees/index.doctree | Bin 2441792 -> 2538987 bytes docs/cpp/genindex.html | 98 +- docs/cpp/index.html | 217 ++-- docs/cpp/objects.inv | Bin 24938 -> 25984 bytes docs/cpp/search.html | 2 +- docs/cpp/searchindex.js | 2 +- docs/cpp/xml/cartesian__grid_8h.xml | 86 +- .../xml/classlibmolgrid_1_1CartesianGrid.xml | 30 +- docs/cpp/xml/classlibmolgrid_1_1Grid.xml | 30 +- docs/cpp/xml/classlibmolgrid_1_1GridMaker.xml | 108 +- .../cpp/xml/classlibmolgrid_1_1Quaternion.xml | 4 +- docs/cpp/xml/classlibmolgrid_1_1Transform.xml | 6 +- docs/cpp/xml/coordinateset_8h.xml | 2 +- .../dir_68267d1309a1af8e8297ef4c3efbcdba.xml | 1 + docs/cpp/xml/grid__maker_8cpp.xml | 1024 +++++++++-------- docs/cpp/xml/index.xml | 18 +- docs/cpp/xml/namespacelibmolgrid.xml | 142 +-- .../xml/structlibmolgrid_1_1CoordinateSet.xml | 1 + docs/cpp/xml/structlibmolgrid_1_1Example.xml | 2 +- docs/python/genindex.html | 4 +- docs/python/index.html | 20 +- docs/python/objects.inv | Bin 1478 -> 1487 bytes docs/python/searchindex.js | 2 +- include/libmolgrid/cartesian_grid.h | 1 + include/libmolgrid/example.h | 2 +- python/set_docstrings.cmake | 4 +- sphinx/cpp/conf.py | 6 +- sphinx/python/conf.py | 1 + 33 files changed, 1076 insertions(+), 965 deletions(-) diff --git a/docs/CMakeLists.txt b/docs/CMakeLists.txt index 55802da7..5a3ddc48 100644 --- a/docs/CMakeLists.txt +++ b/docs/CMakeLists.txt @@ -55,7 +55,7 @@ IF(BUILD_DOCS) COMMAND ${SPHINX_EXECUTABLE} -b html # Tell Breathe where to find the Doxygen output - -Dbreathe_projects.ligmolgrid=${DOXYGEN_OUTPUT_DIR} + -Dbreathe_projects.libmolgrid=${DOXYGEN_OUTPUT_DIR} ${SPHINX_CPP_SOURCE} ${SPHINX_CPP_BUILD} WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/docs/cpp DEPENDS diff --git a/docs/Gemfile b/docs/Gemfile index d6d70840..5428d9dc 100644 --- a/docs/Gemfile +++ b/docs/Gemfile @@ -1,6 +1,6 @@ source "https://rubygems.org" gem "minima", "~> 2.5" -gem "github-pages", "201", group: :jekyll_plugins +gem "github-pages", ">201", group: :jekyll_plugins group :jekyll_plugins do gem "jekyll-feed", "~> 0.11" end diff --git a/docs/Gemfile.lock b/docs/Gemfile.lock index 8450d8f0..df4bb76d 100644 --- a/docs/Gemfile.lock +++ b/docs/Gemfile.lock @@ -1,11 +1,12 @@ GEM remote: https://rubygems.org/ specs: - activesupport (4.2.11.1) - i18n (~> 0.7) + activesupport (6.0.4) + concurrent-ruby (~> 1.0, >= 1.0.2) + i18n (>= 0.7, < 2) minitest (~> 5.1) - thread_safe (~> 0.3, >= 0.3.4) tzinfo (~> 1.1) + zeitwerk (~> 2.2, >= 2.2.2) addressable (2.8.0) public_suffix (>= 2.0.2, < 5.0) coffee-script (2.4.1) @@ -47,56 +48,55 @@ GEM ffi (1.15.3) forwardable-extended (2.6.0) gemoji (3.0.1) - github-pages (201) - activesupport (= 4.2.11.1) - github-pages-health-check (= 1.16.1) - jekyll (= 3.8.5) - jekyll-avatar (= 0.6.0) + github-pages (218) + github-pages-health-check (= 1.17.2) + jekyll (= 3.9.0) + jekyll-avatar (= 0.7.0) jekyll-coffeescript (= 1.1.1) jekyll-commonmark-ghpages (= 0.1.6) jekyll-default-layout (= 0.1.4) - jekyll-feed (= 0.11.0) + jekyll-feed (= 0.15.1) jekyll-gist (= 1.5.0) - jekyll-github-metadata (= 2.12.1) - jekyll-mentions (= 1.4.1) - jekyll-optional-front-matter (= 0.3.0) + jekyll-github-metadata (= 2.13.0) + jekyll-mentions (= 1.6.0) + jekyll-optional-front-matter (= 0.3.2) jekyll-paginate (= 1.1.0) - jekyll-readme-index (= 0.2.0) - jekyll-redirect-from (= 0.14.0) - jekyll-relative-links (= 0.6.0) - jekyll-remote-theme (= 0.4.0) + jekyll-readme-index (= 0.3.0) + jekyll-redirect-from (= 0.16.0) + jekyll-relative-links (= 0.6.1) + jekyll-remote-theme (= 0.4.3) jekyll-sass-converter (= 1.5.2) - jekyll-seo-tag (= 2.5.0) - jekyll-sitemap (= 1.2.0) - jekyll-swiss (= 0.4.0) - jekyll-theme-architect (= 0.1.1) - jekyll-theme-cayman (= 0.1.1) - jekyll-theme-dinky (= 0.1.1) - jekyll-theme-hacker (= 0.1.1) - jekyll-theme-leap-day (= 0.1.1) - jekyll-theme-merlot (= 0.1.1) - jekyll-theme-midnight (= 0.1.1) - jekyll-theme-minimal (= 0.1.1) - jekyll-theme-modernist (= 0.1.1) - jekyll-theme-primer (= 0.5.3) - jekyll-theme-slate (= 0.1.1) - jekyll-theme-tactile (= 0.1.1) - jekyll-theme-time-machine (= 0.1.1) - jekyll-titles-from-headings (= 0.5.1) - jemoji (= 0.10.2) - kramdown (= 1.17.0) - liquid (= 4.0.0) - listen (= 3.1.5) + jekyll-seo-tag (= 2.7.1) + jekyll-sitemap (= 1.4.0) + jekyll-swiss (= 1.0.0) + jekyll-theme-architect (= 0.2.0) + jekyll-theme-cayman (= 0.2.0) + jekyll-theme-dinky (= 0.2.0) + jekyll-theme-hacker (= 0.2.0) + jekyll-theme-leap-day (= 0.2.0) + jekyll-theme-merlot (= 0.2.0) + jekyll-theme-midnight (= 0.2.0) + jekyll-theme-minimal (= 0.2.0) + jekyll-theme-modernist (= 0.2.0) + jekyll-theme-primer (= 0.6.0) + jekyll-theme-slate (= 0.2.0) + jekyll-theme-tactile (= 0.2.0) + jekyll-theme-time-machine (= 0.2.0) + jekyll-titles-from-headings (= 0.5.3) + jemoji (= 0.12.0) + kramdown (= 2.3.1) + kramdown-parser-gfm (= 1.1.0) + liquid (= 4.0.3) mercenary (~> 0.3) - minima (= 2.5.0) + minima (= 2.5.1) nokogiri (>= 1.10.4, < 2.0) - rouge (= 3.11.0) + rouge (= 3.26.0) terminal-table (~> 1.4) - github-pages-health-check (1.16.1) + github-pages-health-check (1.17.2) addressable (~> 2.3) dnsruby (~> 1.60) octokit (~> 4.0) - public_suffix (~> 3.0) + public_suffix (>= 2.0.2, < 5.0) typhoeus (~> 1.3) html-pipeline (2.14.0) activesupport (>= 2) @@ -104,21 +104,21 @@ GEM http_parser.rb (0.6.0) i18n (0.9.5) concurrent-ruby (~> 1.0) - jekyll (3.8.5) + jekyll (3.9.0) addressable (~> 2.4) colorator (~> 1.0) em-websocket (~> 0.5) i18n (~> 0.7) jekyll-sass-converter (~> 1.0) jekyll-watch (~> 2.0) - kramdown (~> 1.14) + kramdown (>= 1.17, < 3) liquid (~> 4.0) mercenary (~> 0.3.3) pathutil (~> 0.9) rouge (>= 1.7, < 4) safe_yaml (~> 1.0) - jekyll-avatar (0.6.0) - jekyll (~> 3.0) + jekyll-avatar (0.7.0) + jekyll (>= 3.0, < 5.0) jekyll-coffeescript (1.1.1) coffee-script (~> 2.2) coffee-script-source (~> 1.11.1) @@ -131,94 +131,97 @@ GEM rouge (>= 2.0, < 4.0) jekyll-default-layout (0.1.4) jekyll (~> 3.0) - jekyll-feed (0.11.0) - jekyll (~> 3.3) + jekyll-feed (0.15.1) + jekyll (>= 3.7, < 5.0) jekyll-gist (1.5.0) octokit (~> 4.2) - jekyll-github-metadata (2.12.1) - jekyll (~> 3.4) + jekyll-github-metadata (2.13.0) + jekyll (>= 3.4, < 5.0) octokit (~> 4.0, != 4.4.0) - jekyll-mentions (1.4.1) + jekyll-mentions (1.6.0) html-pipeline (~> 2.3) - jekyll (~> 3.0) - jekyll-optional-front-matter (0.3.0) - jekyll (~> 3.0) + jekyll (>= 3.7, < 5.0) + jekyll-optional-front-matter (0.3.2) + jekyll (>= 3.0, < 5.0) jekyll-paginate (1.1.0) - jekyll-readme-index (0.2.0) - jekyll (~> 3.0) - jekyll-redirect-from (0.14.0) - jekyll (~> 3.3) - jekyll-relative-links (0.6.0) - jekyll (~> 3.3) - jekyll-remote-theme (0.4.0) + jekyll-readme-index (0.3.0) + jekyll (>= 3.0, < 5.0) + jekyll-redirect-from (0.16.0) + jekyll (>= 3.3, < 5.0) + jekyll-relative-links (0.6.1) + jekyll (>= 3.3, < 5.0) + jekyll-remote-theme (0.4.3) addressable (~> 2.0) - jekyll (~> 3.5) - rubyzip (>= 1.2.1, < 3.0) + jekyll (>= 3.5, < 5.0) + jekyll-sass-converter (>= 1.0, <= 3.0.0, != 2.0.0) + rubyzip (>= 1.3.0, < 3.0) jekyll-sass-converter (1.5.2) sass (~> 3.4) - jekyll-seo-tag (2.5.0) - jekyll (~> 3.3) - jekyll-sitemap (1.2.0) - jekyll (~> 3.3) - jekyll-swiss (0.4.0) - jekyll-theme-architect (0.1.1) - jekyll (~> 3.5) + jekyll-seo-tag (2.7.1) + jekyll (>= 3.8, < 5.0) + jekyll-sitemap (1.4.0) + jekyll (>= 3.7, < 5.0) + jekyll-swiss (1.0.0) + jekyll-theme-architect (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-cayman (0.1.1) - jekyll (~> 3.5) + jekyll-theme-cayman (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-dinky (0.1.1) - jekyll (~> 3.5) + jekyll-theme-dinky (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-hacker (0.1.1) - jekyll (~> 3.5) + jekyll-theme-hacker (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-leap-day (0.1.1) - jekyll (~> 3.5) + jekyll-theme-leap-day (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-merlot (0.1.1) - jekyll (~> 3.5) + jekyll-theme-merlot (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-midnight (0.1.1) - jekyll (~> 3.5) + jekyll-theme-midnight (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-minimal (0.1.1) - jekyll (~> 3.5) + jekyll-theme-minimal (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-modernist (0.1.1) - jekyll (~> 3.5) + jekyll-theme-modernist (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-primer (0.5.3) - jekyll (~> 3.5) + jekyll-theme-primer (0.6.0) + jekyll (> 3.5, < 5.0) jekyll-github-metadata (~> 2.9) jekyll-seo-tag (~> 2.0) - jekyll-theme-slate (0.1.1) - jekyll (~> 3.5) + jekyll-theme-slate (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-tactile (0.1.1) - jekyll (~> 3.5) + jekyll-theme-tactile (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-theme-time-machine (0.1.1) - jekyll (~> 3.5) + jekyll-theme-time-machine (0.2.0) + jekyll (> 3.5, < 5.0) jekyll-seo-tag (~> 2.0) - jekyll-titles-from-headings (0.5.1) - jekyll (~> 3.3) + jekyll-titles-from-headings (0.5.3) + jekyll (>= 3.3, < 5.0) jekyll-watch (2.2.1) listen (~> 3.0) - jemoji (0.10.2) + jemoji (0.12.0) gemoji (~> 3.0) html-pipeline (~> 2.2) - jekyll (~> 3.0) - kramdown (1.17.0) - liquid (4.0.0) - listen (3.1.5) - rb-fsevent (~> 0.9, >= 0.9.4) - rb-inotify (~> 0.9, >= 0.9.7) - ruby_dep (~> 1.2) + jekyll (>= 3.0, < 5.0) + kramdown (2.3.1) + rexml + kramdown-parser-gfm (1.1.0) + kramdown (~> 2.0) + liquid (4.0.3) + listen (3.6.0) + rb-fsevent (~> 0.10, >= 0.10.3) + rb-inotify (~> 0.9, >= 0.9.10) mercenary (0.3.6) mini_portile2 (2.6.1) - minima (2.5.0) - jekyll (~> 3.5) + minima (2.5.1) + jekyll (>= 3.5, < 5.0) jekyll-feed (~> 0.9) jekyll-seo-tag (~> 2.1) minitest (5.14.4) @@ -231,16 +234,16 @@ GEM sawyer (~> 0.8.0, >= 0.5.3) pathutil (0.16.2) forwardable-extended (~> 2.6) - public_suffix (3.1.1) + public_suffix (4.0.6) racc (1.5.2) rb-fsevent (0.11.0) rb-inotify (0.10.1) ffi (~> 1.0) - rouge (3.11.0) + rexml (3.2.5) + rouge (3.26.0) ruby-enum (0.9.0) i18n ruby2_keywords (0.0.5) - ruby_dep (1.5.0) rubyzip (2.3.2) safe_yaml (1.0.5) sass (3.7.4) @@ -264,12 +267,13 @@ GEM unf_ext unf_ext (0.0.7.7) unicode-display_width (1.7.0) + zeitwerk (2.4.2) PLATFORMS ruby DEPENDENCIES - github-pages (= 201) + github-pages (> 201) jekyll-feed (~> 0.11) jekyll-remote-theme minima (~> 2.5) diff --git a/docs/cpp/.buildinfo b/docs/cpp/.buildinfo index 27032ee4..25589a16 100644 --- a/docs/cpp/.buildinfo +++ b/docs/cpp/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. 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z6K=sdKP#twM?kb1$ode#s>T3*C18UZD8(=LpCIiqQ*F|(p7q*a_?VvvFja}MmMM)t zZWrBzDx@zWkH6CtQD*1JW>f*+ui|$>Mb+AkS>fCj59c2cP$eax{j`(qjQ5oMKlIb` AhyVZp diff --git a/docs/cpp/genindex.html b/docs/cpp/genindex.html index 464a8424..ce3b4e9b 100644 --- a/docs/cpp/genindex.html +++ b/docs/cpp/genindex.html @@ -763,8 +763,6 @@

