diff --git a/modules/bindings/pymod/msms.py b/modules/bindings/pymod/msms.py index 4b1638f2ae3f561ecc1e5f42dd5f5994a319a164..e41bd5c1d563280f3d9e5cc0d66a044f0c4c1758 100644 --- a/modules/bindings/pymod/msms.py +++ b/modules/bindings/pymod/msms.py @@ -135,7 +135,7 @@ def _RunMSMS(command): # \return Touplet of lists for (SES, SAS) def CalculateSurfaceArea(entity, density=1.0, radius=1.5, all_surf=False, no_hydrogens=False, no_hetatoms=False, no_waters=False, - selection="", + selection='', msms_exe=None, msms_env=None, keep_files=False, attach_asa=None, attach_esa=None): import re @@ -147,17 +147,17 @@ def CalculateSurfaceArea(entity, density=1.0, radius=1.5, all_surf=False, if no_hydrogens: if selection!='': selection+=" and " - selection="ele!=H" + selection+="ele!=H" if no_hetatoms: if selection!='': selection+=" and " - selection="ishetatm=False" + selection+="ishetatm=False" if no_waters: if selection!='': selection+=" and " - selection="rname!=HOH" + selection+="rname!=HOH" # setup files for msms (msms_data_dir, msms_data_file)=_SetupFiles(entity, selection) @@ -219,7 +219,7 @@ def CalculateSurfaceArea(entity, density=1.0, radius=1.5, all_surf=False, # \return list of OST SurfaceHandle objects def CalculateSurface(entity, density=1.0, radius=1.5, all_surf=False, no_hydrogens=False, no_hetatoms=False, no_waters=False, - selection="", + selection='', msms_exe=None, msms_env=None, keep_files=False): import os @@ -232,20 +232,19 @@ def CalculateSurface(entity, density=1.0, radius=1.5, all_surf=False, if no_hydrogens: if selection!='': selection+=" and " - selection="ele!=H" + selection+="ele!=H" if no_hetatoms: if selection!='': selection+=" and " - selection="ishetatm=False" + selection+="ishetatm=False" if no_waters: if selection!='': selection+=" and " - selection="rname!=HOH" + selection+="rname!=HOH" # setup files for msms - (msms_data_dir, msms_data_file)=_SetupFiles(entity, selection) # set command line