Merge pull request #491 from marrink-lab/dssp_check

check dssp version before running DSSP

vermouth/dssp/dssp.py

@@ -143,7 +143,7 @@ def read_dssp2(lines):
     return secstructs
 
 
-def run_dssp(system, executable='dssp', savefile=None, defer_writing=True):
+def run_dssp(system, executable='dssp', savefile=None, defer_writing=True, version="3.0.0"):
     """
     Run DSSP on a system and return the assigned secondary structures.
 
@@ -172,6 +172,8 @@ def run_dssp(system, executable='dssp', savefile=None, defer_writing=True):
         If set to a path, the output of DSSP is written in that file.
     defer_writing: bool
         Whether to use :meth:`~vermouth.file_writer.DeferredFileWriter.write` for writing data
+    version: str
+        Supported versions for running dssp
 
     Returns
     list[str]
@@ -191,6 +193,12 @@ def run_dssp(system, executable='dssp', savefile=None, defer_writing=True):
     read_dssp2
         Parse a DSSP output.
     """
+    # check version
+    process = subprocess.run(["dssp", "--version"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+    version_found = process.stdout.decode('UTF8')
+    if version not in version_found:
+        raise DSSPError('Vermouth currently only supports DSSP version 3.0.0.')
+
     tmpfile_handle, tmpfile_name = tempfile.mkstemp(suffix='.pdb', text=True,
                                                     dir='.', prefix='dssp_in_')
     tmpfile_handle = os.fdopen(tmpfile_handle, mode='w')