    L

  • libmolgrid::GninaIndexTyper::type::Iodine (C++ enumerator)
    • - - +
  • clone() (molgrid.CoordinateSet method)
    • -
  • conj() (molgrid.Quaternion method) +
  • collateMolDataset() (molgrid.torch_bindings.MolDataset static method)
  • Python Docs
  • Indices and tables
    • @@ -207,7 +207,7 @@

    libmolgrid Python documentationPython Docs
  • Indices and tables
    • @@ -241,77 +241,3150 @@

    libmolgrid Python documentation

    Python Docs

    -
    -

    molgrid.torch_bindings module

    +
    +

    molgrid.torch_bindings module

    +
    +
    +class molgrid.torch_bindings.BatchedCoords2GridFunction
    +

    Bases: torch.autograd.function.Function

    +

    Layer for converting from coordinate and type tensors to a molecular grid using batched input

    +
    +
    +static backward(ctx, grid_gradient)
    +

    Return Nx3 coordinate gradient and NxT type gradient

    +
    + +
    +
    +static forward(ctx, gmaker, center, coords, types, radii)
    +

    coords are Nx3, types are NxT, radii are N

    +
    + +
    + +
    +
    +class molgrid.torch_bindings.Coords2Grid(gmaker, center=(0, 0, 0))
    +

    Bases: torch.nn.modules.module.Module

    +

    Convert coordinates/types/radii to a grid using the provided +GridMaker and grid center

    +
    +
    +extra_repr()
    +

    Set the extra representation of the module

    +

    To print customized extra information, you should re-implement +this method in your own modules. Both single-line and multi-line +strings are acceptable.

    +
    + +
    +
    +forward(coords, types, radii)
    +

    Defines the computation performed at every call.

    +

    Should be overridden by all subclasses.

    +
    +

    Note

    +

    Although the recipe for forward pass needs to be defined within +this function, one should call the Module instance afterwards +instead of this since the former takes care of running the +registered hooks while the latter silently ignores them.

    +
    +
    + +
    +
    +training: bool
    +
    + +
    + +
    +
    +class molgrid.torch_bindings.Coords2GridFunction
    +

    Bases: torch.autograd.function.Function

    +

    Layer for converting from coordinate and type tensors to a molecular grid

    +
    +
    +static backward(ctx, grid_gradient)
    +

    Return Nx3 coordinate gradient and NxT type gradient

    +
    + +
    +
    +static forward(ctx, gmaker, center, coords, types, radii)
    +

    coords are Nx3, types are NxT, radii are N

    +
    + +
    + +
    +
    +class molgrid.torch_bindings.Grid2CoordsGradientFunction
    +

    Bases: torch.autograd.function.Function

    +

    Backwards pass of grid generation so can create graph of gradient calculation

    +
    +
    +static backward(ctx, grad_coords, grad_types)
    +

    Return second order grid gradient

    +
    + +
    +
    +static forward(ctx, gmaker, center, coords, types, radii, grid_gradient)
    +

    Return Nx3 coordinate gradient and NxT type gradient

    +
    + +
    + +
    +
    +class molgrid.torch_bindings.MolDataset(*args, **kwargs)
    +

    Bases: Generic[torch.utils.data.dataset.T_co]

    +

    A pytorch mappable dataset for molgrid training files.

    +

    Initialize mappable MolGridDataset. +:param input(s): File name(s) of training example files +:param typers: A tuple of AtomTypers to use +:type typers: tuple +:param cache_structs: retain coordinates in memory for faster training +:param add_hydrogens: protonate molecules read using openbabel +:param duplicate_first: clone the first coordinate set to be paired with each of the remaining (receptor-ligand pairs) +:param make_vector_types: convert index types into one-hot encoded vector types +:param data_root: prefix for data files +:param recmolcache: precalculated molcache2 file for receptor (first molecule); if doesn’t exist, will look in data _root +:param ligmolcache: precalculated molcache2 file for ligand; if doesn’t exist, will look in data_root

    +
    +
    +static collateMolDataset(batch)
    +

    collate_fn for use in torch.utils.data.Dataloader when using the MolDataset. +Returns lengths, centers, coords, types, radii, labels all padded to fit maximum size of batch

    +
    + +
    + +
    +
    +molgrid.torch_bindings.make_grid_tensor(gridmaker, center, c)
    +

    Create appropriately sized pytorch tensor of grid densities. set_gpu_enabled can be used to control if result is located on the cpu or gpu

    +
    + +
    +
    +molgrid.torch_bindings.tensor_as_grid(t)
    +

    Return a Grid view of tensor t

    +
    +

    molgrid module classes

    The AtomTyper class

    +
    +
    +class molgrid.AtomTyper
    +

    Bases: Boost.Python.instance

    +

    Base class for all atom typers

    +

    Raises an exception +This class cannot be instantiated from Python

    +
    +

    The CartesianGrid class

    +
    +
    +class molgrid.CartesianGrid((object)arg1, (MGrid3f)arg2, (float3)arg3, (float)arg4) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    Wrapper around grid of type G that imposes Cartesian coordinates. +Includes center and resolution and supports (eventually) interpolation.

    +
    +

    /

    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::ManagedGrid<float, 3ul>,float3,float)

    +
    +
    +
    +
    +center((CartesianGrid)arg1) → float3 :
    +
    +
    C++ signature :

    float3 center(libmolgrid::CartesianGrid<libmolgrid::ManagedGrid<float, 3ul> > {lvalue})

    +
    +
    +
    + +
    +
    +grid((CartesianGrid)arg1) → MGrid3f :
    +
    +
    C++ signature :

    libmolgrid::ManagedGrid<float, 3ul> grid(libmolgrid::CartesianGrid<libmolgrid::ManagedGrid<float, 3ul> > {lvalue})

    +
    +
    +
    + +
    +
    +resolution((CartesianGrid)arg1) → float :
    +
    +
    C++ signature :

    float resolution(libmolgrid::CartesianGrid<libmolgrid::ManagedGrid<float, 3ul> > {lvalue})

    +
    +
    +
    + +
    +

    The CoordinateSet class

    +
    +
    +class molgrid.CoordinateSet((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    A collection of typed atomic coordinates

    +

    Types may be specified either as an index or a dense vector. +Typically, only one type formated will be initialized although +a vector one-hot encoding of an index type can be created.

    +
    +

    /

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (object)arg2 [, (AtomTyper)arg3]) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,OpenBabel::OBMol* [,libmolgrid::AtomTyper])

    +
    +
    +
    +

    __init__( (object)arg1, (Grid2f)arg2, (Grid1f)arg3, (Grid1f)arg4, (int)arg5) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 1ul, false>,unsigned int)

    +
    +
    +
    +

    __init__( (object)arg1, (Grid2fCUDA)arg2, (Grid1fCUDA)arg3, (Grid1fCUDA)arg4, (int)arg5) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 1ul, true>,unsigned int)

    +
    +
    +
    +

    __init__( (object)arg1, (Grid2f)arg2, (Grid2f)arg3, (Grid1f)arg4) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>)

    +
    +
    +
    +

    __init__( (object)arg1, (Grid2fCUDA)arg2, (Grid2fCUDA)arg3, (Grid1fCUDA)arg4) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>)

    +
    +
    +
    +

    __init__( (object)arg1, (CoordinateSet)rec, (CoordinateSet)lig [, (bool)unique_index_types=True]) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::CoordinateSet,libmolgrid::CoordinateSet [,bool=True])

    +
    +
    +
    +
    +
    +center((CoordinateSet)arg1) → float3 :
    +
    +
    C++ signature :

    float3 center(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +clone((CoordinateSet)arg1) → CoordinateSet :
    +
    +
    C++ signature :

    libmolgrid::CoordinateSet clone(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +property coords
    +
    + +
    +
    +copyTo((CoordinateSet)arg1, (Grid2f)arg2, (Grid1f)arg3, (Grid1f)arg4) → int :
    +

    copy into coord/type/radii grids

    +
    +
    +
    C++ signature :

    unsigned long copyTo(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 1ul, false>)

    +
    +
    +
    +
    +
    copyTo( (CoordinateSet)arg1, (Grid2fCUDA)arg2, (Grid1fCUDA)arg3, (Grid1fCUDA)arg4) -> int :

    copy into coord/type/radii grids

    +
    +
    C++ signature :

    unsigned long copyTo(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 1ul, true>)

    +
    +
    +
    +
    copyTo( (CoordinateSet)arg1, (Grid2f)arg2, (Grid2f)arg3, (Grid1f)arg4) -> int :

    copy into coord/type/radii grids

    +
    +
    C++ signature :

    unsigned long copyTo(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>)

    +
    +
    +
    +
    copyTo( (CoordinateSet)arg1, (Grid2fCUDA)arg2, (Grid2fCUDA)arg3, (Grid1fCUDA)arg4) -> int :

    copy into coord/type/radii grids

    +
    +
    C++ signature :

    unsigned long copyTo(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>)

    +
    +
    +
    +
    +
    + +
    +
    +has_indexed_types((CoordinateSet)arg1) → bool :
    +
    +
    C++ signature :

    bool has_indexed_types(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +has_vector_types((CoordinateSet)arg1) → bool :
    +
    +
    C++ signature :

    bool has_vector_types(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +make_vector_types((CoordinateSet)arg1[, (bool)include_dummy_type=False[, (list)type_radii=[]]]) → None :
    +
    +
    +

    convert index types to vector types in-place +@param include_dummy_type - if true will create an additional type at end (has zero radii if type radii are provided is true) +@param type_radii - if provided, convert radii array to be type indexed,

    +
    +

    /

    +
    +
    C++ signature :

    void make_vector_types(libmolgrid::CoordinateSet {lvalue} [,bool=False [,boost::python::list=[]]])

    +
    +
    +
    +

    make_vector_types( (CoordinateSet)arg1 [, (bool)include_dummy_type=False [, (FloatVec)type_radii=<molgrid.molgrid.FloatVec object at 0x7fd798cf9a50>]]) -> None :

    +
    +
    +

    convert index types to vector types in-place +@param include_dummy_type - if true will create an additional type at end (has zero radii if type radii are provided is true) +@param type_radii - if provided, convert radii array to be type indexed,

    +
    +

    /

    +
    +
    C++ signature :

    void make_vector_types(libmolgrid::CoordinateSet {lvalue} [,bool=False [,std::vector<float, std::allocator<float> >=<molgrid.molgrid.FloatVec object at 0x7fd798cf9a50>]])

    +
    +
    +
    +
    + +
    +
    +property max_type
    +
    + +
    +
    +num_types((CoordinateSet)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +property radii
    +
    + +
    +
    +size((CoordinateSet)arg1) → int :
    +
    +
    C++ signature :

    unsigned int size(libmolgrid::CoordinateSet {lvalue})

    +
    +
    +
    + +
    +
    +property src
    +
    + +
    +
    +sum_types((CoordinateSet)arg1, (Grid1f)arg2) → None :
    +

    sum types across atoms

    +
    +
    +
    C++ signature :

    void sum_types(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 1ul, false>)

    +
    +
    +
    +
    +
    sum_types( (CoordinateSet)arg1, (Grid1fCUDA)arg2) -> None :

    sum types across atoms

    +
    +
    C++ signature :

    void sum_types(libmolgrid::CoordinateSet,libmolgrid::Grid<float, 1ul, true>)

    +
    +
    +
    +
    +
    + +
    +
    +tocpu((CoordinateSet)arg1, (bool)arg2) → None :
    +

    set memory affinity to CPU

    +
    +
    C++ signature :

    void tocpu(libmolgrid::CoordinateSet {lvalue},bool)

    +
    +
    +
    + +
    +
    +togpu((CoordinateSet)arg1, (bool)arg2) → None :
    +

    set memory affinity to GPU

    +
    +
    C++ signature :

    void togpu(libmolgrid::CoordinateSet {lvalue},bool)

    +
    +
    +
    + +
    +
    +property type_index
    +
    + +
    +
    +property type_vector
    +
    + +
    +

    The ElementIndexTyper class

    +
    +
    +class molgrid.ElementIndexTyper((object)arg1) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +

    Calculate element types

    +

    There are quite a few elements, so should probably run this through +an organic chem atom mapper that reduces to number of types. +The type id is the atomic number. Any element with atomic number +greater than or equal to the specified max is assigned type zero.

