From 10b4c8be08c54a0414f60813b2956aee10c26542 Mon Sep 17 00:00:00 2001 From: tobias <tobias@5a81b35b-ba03-0410-adc8-b2c5c5119f08> Date: Wed, 25 Aug 2010 07:57:57 +0000 Subject: [PATCH] fix selections in msms binding git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2669 5a81b35b-ba03-0410-adc8-b2c5c5119f08 --- modules/bindings/pymod/msms.py | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/modules/bindings/pymod/msms.py b/modules/bindings/pymod/msms.py index 4b1638f2a..e41bd5c1d 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 -- GitLab