added OVERLAP and NOSEARCHSC options in UNRESInpGen.py

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()
+       OVERLAP = IntVar()
+       NOSEARCHSC = IntVar()
        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.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
                #     
@@ -851,9 +867,13 @@ class UNRESInpGenerator(Toplevel):
                                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.OVERLAP.get():
+                                               mainopt+=" OVERLAP"
+                                       if self.NOSEARCHSC.get():
+                                               mainopt+=" NOSERARCHSC"
                                text2save+=self.fortran_format(mainopt)
                                # Get aux options