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (int)arg2) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,int)

    +
    +
    +
    +
    +
    +get_atom_type_index((ElementIndexTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::ElementIndexTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((ElementIndexTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::ElementIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((ElementIndexTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::ElementIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((ElementIndexTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::ElementIndexTyper {lvalue})

    +
    +
    +
    + +
    +

    The Example class

    +
    +
    +class molgrid.Example((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    A single example represented by its typed coordinates and label(s)

    +
    +

    /

    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +
    +property coord_sets
    +
    + +
    +
    +property group
    +
    + +
    +
    +has_index_types((Example)arg1[, (int)start=0]) → bool :
    +

    uses index typing

    +
    +
    C++ signature :

    bool has_index_types(libmolgrid::Example {lvalue} [,unsigned int=0])

    +
    +
    +
    + +
    +
    +has_vector_types((Example)arg1[, (int)start=0]) → bool :
    +

    uses vector typing

    +
    +
    C++ signature :

    bool has_vector_types(libmolgrid::Example {lvalue} [,unsigned int=0])

    +
    +
    +
    + +
    +
    +property labels
    +
    + +
    +
    +merge_coordinates((Example)arg1[, (int)start=0[, (bool)unique_index_types=True]]) → CoordinateSet :
    +
    +
    +

    Combine all coordinate sets into one and return it. +All coordinate sets must have the same kind of typing. The result is a copy of the input coordinates.

    +
    +
    +
    param start
    +

    ignore coordinates sets prior to this index (default zero)

    +
    +
    param unique_indexed_types
    +

    if true, different coordinate sets will have unique, non-overlapping types

    +
    +
    +

    /

    +
    +
    C++ signature :

    libmolgrid::CoordinateSet merge_coordinates(libmolgrid::Example {lvalue} [,unsigned int=0 [,bool=True]])

    +
    +
    +
    +

    merge_coordinates( (Example)arg1, (Grid2f)coord, (Grid1f)type_index, (Grid1f)radius [, (int)start=0 [, (bool)unique_index_types=True]]) -> None :

    +
    +
    +

    Combine all coordinate sets into one. +All coordinate sets must have index typing

    +
    +
    +
    param coords
    +

    combined coordinates

    +
    +
    param type_index
    +

    combined types

    +
    +
    param radii
    +

    combined radii

    +
    +
    param start
    +

    ignore coordinates sets prior to this index (default zero)

    +
    +
    param unique_indexed_types
    +

    if true, different coordinate sets will have unique, non-overlapping types

    +
    +
    +

    /

    +
    +
    C++ signature :

    void merge_coordinates(libmolgrid::Example {lvalue},libmolgrid::Grid<float, 2ul, false> {lvalue},libmolgrid::Grid<float, 1ul, false> {lvalue},libmolgrid::Grid<float, 1ul, false> {lvalue} [,unsigned int=0 [,bool=True]])

    +
    +
    +
    +

    merge_coordinates( (Example)arg1, (Grid2f)coord, (Grid2f)type_vector, (Grid1f)radius [, (int)start=0 [, (bool)unique_index_types=True]]) -> None :

    +
    +
    +

    Combine all coordinate sets into one. +All coordinate sets must have vector typing

    +
    +
    +
    param coords
    +

    combined coordinates

    +
    +
    param type_index
    +

    combined types

    +
    +
    param radii
    +

    combined radii

    +
    +
    param start
    +

    ignore coordinates sets prior to this index (default zero)

    +
    +
    param unique_indexed_types
    +

    if true, different coordinate sets will have unique, non-overlapping types

    +
    +
    +

    /

    +
    +
    C++ signature :

    void merge_coordinates(libmolgrid::Example {lvalue},libmolgrid::Grid<float, 2ul, false> {lvalue},libmolgrid::Grid<float, 2ul, false> {lvalue},libmolgrid::Grid<float, 1ul, false> {lvalue} [,unsigned int=0 [,bool=True]])

    +
    +
    +
    +
    + +
    +
    +num_coordinates((Example)arg1) → int :
    +
    +
    C++ signature :

    unsigned long num_coordinates(libmolgrid::Example {lvalue})

    +
    +
    +
    + +
    +
    +num_types((Example)arg1[, (bool)unique_index_type=True]) → int :
    +
    +
    C++ signature :

    unsigned long num_types(libmolgrid::Example {lvalue} [,bool=True])

    +
    +
    +
    + +
    +
    +property seqcont
    +
    + +
    +
    +sum_types((Example)arg1, (Grid1fCUDA)sum[, (bool)unique_types=True]) → None :
    +

    sum types across atoms in coordinate sets

    +
    +
    +
    C++ signature :

    void sum_types(libmolgrid::Example,libmolgrid::Grid<float, 1ul, true> [,bool=True])

    +
    +
    +
    +
    +
    sum_types( (Example)arg1, (Grid1f)sum [, (bool)unique_types=True]) -> None :

    sum types across atoms in coordinate sets

    +
    +
    C++ signature :

    void sum_types(libmolgrid::Example,libmolgrid::Grid<float, 1ul, false> [,bool=True])

    +
    +
    +
    +
    +
    + +
    +
    +tocpu((Example)arg1) → None :
    +

    set memory affinity to CPU

    +
    +
    C++ signature :

    void tocpu(libmolgrid::Example {lvalue})

    +
    +
    +
    + +
    +
    +togpu((Example)arg1) → None :
    +

    set memory affinity to GPU

    +
    +
    C++ signature :

    void togpu(libmolgrid::Example {lvalue})

    +
    +
    +
    + +
    +

    The ExampleProvider class

    +
    +
    +class molgrid.ExampleProvider((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    Given a file of examples, provide Example classes one at a time +This contains an ExampleRefProvider, which can be configured using a +single settings object if so desired, and an example extractor. +Note that cache_structs is true by default which will load the entirety +of the dataset into memory.

    +

    An example files contains a single example on each line where an example +consists of some number of numerical labels (num_labels, will be auto-detected +if not specified) followed by file paths to molecular data, all space separated.

    +
    +

    /

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +
    +
    object __init__(tuple args, dict kwds) :

    Construct an ExampleProvider using an ExampleSettings object and the desired AtomTypers for each molecule. Alternatively, specify individual settings using keyword arguments, where the keys correspond to properties of the ExampleProviderSettings class (please see that class for complete documentation of available settings).

    +
    +
    C++ signature :

    object __init__(tuple args, dict kwds)

    +
    +
    +
    +
    +
    +
    +get_large_epoch_num((ExampleProvider)arg1) → int :
    +

    Return large epoch number, where an epoch means every example has been seen at LEAST once.

    +
    +
    C++ signature :

    unsigned long get_large_epoch_num(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +get_small_epoch_num((ExampleProvider)arg1) → int :
    +

    Return small epoch number, where an epoch means every example has been seen at MOST once.

    +
    +
    C++ signature :

    unsigned long get_small_epoch_num(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +get_type_names((ExampleProvider)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +large_epoch_size((ExampleProvider)arg1) → int :
    +

    Return size of large epoch

    +
    +
    C++ signature :

    unsigned long large_epoch_size(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +next((ExampleProvider)arg1) → Example :
    +
    +
    C++ signature :

    libmolgrid::Example next(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +next_batch((ExampleProvider)arg1[, (int)batch_size=0]) → ExampleVec :
    +
    +
    C++ signature :

    std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> > next_batch(libmolgrid::ExampleProvider {lvalue} [,unsigned int=0])

    +
    +
    +
    + +
    +
    +num_labels((ExampleProvider)arg1) → int :
    +
    +
    C++ signature :

    unsigned long num_labels(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +num_types((ExampleProvider)arg1) → int :
    +
    +
    C++ signature :

    unsigned long num_types(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +populate((ExampleProvider)arg1, (str)file_name[, (int)num_labels=-1]) → None :
    +
    +
    +
    C++ signature :

    void populate(libmolgrid::ExampleProvider {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,int=-1])

    +
    +
    +
    +

    populate( (ExampleProvider)arg1, (list)file_names [, (int)num_labels=-1]) -> None :

    +
    +
    +
    C++ signature :

    void populate(libmolgrid::ExampleProvider {lvalue},boost::python::list [,int=-1])

    +
    +
    +
    +
    + +
    +
    +reset((ExampleProvider)arg1) → None :
    +

    Reset iterator to beginning

    +
    +
    C++ signature :

    void reset(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +settings((ExampleProvider)arg1) → ExampleProviderSettings :
    +
    +
    C++ signature :

    libmolgrid::ExampleProviderSettings settings(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +size((ExampleProvider)arg1) → int :
    +
    +
    C++ signature :

    unsigned long size(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +
    +small_epoch_size((ExampleProvider)arg1) → int :
    +

    Return size of small epoch

    +
    +
    C++ signature :

    unsigned long small_epoch_size(libmolgrid::ExampleProvider {lvalue})

    +
    +
    +
    + +
    +

    The ExampleProviderSettings class

    +
    +
    +class molgrid.ExampleProviderSettings((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +
    +property add_hydrogens
    +

    protonate read in molecule using openbabel

    +
    + +
    +
    +property balanced
    +

    provide equal number of positive and negative examples as determined by label

    +
    + +
    +
    +property cache_structs
    +

    retain coordinates in memory for faster training

    +
    + +
    +
    +property data_root
    +

    prefix for data files

    +
    + +
    +
    +property default_batch_size
    +

    default batch size

    +
    + +
    +
    +property duplicate_first
    +

    clone the first coordinate set to be paired with each of the remaining (receptor-ligand pairs)

    +
    + +
    +
    +property group_batch_size
    +

    slice time series (groups) by batches of this size

    +
    + +
    +
    +property iteration_scheme
    +

    how to iterate over examples; note that the last batch may get padded with example from the next epoch

    +
    + +
    +
    +property labelpos
    +

    position of binary label

    +
    + +
    +
    +property ligmolcache
    +

    precalculated molcache2 file for ligand; if doesn’t exist, will look in data_root

    +
    + +
    +
    +property make_vector_types
    +

    convert index types into one-hot encoded vector types

    +
    + +
    +
    +property max_group_size
    +

    maximum group size, all groups are padded out to this size; example file must contain group number in first column

    +
    + +
    +
    +property num_copies
    +

    number of times to repeatedly produce an example

    +
    + +
    +
    +property recmolcache
    +

    precalculated molcache2 file for receptor (first molecule); if doesn’t exist, will look in data _root

    +
    + +
    +
    +property shuffle
    +

    randomize order of examples

    +
    + +
    +
    +property stratify_abs
    +

    stratify based on absolute value, for cases where negative has special meaning (e.g., hinge loss indicator)

    +
    + +
    +
    +property stratify_max
    +

    maximum range for value stratification

    +
    + +
    +
    +property stratify_min
    +

    minimum range for value stratification

    +
    + +
    +
    +property stratify_pos
    +

    position of label for numerical stratification

    +
    + +
    +
    +property stratify_receptor
    +

    sample uniformly across receptors (first molecule)

    +
    + +
    +
    +property stratify_step
    +

    step size for value stratification, together with min and max determines number of bins

    +
    + +
    +

    The ExampleVec class

    +
    +
    +class molgrid.ExampleVec((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (list)arg2) -> object :

    +
    +
    +
    C++ signature :

    void* __init__(boost::python::api::object,boost::python::list)

    +
    +
    +
    +
    +
    +append((ExampleVec)arg1, (object)arg2) → None :
    +
    +
    C++ signature :

    void append(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> > {lvalue},boost::python::api::object)

    +
    +
    +
    + +
    +
    +extend((ExampleVec)arg1, (object)arg2) → None :
    +
    +
    C++ signature :

    void extend(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> > {lvalue},boost::python::api::object)

    +
    +
    +
    + +
    +
    +extract_label((ExampleVec)arg1, (int)arg2, (Grid1f)arg3) → None :
    +
    +
    +

    Extract a specific label from a vector of examples, as returned by ExampleProvider.next_batch.

