diff --git a/molSimplify/Scripts/structgen.py b/molSimplify/Scripts/structgen.py index 44208929..e5201fa2 100644 --- a/molSimplify/Scripts/structgen.py +++ b/molSimplify/Scripts/structgen.py @@ -2261,7 +2261,7 @@ def align_dent3_lig(args, cpoint, batoms, m3D, core3D, coreref, ligand, lig3D, return lig3D_aligned, frozenats, MLoptbds -def mcomplex(args: Namespace, ligs: List[str], ligoc: List[int] +def mcomplex(args: Namespace, ligs: List[str], ligoc: List[int], smart_generation: bool ) -> Tuple[mol3D, List[mol3D], str, run_diag, List[int], List[int]]: """Main ligand placement routine @@ -2821,7 +2821,8 @@ def mcomplex(args: Namespace, ligs: List[str], ligoc: List[int] core3D.writexyz('complex_after_final_ff.xyz') # core3D,enc = ffopt(args.ff,core3D,connected,1,frozenats,freezeangles,MLoptbds,'Adaptive',args.debug) - core3D.bo_dict = core3D_copy.bo_dict + if smart_generation == True: + core3D.bo_dict = core3D_copy.bo_dict return core3D, complex3D, emsg, this_diag, subcatoms_ext, mligcatoms_ext @@ -2955,7 +2956,7 @@ def generate_report(args: Namespace, ligands: List[str], ligoc: List[int] def structgen(args: Namespace, rootdir: str, ligands: List[str], ligoc: List[int], - sernum: int, write_files: bool = True, smart_generation: bool = True) -> Tuple[List[str], str, run_diag]: + sernum: int, write_files: bool = True, smart_generation: bool = False) -> Tuple[List[str], str, run_diag]: """Main structure generation routine - multiple structures Parameters @@ -2998,7 +2999,7 @@ def structgen(args: Namespace, rootdir: str, ligands: List[str], ligoc: List[int return strfiles, emsg, this_diag else: core3D, complex3D, emsg, this_diag, subcatoms_ext, mligcatoms_ext = mcomplex( - args, ligands, ligoc) + args, ligands, ligoc, smart_generation = smart_generation) if args.debug: print(('subcatoms_ext are ' + str(subcatoms_ext))) if emsg: