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added OVERLAP and NOSEARCHSC options in UNRESInpGen.py
author
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Thu, 7 Mar 2013 12:10:51 +0000
(13:10 +0100)
committer
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Thu, 7 Mar 2013 12:10:51 +0000
(13:10 +0100)
source/pymol/UNRESInpGen.py
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diff --git
a/source/pymol/UNRESInpGen.py
b/source/pymol/UNRESInpGen.py
index
da99f5a
..
5e355a7
100755
(executable)
--- a/
source/pymol/UNRESInpGen.py
+++ b/
source/pymol/UNRESInpGen.py
@@
-53,6
+53,8
@@
class UNRESInpGenerator(Toplevel):
OM1Val = StringVar()
OM2Val = StringVar()
CART = IntVar()
OM1Val = StringVar()
OM2Val = StringVar()
CART = IntVar()
+ OVERLAP = IntVar()
+ NOSEARCHSC = IntVar()
objects_list = ['Select object']
seq_list=[]
seq_length=0
objects_list = ['Select object']
seq_list=[]
seq_length=0
@@
-292,6
+294,20
@@
class UNRESInpGenerator(Toplevel):
self.balloon.bind(self.gr1.mi.c1,'Minimize in virtual-bond vectors instead of angles.')
self.gr1.mi.c1.pack(side=LEFT)
self.balloon.bind(self.gr1.mi.c1,'Minimize in virtual-bond vectors instead of angles.')
self.gr1.mi.c1.pack(side=LEFT)
+ self.gr1.mi.c2 = Checkbutton(self.gr1.mi,
+ text = "OVERLAP",
+ variable = self.OVERLAP )
+ self.balloon.bind(self.gr1.mi.c2,'Fix overlaping sidechains.')
+ self.gr1.mi.c2.pack(side=LEFT)
+
+ self.gr1.mi.c3 = Checkbutton(self.gr1.mi,
+ text = "NOSEARCHSC",
+ variable = self.NOSEARCHSC )
+ #self.balloon.bind(self.gr1.mi.c3,'Minimize in virtual-bond vectors instead of angles.')
+ self.gr1.mi.c3.pack(side=LEFT)
+
+
+
#=================================
# "Force field options" group
#
#=================================
# "Force field options" group
#
@@
-851,9
+867,13
@@
class UNRESInpGenerator(Toplevel):
elif self.OM1Val.get()=="MREMD":
mainopt+="RE "
elif self.OM1Val.get()=="MINIMIZE":
elif self.OM1Val.get()=="MREMD":
mainopt+="RE "
elif self.OM1Val.get()=="MINIMIZE":
- mainopt+="PDBREF MINIMIZE "
+ mainopt+="PDBREF MINIMIZE RESCALE_MODE=0"
if self.CART.get():
mainopt+=" CART"
if self.CART.get():
mainopt+=" CART"
+ if self.OVERLAP.get():
+ mainopt+=" OVERLAP"
+ if self.NOSEARCHSC.get():
+ mainopt+=" NOSERARCHSC"
text2save+=self.fortran_format(mainopt)
# Get aux options
text2save+=self.fortran_format(mainopt)
# Get aux options