    +
    +
    +
    param examples
    +

    vector of examples

    +
    +
    param labelpos
    +

    position of label

    +
    +
    param out
    +

    2D grid (NxL)

    +
    +
    +

    /

    +
    +
    C++ signature :

    void extract_label(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,int,libmolgrid::Grid<float, 1ul, false>)

    +
    +
    +
    +

    extract_label( (ExampleVec)arg1, (int)arg2, (Grid1fCUDA)arg3) -> None :

    +
    +
    +

    Extract a specific label from a vector of examples, as returned by ExampleProvider.next_batch.

    +
    +
    +
    param examples
    +

    vector of examples

    +
    +
    param labelpos
    +

    position of label

    +
    +
    param out
    +

    2D grid (NxL)

    +
    +
    +

    /

    +
    +
    C++ signature :

    void extract_label(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,int,libmolgrid::Grid<float, 1ul, true>)

    +
    +
    +
    +
    + +
    +
    +extract_labels((ExampleVec)arg1, (Grid2f)arg2) → None :
    +
    +
    +

    Extract labels from a vector of examples, as returned by ExampleProvider.next_batch.

    +
    +
    +
    param examples
    +

    vector of examples

    +
    +
    param grid
    +

    2D grid (NxL)

    +
    +
    +

    /

    +
    +
    C++ signature :

    void extract_labels(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    extract_labels( (ExampleVec)arg1, (Grid2fCUDA)arg2) -> None :

    +
    +
    +

    Extract labels from a vector of examples, as returned by ExampleProvider.next_batch.

    +
    +
    +
    param examples
    +

    vector of examples

    +
    +
    param grid
    +

    2D grid (NxL)

    +
    +
    +

    /

    +
    +
    C++ signature :

    void extract_labels(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +
    + +
    +
    +sum_types((ExampleVec)arg1, (Grid2fCUDA)sum[, (bool)unique_types=True]) → None :
    +
    +
    +
    C++ signature :

    void sum_types(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 2ul, true> [,bool=True])

    +
    +
    +
    +

    sum_types( (ExampleVec)arg1, (Grid2f)sum [, (bool)unique_types=True]) -> None :

    +
    +
    +
    C++ signature :

    void sum_types(std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 2ul, false> [,bool=True])

    +
    +
    +
    +
    + +
    +

    The FileAtomMapper class

    +
    +
    +class molgrid.FileAtomMapper((object)arg1, (str)arg2, (StringVec)arg3) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    Atom mappers ************ +Map atom types based on provided file.

    +

    Each line for the provided file specifies a single type. +Types are specified using type names. +This class must be provided the type names properly indexed (should match get_type_names).

    +
    +

    /

    +
    +
    C++ signature :

    void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >)

    +
    +
    +
    +
    +get_new_type((FileAtomMapper)arg1, (int)arg2) → int :
    +
    +
    C++ signature :

    int get_new_type(libmolgrid::FileAtomMapper {lvalue},unsigned int)

    +
    +
    +
    + +
    +
    +get_type_names((FileAtomMapper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::FileAtomMapper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((FileAtomMapper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::FileAtomMapper {lvalue})

    +
    +
    +
    + +
    +

    The FileMappedElementTyper class

    +
    +
    +class molgrid.FileMappedElementTyper((object)arg1, (str)fname[, (int)maxe=84]) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +
    +
    C++ signature :

    void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned int=84])

    +
    +
    +
    +
    +get_atom_type_index((FileMappedElementTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::FileMappedElementTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((FileMappedElementTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::FileMappedElementTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((FileMappedElementTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::FileMappedElementTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((FileMappedElementTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::FileMappedElementTyper {lvalue})

    +
    +
    +
    + +
    +

    The FileMappedGninaTyper class

    +
    +
    +class molgrid.FileMappedGninaTyper((object)arg1, (str)fname[, (bool)use_covalent_radius=False]) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +
    +
    C++ signature :

    void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

    +
    +
    +
    +
    +get_atom_type_index((FileMappedGninaTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::FileMappedGninaTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((FileMappedGninaTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::FileMappedGninaTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((FileMappedGninaTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::FileMappedGninaTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((FileMappedGninaTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::FileMappedGninaTyper {lvalue})

    +
    +
    +
    + +
    +

    The GninaIndexTyper class

    +
    +
    +class molgrid.GninaIndexTyper((object)arg1) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +

    Atom typers ************ +Calculate gnina types

    +

    These are variants of AutoDock4 types.

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (bool)arg2) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,bool)

    +
    +
    +
    +
    +
    +get_atom_type_index((GninaIndexTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::GninaIndexTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((GninaIndexTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::GninaIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((GninaIndexTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::GninaIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((GninaIndexTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::GninaIndexTyper {lvalue})

    +
    +
    +
    + +
    +

    The GninaVectorTyper class

    +
    +
    +class molgrid.GninaVectorTyper((object)arg1) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +

    Decompose gnina types into elements and properties. Result is boolean.

    +

    Hydrophobic, Aromatic, Donor, Acceptor

    +

    These are variants of AutoDock4 types.

    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +
    +get_atom_type_vector((GninaVectorTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<boost::python::list, float> get_atom_type_vector(libmolgrid::GninaVectorTyper,OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((GninaVectorTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::GninaVectorTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((GninaVectorTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::GninaVectorTyper {lvalue})

    +
    +
    +
    + +
    +

    The GridMaker class

    +
    +
    +class molgrid.GridMaker((object)arg1[, (float)resolution=0.5[, (float)dimension=23.5[, (bool)binary=False[, (bool)radius_type_indexed=False[, (float)radius_scale=1.0[, (float)gaussian_radius_multiple=1.0]]]]]]) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    GridMaker +Populates a grid with atom density values that correspond to atoms in a +CoordinateSet and accumulates atomic gradients from the grid gradients. +It stores state about universal grid settings. In functions that map from +atomic coordinates to grids and vice versa (e.g. forward and backward), it +must be passed the grid_center (which may have changed due to +transformations performed directly on the atom coordinates externally to +this class)

    +
    +

    /

    +
    +
    C++ signature :

    void __init__(_object* [,float=0.5 [,float=23.5 [,bool=False [,bool=False [,float=1.0 [,float=1.0]]]]]])

    +
    +
    +
    +
    +backward((GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4f)arg4, (Grid2f)arg5, (Grid2f)arg6) → None :
    +
    +
    +

    Generate atom and type gradients from grid gradients. (CPU) +Must provide atom coordinates that defined the original grid in forward +Vector types are required.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    only set if input has type vectors

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4f)arg4, (Grid2f)arg5) -> None :

    +
    +
    +

    Generate atom gradients from grid gradients. (CPU) +Must provide atom coordinates that defined the original grid in forward +Index types are required

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4fCUDA)arg4, (Grid2fCUDA)arg5, (Grid2fCUDA)arg6) -> None :

    +
    +
    +

    Generate atom and type gradients from grid gradients. (GPU) +Must provide atom coordinates that defined the original grid in forward +Vector types are required.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    only set if input has type vectors

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4fCUDA)arg4, (Grid2fCUDA)arg5) -> None :

    +
    +
    +

    Generate atom gradients from grid gradients. (GPU) +Must provide atom coordinates that defined the original grid in forward +Index types are required.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param diff
    +

    a 4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (Grid2f)arg3, (Grid1f)arg4, (Grid1f)arg5, (Grid4f)arg6, (Grid2f)arg7) -> None :

    +
    +
    +

    Generate atom gradients from grid gradients. (CPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    indices (N integers stored as floats)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (Grid2fCUDA)arg3, (Grid1fCUDA)arg4, (Grid1fCUDA)arg5, (Grid4fCUDA)arg6, (Grid2fCUDA)arg7) -> None :

    +
    +
    +

    Generate atom gradients from grid gradients. (GPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    indices (N integers stored as floats)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (Grid2f)arg3, (Grid2f)arg4, (Grid1f)arg5, (Grid4f)arg6, (Grid2f)arg7, (Grid2f)arg8) -> None :

    +
    +
    +

    Generate atom and type gradients from grid gradients. (CPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    vectors (NxT)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward( (GridMaker)arg1, (float3)arg2, (Grid2fCUDA)arg3, (Grid2fCUDA)arg4, (Grid1fCUDA)arg5, (Grid4fCUDA)arg6, (Grid2fCUDA)arg7, (Grid2fCUDA)arg8) -> None :

    +
    +
    +

    Generate atom gradients from grid gradients. (GPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    vectors (NxT)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +
    + +
    +
    +backward_gradients((GridMaker)arg1, (float3)arg2, (Grid2f)arg3, (Grid2f)arg4, (Grid1f)arg5, (Grid4f)arg6, (Grid2f)arg7, (Grid2f)arg8, (Grid4f)arg9, (Grid2f)arg10, (Grid2f)arg11) → None :
    +
    +
    +

    Generate gradients of atom/type gradients. (CPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward +and grid gradients from backward.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    vectors (NxT)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    param diffdiff
    +

    a 4D grid of gradients of gradients

    +
    +
    param atom_diffdiff
    +

    vector quantities for each atom

    +
    +
    param type_diffdiff
    +

    vector quantities for each atom*

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward_gradients(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward_gradients( (GridMaker)arg1, (float3)arg2, (Grid2fCUDA)arg3, (Grid2fCUDA)arg4, (Grid1fCUDA)arg5, (Grid4fCUDA)arg6, (Grid2fCUDA)arg7, (Grid2fCUDA)arg8, (Grid4fCUDA)arg9, (Grid2fCUDA)arg10, (Grid2fCUDA)arg11) -> None :

    +
    +
    +

    Generate gradients of atom/type gradients. (GPU) +Must provide atom coordinates, types, and radii that defined the original grid in forward +and grid gradients from backward.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param type
    +

    vectors (NxT)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    param diffdiff
    +

    a 4D grid of gradients of gradients

    +
    +
    param atom_diffdiff
    +

    vector quantities for each atom

    +
    +
    param type_diffdiff
    +

    vector quantities for each atom*

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward_gradients(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +

    backward_gradients( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4f)arg4, (Grid2f)arg5, (Grid2f)arg6, (Grid4f)arg7, (Grid2f)arg8, (Grid2f)arg9) -> None :

    +
    +
    +

    Generate gradients of atom/type gradients. (CPU) +Must provide CoordinateSet that defined the original grid in forward +and grid gradients from backward.

    +
    +
    +
    param in
    +

    coordinate set

    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    param diffdiff
    +

    a 4D grid of gradients of gradients

    +
    +
    param atom_diffdiff
    +

    vector quantities for each atom

    +
    +
    param type_diffdiff
    +

    vector quantities for each atom*

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward_gradients(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 4ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>)

    +
    +
    +
    +

    backward_gradients( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4fCUDA)arg4, (Grid2fCUDA)arg5, (Grid2fCUDA)arg6, (Grid4fCUDA)arg7, (Grid2fCUDA)arg8, (Grid2fCUDA)arg9) -> None :

    +
    +
    +

    Generate gradients of atom/type gradients. (GPU) +Must provide CoordinateSet that defined the original grid in forward +and grid gradients from backward.

    +
    +
    +
    param in
    +

    coordinate set

    +
    +
    param a
    +

    4D grid of gradients

    +
    +
    param atomic_gradients
    +

    vector quantities for each atom

    +
    +
    param type_gradients
    +

    vector quantities for each atom

    +
    +
    param diffdiff
    +

    a 4D grid of gradients of gradients

    +
    +
    param atom_diffdiff
    +

    vector quantities for each atom

    +
    +
    param type_diffdiff
    +

    vector quantities for each atom

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward_gradients(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 4ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>)

    +
    +
    +
    +
    + +
    +
    +forward((GridMaker)arg1, (Example)example, (Grid4f)grid[, (float)random_translation=0.0[, (bool)random_rotation=False]]) → None :
    +
    +
    +

    Generate CPU grid tensor from an example. +Coordinates may be optionally translated/rotated. Do not use this function +if it is desirable to retain the transformation used (e.g., when backpropagating). +The center of the last coordinate set before transformation +will be used as the grid center.

    +
    +
    +
    param in
    +

    example

    +
    +
    param out
    +

    a 4D grid

    +
    +
    param random_translation
    +

    maximum amount to randomly translate each coordinate (+/-)

    +
    +
    param random_rotation
    +

    whether or not to randomly rotate

    +
    +
    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Example,libmolgrid::Grid<float, 4ul, false> [,float=0.0 [,bool=False]])

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Example)example, (Grid4fCUDA)grid [, (float)random_translation=0.0 [, (bool)random_rotation=False]]) -> None :

    +
    +
    +

    Generate GPU grid tensor from an example. +Coordinates may be optionally translated/rotated. Do not use this function +if it is desirable to retain the transformation used (e.g., when backpropagating). +The center of the last coordinate set before transformation +will be used as the grid center.

    +
    +
    +
    param in
    +

    example

    +
    +
    param out
    +

    a 4D grid

    +
    +
    param random_translation
    +

    maximum amount to randomly translate each coordinate (+/-)

    +
    +
    param random_rotation
    +

    whether or not to randomly rotate

    +
    +
    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Example,libmolgrid::Grid<float, 4ul, true> [,float=0.0 [,bool=False]])

    +
    +
    +
    +

    forward( (GridMaker)arg1, (ExampleVec)examplevec, (Grid5f)grid [, (float)random_translation=0.0 [, (bool)random_rotation=False]]) -> None :

    +
    +
    +

    Generate grid tensor from a vector of examples, as provided by ExampleProvider.next_batch. +Coordinates may be optionally translated/rotated. Do not use this function +if it is desirable to retain the transformation used (e.g., when backpropagating). +The center of the last coordinate set before transformation +will be used as the grid center.

