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
--
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