    +
    +
    +
    param example
    +

    +
    param a
    +

    4D grid

    +
    +
    param maximum
    +

    amount to randomly translate each coordinate (+/-)

    +
    +
    param whether
    +

    or not to randomly rotate

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 5ul, false> [,float=0.0 [,bool=False]])

    +
    +
    +
    +

    forward( (GridMaker)arg1, (ExampleVec)examples, (Grid5fCUDA)grid [, (float)random_translation=0.0 [, (bool)random_rotation=False]]) -> None :

    +
    +
    +

    Generate grid tensor from a vector of examples, as provided by ExampleProvider.next_batch. +Coordinates may be optionally translated/rotated. Do not use this function +if it is desirable to retain the transformation used (e.g., when backpropagating). +The center of the last coordinate set before transformation +will be used as the grid center.

    +
    +
    +
    param example
    +

    +
    param a
    +

    4D grid

    +
    +
    param maximum
    +

    amount to randomly translate each coordinate (+/-)

    +
    +
    param whether
    +

    or not to randomly rotate

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},std::vector<libmolgrid::Example, std::allocator<libmolgrid::Example> >,libmolgrid::Grid<float, 5ul, true> [,float=0.0 [,bool=False]])

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4f)arg4) -> None :

    +
    +
    +

    Generate grid tensor from atomic data. Grid (CPU) must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, false>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (CoordinateSet)arg3, (Grid4fCUDA)arg4) -> None :

    +
    +
    +

    Generate grid tensor from atomic data. Grid (GPU) must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinate
    +

    set

    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::CoordinateSet,libmolgrid::Grid<float, 4ul, true>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Example)arg2, (Transform)arg3, (Grid4f)arg4) -> None :

    +
    +
    +

    Generate grid tensor from an example while applying a transformation. +The center specified in the transform will be used as the grid center.

    +
    +
    +
    param example
    +

    +
    param transformation
    +

    to apply

    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Example,libmolgrid::Transform,libmolgrid::Grid<float, 4ul, false>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Example)arg2, (Transform)arg3, (Grid4fCUDA)arg4) -> None :

    +
    +
    +

    Generate grid tensor from an example while applying a transformation. +The center specified in the transform will be used as the grid center.

    +
    +
    +
    param example
    +

    +
    param transformation
    +

    to apply

    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Example,libmolgrid::Transform,libmolgrid::Grid<float, 4ul, true>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (Grid2f)arg3, (Grid1f)arg4, (Grid1f)arg5, (Grid4f)arg6) -> None :

    +
    +
    +

    Generate grid tensor from CPU atomic data. Grid must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param indices
    +

    (N integers stored as floats)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 4ul, false> {lvalue})

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (Grid2fCUDA)arg3, (Grid1fCUDA)arg4, (Grid1fCUDA)arg5, (Grid4fCUDA)arg6) -> None :

    +
    +
    +

    Generate grid tensor from GPU atomic data. Grid must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param indices
    +

    (N integers stored as floats)

    +
    +
    param radii
    +
      +
    1. +
    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 4ul, true> {lvalue})

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (Grid2f)arg3, (Grid2f)arg4, (Grid1f)arg5, (Grid4f)arg6) -> None :

    +
    +
    +

    Generate grid tensor from CPU atomic data. Grid must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param vectors
    +

    (NxT)

    +
    +
    param radii
    +
      +

    1. or (T)

      2. +
    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 1ul, false>,libmolgrid::Grid<float, 4ul, false>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (float3)arg2, (Grid2fCUDA)arg3, (Grid2fCUDA)arg4, (Grid1fCUDA)arg5, (Grid4fCUDA)arg6) -> None :

    +
    +
    +

    Generate grid tensor from GPU atomic data. Grid must be properly sized.

    +
    +
    +
    param center
    +

    of grid

    +
    +
    param coordinates
    +

    (Nx3)

    +
    +
    param vector
    +

    indices (NxT)

    +
    +
    param radii
    +
      +

    1. or (T) depending on if radii_type_indexed is set

      2. +
    +
    +
    param a
    +

    4D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},float3,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 1ul, true>,libmolgrid::Grid<float, 4ul, true>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Grid2f)arg2, (Grid3f)arg3, (Grid2f)arg4, (Grid2f)arg5, (Grid5f)arg6) -> None :

    +
    +
    +

    Generate grid tensors from batched atomic data. Grid must be properly sized.

    +
    +
    +
    param centers
    +

    of grid (Bx3)

    +
    +
    param coordinates
    +

    (BxNx3)

    +
    +
    param type
    +

    vectors (BxNxT) or type indices (BxN)

    +
    +
    param radii
    +

    (BxN) or (BxT)

    +
    +
    param a
    +

    5D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 3ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 5ul, false>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Grid2fCUDA)arg2, (Grid3fCUDA)arg3, (Grid2fCUDA)arg4, (Grid2fCUDA)arg5, (Grid5fCUDA)arg6) -> None :

    +
    +
    +

    Generate grid tensors from batched atomic data. Grid must be properly sized.

    +
    +
    +
    param centers
    +

    of grid (Bx3)

    +
    +
    param coordinates
    +

    (BxNx3)

    +
    +
    param type
    +

    vectors (BxNxT) or type indices (BxN)

    +
    +
    param radii
    +

    (BxN) or (BxT)

    +
    +
    param a
    +

    5D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 3ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 5ul, true>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Grid2f)arg2, (Grid3f)arg3, (Grid3f)arg4, (Grid2f)arg5, (Grid5f)arg6) -> None :

    +
    +
    +

    Generate grid tensors from batched atomic data. Grid must be properly sized.

    +
    +
    +
    param centers
    +

    of grid (Bx3)

    +
    +
    param coordinates
    +

    (BxNx3)

    +
    +
    param type
    +

    vectors (BxNxT) or type indices (BxN)

    +
    +
    param radii
    +

    (BxN) or (BxT)

    +
    +
    param a
    +

    5D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 3ul, false>,libmolgrid::Grid<float, 3ul, false>,libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 5ul, false>)

    +
    +
    +
    +

    forward( (GridMaker)arg1, (Grid2fCUDA)arg2, (Grid3fCUDA)arg3, (Grid3fCUDA)arg4, (Grid2fCUDA)arg5, (Grid5fCUDA)arg6) -> None :

    +
    +
    +

    Generate grid tensors from batched atomic data. Grid must be properly sized.

    +
    +
    +
    param centers
    +

    of grid (Bx3)

    +
    +
    param coordinates
    +

    (BxNx3)

    +
    +
    param type
    +

    vectors (BxNxT) or type indices (BxN)

    +
    +
    param radii
    +

    (BxN) or (BxT)

    +
    +
    param a
    +

    5D grid

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::GridMaker {lvalue},libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 3ul, true>,libmolgrid::Grid<float, 3ul, true>,libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 5ul, true>)

    +
    +
    +
    +
    + +
    +
    +get_binary((GridMaker)arg1) → bool :
    +
    +
    C++ signature :

    bool get_binary(libmolgrid::GridMaker {lvalue})

    +
    +
    +
    + +
    +
    +get_dimension((GridMaker)arg1) → float :
    +
    +
    C++ signature :

    float get_dimension(libmolgrid::GridMaker {lvalue})

    +
    +
    +
    + +
    +
    +get_radii_type_indexed((GridMaker)arg1) → bool :
    +
    +
    C++ signature :

    bool get_radii_type_indexed(libmolgrid::GridMaker {lvalue})

    +
    +
    +
    + +
    +
    +get_resolution((GridMaker)arg1) → float :
    +
    +
    C++ signature :

    float get_resolution(libmolgrid::GridMaker {lvalue})

    +
    +
    +
    + +
    +
    +grid_dimensions((GridMaker)arg1, (int)arg2) → tuple :
    +
    +
    C++ signature :

    boost::python::tuple grid_dimensions(libmolgrid::GridMaker {lvalue},int)

    +
    +
    +
    + +
    +
    +make_ndarray(center, c)
    +

    Create appropriately sized numpy array of grid densities.

    +
    + +
    +
    +make_tensor(center, c)
    +

    Create appropriately sized pytorch tensor of grid densities. set_gpu_enabled can be used to control if result is located on the cpu or gpu

    +
    + +
    +
    +set_binary((GridMaker)arg1, (bool)arg2) → None :
    +
    +
    C++ signature :

    void set_binary(libmolgrid::GridMaker {lvalue},bool)

    +
    +
    +
    + +
    +
    +set_dimension((GridMaker)arg1, (float)arg2) → None :
    +
    +
    C++ signature :

    void set_dimension(libmolgrid::GridMaker {lvalue},float)

    +
    +
    +
    + +
    +
    +set_radii_type_indexed((GridMaker)arg1, (bool)arg2) → None :
    +
    +
    C++ signature :

    void set_radii_type_indexed(libmolgrid::GridMaker {lvalue},bool)

    +
    +
    +
    + +
    +
    +set_resolution((GridMaker)arg1, (float)arg2) → None :
    +
    +
    C++ signature :

    void set_resolution(libmolgrid::GridMaker {lvalue},float)

    +
    +
    +
    + +
    +
    +spatial_grid_dimensions((GridMaker)arg1) → tuple :
    +
    +
    C++ signature :

    boost::python::tuple spatial_grid_dimensions(libmolgrid::GridMaker {lvalue})

    +
    +
    +
    + +
    +
    +tonumpy()
    +

    Return a numpy array copy of grid g

    +
    + +
    +

    The NullIndexTyper class

    +
    +
    +class molgrid.NullIndexTyper((object)arg1) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +

    Always return an invalid type

    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +
    +get_atom_type_index((NullIndexTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::NullIndexTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((NullIndexTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::NullIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((NullIndexTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::NullIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((NullIndexTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::NullIndexTyper {lvalue})

    +
    +
    +
    + +
    +

    The PythonCallbackIndexTyper class

    +
    +
    +class molgrid.PythonCallbackIndexTyper((object)arg1, (object)func, (int)num_types[, (list)names=[]]) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +
    +
    C++ signature :

    void __init__(_object*,boost::python::api::object,unsigned int [,boost::python::list=[]])

    +
    +
    +
    +
    +get_atom_type_index((PythonCallbackIndexTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(PythonCallbackIndexTyper {lvalue},boost::python::api::object)

    +
    +
    +
    + +
    +
    +get_type_names((PythonCallbackIndexTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(PythonCallbackIndexTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((PythonCallbackIndexTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(PythonCallbackIndexTyper {lvalue})

    +
    +
    +
    + +
    +

    The PythonCallbackVectorTyper class

    +
    +
    +class molgrid.PythonCallbackVectorTyper((object)arg1, (object)func, (int)num_types[, (list)names=[]]) → None :
    +

    Bases: molgrid.molgrid.AtomTyper

    +
    +
    C++ signature :

    void __init__(_object*,boost::python::api::object,unsigned int [,boost::python::list=[]])

    +
    +
    +
    +
    +get_atom_type_vector((PythonCallbackVectorTyper)arg1, (object)arg2) → tuple :
    +
    +
    C++ signature :

    boost::python::tuple get_atom_type_vector(PythonCallbackVectorTyper {lvalue},boost::python::api::object)

    +
    +
    +
    + +
    +
    +get_type_names((PythonCallbackVectorTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(PythonCallbackVectorTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((PythonCallbackVectorTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(PythonCallbackVectorTyper {lvalue})

    +
    +
    +
    + +
    +

    The Quaternion class

    +
    +
    +class molgrid.Quaternion((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    A CUDA friendly quaternion class. Single precision only +for maximum CUDA performance.

    +
    +

    /

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (float)arg2, (float)arg3, (float)arg4, (float)arg5) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,float,float,float,float)

    +
    +
    +
    +
    +
    +R_component_1((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float R_component_1(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +R_component_2((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float R_component_2(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +R_component_3((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float R_component_3(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +R_component_4((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float R_component_4(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +conj((Quaternion)arg1) → Quaternion :
    +
    +
    C++ signature :

    libmolgrid::Quaternion conj(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +inverse((Quaternion)arg1) → Quaternion :
    +
    +
    C++ signature :

    libmolgrid::Quaternion inverse(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +norm((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float norm(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +real((Quaternion)arg1) → float :
    +
    +
    C++ signature :

    float real(libmolgrid::Quaternion {lvalue})

    +
    +
    +
    + +
    +
    +rotate((Quaternion)arg1, (float)x, (float)y, (float)z) → float3 :
    +
    +
    C++ signature :

    float3 rotate(libmolgrid::Quaternion {lvalue},float,float,float)

    +
    +
    +
    + +
    +
    +transform((Quaternion)arg1, (float)arg2, (float)arg3, (float)arg4, (float3)arg5, (float3)arg6) → float3 :
    +
    +
    C++ signature :

    float3 transform(libmolgrid::Quaternion {lvalue},float,float,float,float3,float3)

    +
    +
    +
    + +
    +

    The SubsetAtomMapper class

    +
    +
    +class molgrid.SubsetAtomMapper((object)arg1, (object)arg2, (bool)arg3) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    Map atom types onto a provided subset.

    +
    +

    /

    +
    +
    +
    C++ signature :

    void __init__(_object*,std::vector<int, std::allocator<int> >,bool)

    +
    +
    +
    +

    __init__( (object)arg1, (object)arg2, (bool)arg3) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,std::vector<std::vector<int, std::allocator<int> >, std::allocator<std::vector<int, std::allocator<int> > > >,bool)

    +
    +
    +
    +

    __init__( (object)arg1, (object)arg2, (bool)arg3, (StringVec)arg4) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,std::vector<int, std::allocator<int> > {lvalue},bool,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >)

    +
    +
    +
    +

    __init__( (object)arg1, (object)arg2, (bool)arg3, (StringVec)arg4) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,std::vector<std::vector<int, std::allocator<int> >, std::allocator<std::vector<int, std::allocator<int> > > > {lvalue},bool,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >)

    +
    +
    +
    +

    __init__( (object)arg1, (list)map [, (bool)catchall=True [, (StringVec)old_names=<molgrid.molgrid.StringVec object at 0x7fd798cf9ac0>]]) -> object :

    +
    +
    +
    C++ signature :

    void* __init__(boost::python::api::object,boost::python::list [,bool=True [,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >=<molgrid.molgrid.StringVec object at 0x7fd798cf9ac0>]])

    +
    +
    +
    +
    +
    +get_new_type((SubsetAtomMapper)arg1, (int)arg2) → int :
    +
    +
    C++ signature :

    int get_new_type(libmolgrid::SubsetAtomMapper {lvalue},unsigned int)

    +
    +
    +
    + +
    +
    +get_type_names((SubsetAtomMapper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::SubsetAtomMapper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((SubsetAtomMapper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::SubsetAtomMapper {lvalue})

    +
    +
    +
    + +
    +

    The SubsettedElementTyper class

    +
    +
    +class molgrid.SubsettedElementTyper((object)arg1, (list)map[, (bool)catchall=True[, (int)maxe=84]]) → object :
    +

    Bases: molgrid.molgrid.AtomTyper

    +
    +
    C++ signature :

    void* __init__(boost::python::api::object,boost::python::list [,bool=True [,unsigned int=84]])

    +
    +
    +
    +
    +get_atom_type_index((SubsettedElementTyper)arg1, (object)arg2) → object :
    +
    +
    C++ signature :

    std::pair<int, float> get_atom_type_index(libmolgrid::SubsettedElementTyper {lvalue},OpenBabel::OBAtom*)

    +
    +
    +
    + +
    +
    +get_type_names((SubsettedElementTyper)arg1) → StringVec :
    +
    +
    C++ signature :

    std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > get_type_names(libmolgrid::SubsettedElementTyper {lvalue})

    +
    +
    +
    + +
    +
    +get_type_radii((SubsettedElementTyper)arg1) → FloatVec :
    +
    +
    C++ signature :

    std::vector<float, std::allocator<float> > get_type_radii(libmolgrid::SubsettedElementTyper {lvalue})

    +
    +
    +
    + +
    +
    +num_types((SubsettedElementTyper)arg1) → int :
    +
    +
    C++ signature :

    unsigned int num_types(libmolgrid::SubsettedElementTyper {lvalue})

    +
    +
    +
    + +
    +

    The Transform class

    +
    +
    +class molgrid.Transform((object)arg1) → None :
    +

    Bases: Boost.Python.instance

    +
    +

    Stateful transformation of Cartesian coordinates.

    +
    +

    Stores a center of rotation, quaternion, and translation. +Can apply transformation forward or backward, with or without +translations.

    +
    +
    +

    /

    +
    +
    +
    C++ signature :

    void __init__(_object*)

    +
    +
    +
    +

    __init__( (object)arg1, (Quaternion)arg2) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Quaternion)

    +
    +
    +
    +

    __init__( (object)arg1, (Quaternion)arg2, (float3)arg3) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Quaternion,float3)

    +
    +
    +
    +

    __init__( (object)arg1, (Quaternion)arg2, (float3)arg3, (float3)arg4) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,libmolgrid::Quaternion,float3,float3)

    +
    +
    +
    +

    __init__( (object)arg1, (float3)center [, (float)random_translate=0.0 [, (bool)random_rotation=False]]) -> None :

    +
    +
    +
    C++ signature :

    void __init__(_object*,float3 [,float=0.0 [,bool=False]])

    +
    +
    +
    +
    +
    +backward((Transform)arg1, (Grid2f)in, (Grid2f)out[, (bool)dotranslate=True]) → None :
    +
    +
    +

    Apply inverse of 3D transformation on CPU.

    +
    +
    +
    param in
    +

    Nx3 input grid

    +
    +
    param out
    +

    Nx3 output grid (will be overwritten)

    +
    +
    param dotranslate
    +

    if false only the inverse rotation is applied

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::Transform {lvalue},libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false> [,bool=True])

    +
    +
    +
    +

    backward( (Transform)arg1, (Grid2fCUDA)in, (Grid2fCUDA)out [, (bool)dotranslate=True]) -> None :

    +
    +
    +

    Apply inverse of 3D transformation on GPU.

    +
    +
    +
    param in
    +

    Nx3 input grid

    +
    +
    param out
    +

    Nx3 output grid (will be overwritten)

    +
    +
    param dotranslate
    +

    if false only the inverse rotation is applied

    +
    +
    +

    /

    +
    +
    C++ signature :

    void backward(libmolgrid::Transform {lvalue},libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true> [,bool=True])

    +
    +
    +
    +
    + +
    +
    +forward((Transform)arg1, (Grid2f)in, (Grid2f)out[, (bool)dotranslate=True]) → None :
    +
    +
    +

    Apply 3D transformation on CPU. It is safe to transform +a grid in-place.

    +
    +
    +
    param in
    +

    Nx3 input grid

    +
    +
    param out
    +

    Nx3 output grid (will be overwritten)

    +
    +
    param dotranslate
    +

    if false only a rotation around the origin is applied. +(This is for vector quantities such as gradients and normals).

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::Transform {lvalue},libmolgrid::Grid<float, 2ul, false>,libmolgrid::Grid<float, 2ul, false> [,bool=True])

    +
    +
    +
    +

    forward( (Transform)arg1, (Grid2fCUDA)in, (Grid2fCUDA)out [, (bool)dotranslate=True]) -> None :

    +
    +
    +

    Apply 3D transformation on GPU. It is safe to transform a grid +in-place.

    +
    +
    +
    param in
    +

    Nx3 input grid

    +
    +
    param out
    +

    Nx3 output grid (will be overwritten)

    +
    +
    param dotranslate
    +

    if false only a rotation around the origin is applied. +(This is for vector quantities such as gradients and normals).

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::Transform {lvalue},libmolgrid::Grid<float, 2ul, true>,libmolgrid::Grid<float, 2ul, true> [,bool=True])

    +
    +
    +
    +

    forward( (Transform)arg1, (CoordinateSet)in, (CoordinateSet)out [, (bool)dotranslate=True]) -> None :

    +
    +
    +

    Apply 3D transformation to CoordinateSet. It is safe to transform in-place

    +
    +
    +
    param input
    +

    coords

    +
    +
    param output
    +

    coords with same dimensions

    +
    +
    param dotranslate
    +

    if false only a rotation around the origin is applied. +(This is for vector quantities such as gradients and normals).

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::Transform {lvalue},libmolgrid::CoordinateSet,libmolgrid::CoordinateSet {lvalue} [,bool=True])

    +
    +
    +
    +

    forward( (Transform)arg1, (Example)in, (Example)out [, (bool)dotranslate=True]) -> None :

    +
    +
    +

    Apply 3D transformation to Example. It is safe to transform in-place

    +
    +
    +
    param input
    +

    example

    +
    +
    param output
    +

    example with same dimensions

    +
    +
    param dotranslate
    +

    if false only a rotation around the origin is applied. +(This is for vector quantities such as gradients and normals).

    +
    +
    +

    /

    +
    +
    C++ signature :

    void forward(libmolgrid::Transform {lvalue},libmolgrid::Example,libmolgrid::Example {lvalue} [,bool=True])

    +
    +
    +
    +
    + +
    +
    +get_quaternion((Transform)arg1) → Quaternion :
    +
    +
    C++ signature :

    libmolgrid::Quaternion get_quaternion(libmolgrid::Transform {lvalue})

    +
    +
    +
    + +
    +
    +get_rotation_center((Transform)arg1) → float3 :
    +
    +
    C++ signature :

    float3 get_rotation_center(libmolgrid::Transform {lvalue})

    +
    +
    +
    + +
    +
    +get_translation((Transform)arg1) → float3 :
    +
    +
    C++ signature :

    float3 get_translation(libmolgrid::Transform {lvalue})

    +
    +
    +
    + +
    +
    +set_quaternion((Transform)arg1, (Quaternion)arg2) → None :
    +
    +
    C++ signature :

    void set_quaternion(libmolgrid::Transform {lvalue},libmolgrid::Quaternion)

    +
    +
    +
    + +
    +
    +set_rotation_center((Transform)arg1, (float3)arg2) → None :
    +
    +
    C++ signature :

    void set_rotation_center(libmolgrid::Transform {lvalue},float3)

    +
    +
    +
    + +
    +
    +set_translation((Transform)arg1, (float3)arg2) → None :
    +
    +
    C++ signature :

    void set_translation(libmolgrid::Transform {lvalue},float3)

    +
    +
    +
    + +
    +
    -
    -

    Module contents

    +
    +

    Module contents

    +
    +
    +molgrid.get_gpu_enabled() → bool :
    +

    Get if generated grids are on GPU by default.

    +
    +
    C++ signature :

    bool get_gpu_enabled()

    +
    +
    +
    + +
    +
    +molgrid.read_dx((str)arg1) → CartesianGrid :
    +
    +

    Read in dx formatted grid and return initialized grid

    +
    +
    +
    C++ signature :

    libmolgrid::CartesianGrid<libmolgrid::ManagedGrid<float, 3ul> > read_dx(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

    +
    +
    +
    + +
    +
    +molgrid.read_dx_grids((str)arg1, (StringVec)arg2, (Grid4f)arg3) → None :
    +
    +

    Read multiple grids using type names as a suffix. Grids must be correctly sized

    +
    +
    +
    Parameters
    +
      +

    • prefix – filename will have form [prefix]_[typename].dx

      • +

    • names – must have same size as first dimension of grid

      • +

    • grid – input grids

      • +
    +
    +
    +

    /

    +
    +
    C++ signature :

    void read_dx_grids(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >,libmolgrid::Grid<float, 4ul, false>)

    +
    +
    +
    + +
    +
    +molgrid.set_gpu_enabled((bool)arg1) → None :
    +

    Set if generated grids should be on GPU by default.

    +
    +
    C++ signature :

    void set_gpu_enabled(bool)

    +
    +
    +
    + +
    +
    +molgrid.set_random_seed((int)arg1) → None :
    +
    +
    C++ signature :

    void set_random_seed(long)

    +
    +
    +
    + +
    +
    +molgrid.tonumpy(g)
    +

    Return a numpy array copy of grid g

    +
    + +
    +
    +molgrid.write_dx((str)file_name, (Grid3f)grid, (float3)center, (float)resolution[, (float)scale=1.0]) → None :
    +
    +

    output grid as dx formatted file +Values are multiplied by scale, which may be necessary to adjust for limited precision in the text-based format

    +
    +

    /

    +
    +
    C++ signature :

    void write_dx(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,libmolgrid::Grid<float, 3ul, false>,float3,float [,float=1.0])

    +
    +
    +
    + +
    +
    +molgrid.write_dx_grids((str)prefix, (StringVec)type_names, (Grid4f)grid, (float3)center, (float)resolution[, (float)scale=1.0]) → None :
    +
    +

    Output multiple grids using type names as a suffix.

    +
    +
    +
    Parameters
    +
      +

    • prefix – filename will have form [prefix]_[typename].dx

      • +

    • names – must have same size as first dimension of grid

      • +

    • grid – input grids

      • +

    • center –

      • +

    • resolution –

      • +

    • scale – multiply each value by this factor

      • +
    +
    +
    +

    /

    +
    +
    C++ signature :

    void write_dx_grids(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >,libmolgrid::Grid<float, 4ul, false>,float3,float [,float=1.0])

    +
    +
    +
    + +
    +
    +molgrid.write_map((str)file_name, (Grid3f)grid, (float3)center, (float)resolution[, (float)scale=1.0]) → None :
    +
    +
    C++ signature :

    void write_map(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,libmolgrid::Grid<float, 3ul, false>,float3,float [,float=1.0])

    +
    +
    +
    +
    diff --git a/docs/python/objects.inv b/docs/python/objects.inv index 8d15a6e4..45905d46 100644 --- a/docs/python/objects.inv +++ b/docs/python/objects.inv @@ -2,5 +2,9 @@ # Project: molgrid # Version: # The remainder of this file is compressed using zlib. -xڅA -@ Es\[oEA Ff2I$Ho ;14-ޢevC7@prBZT/dT\VXyͯ(o S;:ygbɊ,}B] \ No newline at end of file +xڭKs#')T\=;9-ه+ص)-,V>}cFփ]iW73QK+Ŭ_~I-YN~yvKtl`bnd~ž}j2"uDYpF ^c)=rh(\ ׯ [1FCǩ$^{cK:%"J'Е6j9_s~(E:&b!OEA4ww|4K-y~\(jh^Wd6ց`3r_-.廉LXU9$=g,I5/R-)טbaР7|b 2cJwq_rOC okUS&4ub%Wb +EBK,rtdSPi6mmɆ Ѯš%hWB3giF3y;p_`_% 6*F 'vU9+%bkƾҊ;FoFN%ĉP#ST{kSk^c_#Fn5,N‡ɳXlWѩ;2sKb%c<@=hAk|k԰rRA{Il@$5fߞi聀v6rbS*=焲BXXC{Uc2AɐB9MQc2Tߡ=rbD +9] Q%h0IYAjaGa;fa,9FȮ霐̗?S4NJi/F,X1he9w+"W>D +C*2V 75(E:@pD>H{OLsw +- Y=ZHOJUĆvzd5)>X7;Å썛Znh<[ZCr%"Ru@1>~a"ӿa'?DȕQڲz'AZMb(W + ď + template void forward(const Grid ¢ers, const Grid &coords, const Grid &types, @@ -272,6 +272,8 @@ class GridMaker { throw std::invalid_argument( "Mismatched batch sizes: " + itoa(out.dimension(0)) + " vs " + itoa(B)); + static_assert(N == 2 || N == 3); + float3 center = { 0, }; for(unsigned i = 0; i < B; i++) { diff --git a/python/bindings.in.cpp b/python/bindings.in.cpp index 0235e9dc..bcd6e84e 100644 --- a/python/bindings.in.cpp +++ b/python/bindings.in.cpp @@ -816,6 +816,18 @@ MAKE_ALL_GRIDS() .def("forward", +[](GridMaker& self, float3 grid_center, const Grid& coords, const Grid& type_vector, const Grid& radii, Grid g){ self.forward(grid_center, coords, type_vector, radii, g); }, "@Docstring_GridMaker_forward_9@") + .def("forward", +[](GridMaker& self, const Grid& centers, const Grid& coords, + const Grid& types, const Grid& radii, + Grid g){ self.forward(centers, coords, types, radii, g); }, "@Docstring_GridMaker_forward_10@") + .def("forward", +[](GridMaker& self, const Grid& centers, const Grid& coords, + const Grid& types, const Grid& radii, + Grid g){ self.forward(centers, coords, types, radii, g); }, "@Docstring_GridMaker_forward_10@") + .def("forward", +[](GridMaker& self, const Grid& centers, const Grid& coords, + const Grid& types, const Grid& radii, + Grid g){ self.forward(centers, coords, types, radii, g); }, "@Docstring_GridMaker_forward_10@") + .def("forward", +[](GridMaker& self, const Grid& centers, const Grid& coords, + const Grid& types, const Grid& radii, + Grid g){ self.forward(centers, coords, types, radii, g); }, "@Docstring_GridMaker_forward_10@") .def("backward", +[](GridMaker& self, float3 grid_center, const CoordinateSet& in, const Grid& diff, Grid atomic_gradients, Grid type_gradients){ self.backward(grid_center, in, diff, atomic_gradients, type_gradients);}, "@Docstring_GridMaker_backward_1@") diff --git a/python/torch_bindings.py b/python/torch_bindings.py index d6be6d77..ca655556 100644 --- a/python/torch_bindings.py +++ b/python/torch_bindings.py @@ -236,7 +236,7 @@ def collateMolDataset(batch): centers.append(center) lcoords.append(coords) ltypes.append(types) - lradii.append(radii.unsqueeze(1)) + lradii.append(radii) labels.append(torch.tensor(label)) diff --git a/src/grid_maker.cpp b/src/grid_maker.cpp index 305e97c3..002fc221 100644 --- a/src/grid_maker.cpp +++ b/src/grid_maker.cpp @@ -300,21 +300,21 @@ template void GridMaker::forward(float3 grid_center, const Grid //batched cpu float -template void GridMaker::forward(const Grid ¢ers, +template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii, Grid &out) const; -template void GridMaker::forward(const Grid ¢ers, +template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii,Grid &out) const; //batched cpu double -template void GridMaker::forward(const Grid ¢ers, +template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii, Grid &out) const; -template void GridMaker::forward(const Grid ¢ers, +template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii,Grid &out) const; diff --git a/src/grid_maker.cu b/src/grid_maker.cu index 3d230af9..e3120ce5 100644 --- a/src/grid_maker.cu +++ b/src/grid_maker.cu @@ -447,21 +447,21 @@ namespace libmolgrid { //batched gpu float - template void GridMaker::forward(const Grid ¢ers, + template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii, Grid &out) const; - template void GridMaker::forward(const Grid ¢ers, + template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii,Grid &out) const; //batched gpu double - template void GridMaker::forward(const Grid ¢ers, + template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii, Grid &out) const; - template void GridMaker::forward(const Grid ¢ers, + template void GridMaker::forward(const Grid ¢ers, const Grid &coords, const Grid &types, const Grid &radii,Grid &out) const; diff --git a/test/test_example_provider.py b/test/test_example_provider.py index 98b5be09..414abb49 100644 --- a/test/test_example_provider.py +++ b/test/test_example_provider.py @@ -8,54 +8,58 @@ from numpy import around # there's like umpteen gazillion configuration options for example provider.. -datadir = os.path.dirname(__file__)+'/data' -#make sure we can read in molecular data +datadir = os.path.dirname(__file__) + '/data' + + +# make sure we can read in molecular data def test_mol_example_provider(capsys): - fname = datadir+"/smallmol.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs") + fname = datadir + "/smallmol.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs") e.populate(fname) - with capsys.disabled(): #bunch openbabel garbage + with capsys.disabled(): # bunch openbabel garbage ex = e.next() - b = e.next_batch(10) #should wrap around + b = e.next_batch(10) # should wrap around - #with defaults, file should be read in order + # with defaults, file should be read in order assert ex.labels[0] == 1 assert ex.labels[1] == approx(3.3747) assert ex.coord_sets[0].size() == 1289 assert ex.coord_sets[1].size() == 8 coords = ex.coord_sets[1].coords.tonumpy() - assert tuple(coords[0,:]) == approx((26.6450,6.1410,4.6680)) + assert tuple(coords[0,:]) == approx((26.6450, 6.1410, 4.6680)) assert len(ex.coord_sets) == 2 l0 = [ex.labels[0] for ex in b] l1 = [ex.labels[1] for ex in b] - #labels should be in order - assert (1,1,0,0,0,1,1,1,0,0) == tuple(l0) + # labels should be in order + assert (1, 1, 0, 0, 0, 1, 1, 1, 0, 0) == tuple(l0) assert (6.0000, 3.8697, -6.6990, -4.3010, -9.0000, 3.3747, 6.0000, 3.8697, -6.6990, -4.3010) == approx(tuple(l1)) + def test_custom_typer_example_provider(): - fname = datadir+"/small.types" + fname = datadir + "/small.types" t = molgrid.ElementIndexTyper(80) - e = molgrid.ExampleProvider(t,data_root=datadir+"/structs") + e = molgrid.ExampleProvider(t, data_root=datadir + "/structs") e.populate(fname) batch = e.next_batch(10) c = batch[0].coord_sets[0] assert c.max_type == 80 + def test_gnina_example_provider(): - fname = datadir+"/small.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs") + fname = datadir + "/small.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs") e.populate(fname) batch_size = 100 batch = e.next_batch(batch_size) - #extract labels + # extract labels nlabels = e.num_labels() assert nlabels == 3 - labels = molgrid.MGrid2f(batch_size,nlabels) - gpulabels = molgrid.MGrid2f(batch_size,nlabels) + labels = molgrid.MGrid2f(batch_size, nlabels) + gpulabels = molgrid.MGrid2f(batch_size, nlabels) batch.extract_labels(labels.cpu()) batch.extract_labels(gpulabels.gpu()) @@ -70,7 +74,7 @@ def test_gnina_example_provider(): assert label0[0] == 1 assert label1[0] == approx(6.05) assert label2[0] == approx(0.162643) - assert labels[0,0] == 1 + assert labels[0, 0] == 1 assert labels[0][1] == approx(6.05) assert labels[0][2] == approx(0.162643) @@ -92,22 +96,22 @@ def test_gnina_example_provider(): assert list(clig.type_index) == [8.0, 1.0, 1.0, 9.0, 10.0, 0.0, 0.0, 1.0, 9.0, 8.0] batch = e.next_batch(1) - a = np.array([0],dtype=np.float32) - batch.extract_label(1,a) + a = np.array([0], dtype=np.float32) + batch.extract_label(1, a) def test_cached_example_provider(): - fname = datadir+"/small.types" - e = molgrid.ExampleProvider(ligmolcache=datadir+'/lig.molcache2',recmolcache=datadir+'/rec.molcache2') + fname = datadir + "/small.types" + e = molgrid.ExampleProvider(ligmolcache=datadir + '/lig.molcache2', recmolcache=datadir + '/rec.molcache2') e.populate(fname) batch_size = 100 batch = e.next_batch(batch_size) - #extract labels + # extract labels nlabels = e.num_labels() assert nlabels == 3 - labels = molgrid.MGrid2f(batch_size,nlabels) - gpulabels = molgrid.MGrid2f(batch_size,nlabels) + labels = molgrid.MGrid2f(batch_size, nlabels) + gpulabels = molgrid.MGrid2f(batch_size, nlabels) batch.extract_labels(labels.cpu()) batch.extract_labels(gpulabels.gpu()) @@ -122,7 +126,7 @@ def test_cached_example_provider(): assert label0[0] == 1 assert label1[0] == approx(6.05) assert label2[0] == approx(0.162643) - assert labels[0,0] == 1 + assert labels[0, 0] == 1 assert labels[0][1] == approx(6.05) assert labels[0][2] == approx(0.162643) @@ -143,24 +147,26 @@ def test_cached_example_provider(): assert clig.radii[9] == approx(1.8) assert list(clig.type_index) == [8.0, 1.0, 1.0, 9.0, 10.0, 0.0, 0.0, 1.0, 9.0, 8.0] + def test_cached_with_typer_example_provider(): - fname = datadir+"/ligonly.types" + fname = datadir + "/ligonly.types" t = molgrid.ElementIndexTyper(80) - e = molgrid.ExampleProvider(t,ligmolcache=datadir+'/lig.molcache2') + e = molgrid.ExampleProvider(t, ligmolcache=datadir + '/lig.molcache2') e.populate(fname) batch = e.next_batch(10) c = batch[0].coord_sets[1] assert c.max_type == 80 assert c.type_index[0] == 7 + def test_grouped_example_provider(): - fname = datadir+"/grouped.types" + fname = datadir + "/grouped.types" batch_size = 3 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",max_group_size=5,group_batch_size=batch_size) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", max_group_size=5, group_batch_size=batch_size) e.populate(fname) - - def testprovider(e,gsize): + def testprovider(e, gsize): + def getrecs(b): return [ ex.coord_sets[0].src for ex in b] @@ -180,53 +186,53 @@ def getligs(b): grps = [ex.group for ex in batch] for x in batch: assert not x.seqcont - for i in range(gsize-1): - #rest of group - should match receptor but not ligand + for i in range(gsize - 1): + # rest of group - should match receptor but not ligand batch = e.next_batch(batch_size) recs = getrecs(batch) ligs = getligs(batch) - for (x,g) in zip(batch,grps): + for (x, g) in zip(batch, grps): assert x.seqcont assert x.group == g - for (r1,r2) in zip(firstrecs,recs): + for (r1, r2) in zip(firstrecs, recs): if r2: assert r1 == r2 - for (l1,l2) in zip(firstligs, ligs): + for (l1, l2) in zip(firstligs, ligs): assert l1 != l2 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",max_group_size=5,group_batch_size=batch_size) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", max_group_size=5, group_batch_size=batch_size) e.populate(fname) - testprovider(e,5) + testprovider(e, 5) - e = molgrid.ExampleProvider(data_root=datadir+"/structs",max_group_size=7,group_batch_size=batch_size,shuffle=True,balanced=True) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", max_group_size=7, group_batch_size=batch_size, shuffle=True, balanced=True) e.populate(fname) - testprovider(e,7) + testprovider(e, 7) + def test_make_vector_types_ex_provider(capsys): - fname = datadir+"/ligonly.types" - e = molgrid.ExampleProvider(molgrid.NullIndexTyper(),molgrid.defaultGninaLigandTyper, data_root=datadir+"/structs",make_vector_types=True) + fname = datadir + "/ligonly.types" + e = molgrid.ExampleProvider(molgrid.NullIndexTyper(), molgrid.defaultGninaLigandTyper, data_root=datadir + "/structs", make_vector_types=True) e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) - gmaker = molgrid.GridMaker(dimension=23.5,radius_type_indexed=True) + gmaker = molgrid.GridMaker(dimension=23.5, radius_type_indexed=True) shape = gmaker.grid_dimensions(molgrid.defaultGninaLigandTyper.num_types()) - mgrid = molgrid.MGrid5f(batch_size,*shape) + mgrid = molgrid.MGrid5f(batch_size, *shape) c = b[0].merge_coordinates() tv = c.type_vector.tonumpy() - assert tv.shape == (10,14) + assert tv.shape == (10, 14) assert tv[0].sum() == 1.0 assert tv[0][8] == 1.0 - - e2 = molgrid.ExampleProvider(data_root=datadir+"/structs",make_vector_types=True) + e2 = molgrid.ExampleProvider(data_root=datadir + "/structs", make_vector_types=True) e2.populate(fname) b2 = e2.next_batch(batch_size) c2 = b2[0].merge_coordinates(unique_index_types=True) tv2 = c2.type_vector.tonumpy() - assert tv2.shape == (10,28) + assert tv2.shape == (10, 28) gmaker.forward(b, mgrid) @@ -234,34 +240,36 @@ def test_make_vector_types_ex_provider(capsys): assert b[0].coord_sets[1].has_vector_types() assert b[0].num_types() == 14 + def test_type_sizing(): - fname = datadir+"/ligonly.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs",make_vector_types=True) + fname = datadir + "/ligonly.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs", make_vector_types=True) e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) - #provider and example should agree on number of types, even if one coordset is empty + # provider and example should agree on number of types, even if one coordset is empty assert e.num_types() == b[0].num_types() + def test_vector_sum_types(): - fname = datadir+"/ligonly.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs",make_vector_types=True) + fname = datadir + "/ligonly.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs", make_vector_types=True) e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) sum = molgrid.MGrid2f(batch_size, e.num_types()) b.sum_types(sum) - sum2 = np.zeros(sum.shape,np.float32) + sum2 = np.zeros(sum.shape, np.float32) b.sum_types(sum2) - sum3 = torch.empty(sum.shape,dtype=torch.float32,device='cuda') + sum3 = torch.empty(sum.shape, dtype=torch.float32, device='cuda') b.sum_types(sum3) - np.testing.assert_allclose(sum.tonumpy(),sum3.detach().cpu().numpy(),atol=1e-5) - np.testing.assert_allclose(sum.tonumpy(),sum2,atol=1e-5) + np.testing.assert_allclose(sum.tonumpy(), sum3.detach().cpu().numpy(), atol=1e-5) + np.testing.assert_allclose(sum.tonumpy(), sum2, atol=1e-5) np.testing.assert_allclose(sum[0].tonumpy(), [0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 2., 3., 0., 0., 0., 0., 0., 0., 2., 2., 1., 0., 0., 0.], atol=1e-5) - e = molgrid.ExampleProvider(molgrid.NullIndexTyper(), molgrid.defaultGninaLigandTyper, data_root=datadir+"/structs",make_vector_types=True) + e = molgrid.ExampleProvider(molgrid.NullIndexTyper(), molgrid.defaultGninaLigandTyper, data_root=datadir + "/structs", make_vector_types=True) e.populate(fname) b = e.next_batch(batch_size) sum = molgrid.MGrid2f(batch_size, e.num_types()) @@ -269,63 +277,66 @@ def test_vector_sum_types(): np.testing.assert_allclose(sum[0].tonumpy(), [ 2., 3., 0., 0., 0., 0., 0., 0., 2., 2., 1., 0., 0., 0.], atol=1e-5) + def test_copied_examples(): - fname = datadir+"/ligonly.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs") + fname = datadir + "/ligonly.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs") e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) - for i in range(1,batch_size): + for i in range(1, batch_size): sqsum = np.square(b[0].coord_sets[1].coords.tonumpy() - b[i].coord_sets[1].coords.tonumpy()).sum() assert sqsum > 0 - #now with duplicates - e = molgrid.ExampleProvider(data_root=datadir+"/structs",num_copies=batch_size) + # now with duplicates + e = molgrid.ExampleProvider(data_root=datadir + "/structs", num_copies=batch_size) e.populate(fname) b = e.next_batch(batch_size) - for i in range(1,batch_size): + for i in range(1, batch_size): sqsum = np.square(b[0].coord_sets[1].coords.tonumpy() - b[i].coord_sets[1].coords.tonumpy()).sum() assert sqsum == 0 - #transforming one of the duplicates should not effect the others + # transforming one of the duplicates should not effect the others orig = b[0].coord_sets[1].coords.tonumpy() lig = b[1].coord_sets[1] - t = molgrid.Transform(lig.center(), 2,random_rotation=True) - t.forward(lig,lig) + t = molgrid.Transform(lig.center(), 2, random_rotation=True) + t.forward(lig, lig) new0 = b[0].coord_sets[1].coords.tonumpy() new1 = b[1].coord_sets[1].coords.tonumpy() - np.testing.assert_allclose(orig,new0) - sqsum = np.square(new1-orig).sum() + np.testing.assert_allclose(orig, new0) + sqsum = np.square(new1 - orig).sum() assert sqsum > 0 + def test_example_provider_iterator_interface(): - fname = datadir+"/small.types" - BSIZE=25 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=BSIZE) + fname = datadir + "/small.types" + BSIZE = 25 + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=BSIZE) e.populate(fname) - e2 = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=BSIZE) + e2 = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=BSIZE) e2.populate(fname) nlabels = e.num_labels() - labels = molgrid.MGrid2f(BSIZE,nlabels) - labels2 = molgrid.MGrid2f(BSIZE,nlabels) + labels = molgrid.MGrid2f(BSIZE, nlabels) + labels2 = molgrid.MGrid2f(BSIZE, nlabels) for (i, b) in enumerate(e): b2 = e2.next_batch() b.extract_labels(labels.cpu()) b2.extract_labels(labels2.cpu()) - np.testing.assert_allclose(labels,labels2) + np.testing.assert_allclose(labels, labels2) if i > 10: break + def test_pytorch_dataset(): - fname = datadir+"/small.types" + fname = datadir + "/small.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs") + e = molgrid.ExampleProvider(data_root=datadir + "/structs") e.populate(fname) - m = molgrid.MolDataset(fname,data_root=datadir+"/structs") + m = molgrid.MolDataset(fname, data_root=datadir + "/structs") assert len(m) == 1000 @@ -341,16 +352,16 @@ def test_pytorch_dataset(): assert len(labels) == 3 assert labels[0] == 1 - np.testing.assert_allclose(labels[1],6.05) - np.testing.assert_allclose(labels[-1],0.162643) + np.testing.assert_allclose(labels[1], 6.05) + np.testing.assert_allclose(labels[-1], 0.162643) center, coords, types, radii, labels = m[-1] assert labels[0] == 0 np.testing.assert_allclose(labels[1], -10.3) '''Testing out the collate_fn when used with torch.utils.data.DataLoader''' - torch_loader = torch.utils.data.DataLoader( - m, batch_size=8,collate_fn=molgrid.MolDataset.collateMolDataset) + torch_loader = torch.utils.data.DataLoader( + m, batch_size=8, collate_fn=molgrid.MolDataset.collateMolDataset) iterator = iter(torch_loader) next(iterator) lengths, center, coords, types, radii, labels = next(iterator) @@ -363,43 +374,62 @@ def test_pytorch_dataset(): assert labels.shape[0] == 8 mcenter, mcoords, mtypes, mradii, mlabels = m[10] - np.testing.assert_allclose(center[2],mcenter) - np.testing.assert_allclose(coords[2][:lengths[2]],mcoords) - np.testing.assert_allclose(types[2][:lengths[2]],mtypes) - np.testing.assert_allclose(radii[2][:lengths[2]],mradii.unsqueeze(1)) + np.testing.assert_allclose(center[2], mcenter) + np.testing.assert_allclose(coords[2][:lengths[2]], mcoords) + np.testing.assert_allclose(types[2][:lengths[2]], mtypes) + np.testing.assert_allclose(radii[2][:lengths[2]], mradii) assert len(labels[2]) == len(mlabels) assert labels[2][0] == mlabels[0] assert labels[2][1] == mlabels[1] + + gmaker = molgrid.GridMaker() + shape = gmaker.grid_dimensions(e.num_types()) + mgrid = molgrid.MGrid5f(8,*shape) + + gmaker.forward(center, coords, types, radii, mgrid.cpu()) + + mgridg = molgrid.MGrid5f(8,*shape) + gmaker.forward(center.cuda(), coords.cuda(), types.cuda(), radii.cuda(), mgridg.gpu()) + + np.testing.assert_allclose(mgrid.tonumpy(),mgridg.tonumpy(),atol=1e-5) + + #compare against standard provider + for i in range(10): + ex = e.next() + singlegrid = molgrid.MGrid4f(*shape) + gmaker.forward(ex, singlegrid.cpu()) + np.testing.assert_allclose(mgrid[2].tonumpy(),singlegrid.tonumpy(),atol=1e-5) + def test_duplicated_examples(): '''This is for files with multiple ligands''' - fname = datadir+"/multilig.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs") + fname = datadir + "/multilig.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs") e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) - for i in range(1,batch_size): - assert len(b[i].coord_sets) == 3 #one rec and two ligands - #ligands should be different + for i in range(1, batch_size): + assert len(b[i].coord_sets) == 3 # one rec and two ligands + # ligands should be different sqsum = np.square(b[i].coord_sets[1].coords.tonumpy() - b[i].coord_sets[2].coords.tonumpy()).sum() assert sqsum > 0 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",duplicate_first=True) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", duplicate_first=True) e.populate(fname) batch_size = 10 b = e.next_batch(batch_size) - for i in range(1,batch_size): - assert len(b[i].coord_sets) == 4 #rec lig rec lig - #ligands should be different + for i in range(1, batch_size): + assert len(b[i].coord_sets) == 4 # rec lig rec lig + # ligands should be different sqsum = np.square(b[i].coord_sets[1].coords.tonumpy() - b[i].coord_sets[3].coords.tonumpy()).sum() assert sqsum > 0 - #receptors should be the same + # receptors should be the same sqsum = np.square(b[i].coord_sets[0].coords.tonumpy() - b[i].coord_sets[2].coords.tonumpy()).sum() def test_example_provider_epoch_iteration(): - fname = datadir+"/small.types" - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=10,iteration_scheme=molgrid.IterationScheme.LargeEpoch) + fname = datadir + "/small.types" + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=10, iteration_scheme=molgrid.IterationScheme.LargeEpoch) e.populate(fname) assert e.small_epoch_size() == 1000 @@ -410,7 +440,7 @@ def test_example_provider_epoch_iteration(): cnt += 1 assert cnt == 100 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=10,balanced=True,iteration_scheme=molgrid.IterationScheme.LargeEpoch) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=10, balanced=True, iteration_scheme=molgrid.IterationScheme.LargeEpoch) e.populate(fname) assert e.small_epoch_size() == 326 @@ -421,8 +451,7 @@ def test_example_provider_epoch_iteration(): cnt += 1 assert cnt == 168 - - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=10,balanced=False,stratify_receptor=True,iteration_scheme=molgrid.IterationScheme.SmallEpoch) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=10, balanced=False, stratify_receptor=True, iteration_scheme=molgrid.IterationScheme.SmallEpoch) e.populate(fname) assert e.small_epoch_size() == 120 @@ -434,7 +463,7 @@ def test_example_provider_epoch_iteration(): assert cnt == 12 values = set() - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=8,balanced=True,stratify_receptor=True,iteration_scheme=molgrid.IterationScheme.SmallEpoch) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=8, balanced=True, stratify_receptor=True, iteration_scheme=molgrid.IterationScheme.SmallEpoch) e.populate(fname) assert e.small_epoch_size() == 112 @@ -445,24 +474,24 @@ def test_example_provider_epoch_iteration(): large = 0 for batch in e: for ex in batch: - key = ex.coord_sets[0].src+":"+ex.coord_sets[1].src - #small epoch should see an example at _most_ once + key = ex.coord_sets[0].src + ":" + ex.coord_sets[1].src + # small epoch should see an example at _most_ once assert key not in values values.add(key) cnt += 1 s = e.get_small_epoch_num() assert s >= small if s > small: - assert s == small+1 + assert s == small + 1 small = s l = e.get_large_epoch_num() assert l >= large if l > large: - assert l == large+1 + assert l == large + 1 large = l assert cnt == 14 - e = molgrid.ExampleProvider(data_root=datadir+"/structs",default_batch_size=10,balanced=True,stratify_receptor=True,iteration_scheme=molgrid.IterationScheme.LargeEpoch) + e = molgrid.ExampleProvider(data_root=datadir + "/structs", default_batch_size=10, balanced=True, stratify_receptor=True, iteration_scheme=molgrid.IterationScheme.LargeEpoch) e.populate(fname) assert e.small_epoch_size() == 112 @@ -474,18 +503,18 @@ def test_example_provider_epoch_iteration(): large = 0 for batch in e: for ex in batch: - key = ex.coord_sets[0].src+":"+ex.coord_sets[1].src + key = ex.coord_sets[0].src + ":" + ex.coord_sets[1].src values.add(key) cnt += 1 s = e.get_small_epoch_num() assert s >= small if s > small: - assert s == small+1 + assert s == small + 1 small = s l = e.get_large_epoch_num() assert l >= large if l > large: - assert l == large+1 + assert l == large + 1 large = l assert cnt == 224 - assert len(values) == e.size() #large epoch should see everything at least once + assert len(values) == e.size() # large epoch should see everything at least once