Added minimazation support to UNRESInpGen.py

diff --git a/source/pymol/UNRESInpGen.py b/source/pymol/UNRESInpGen.py
index b3d77a7..da99f5a 100755 (executable)
--- a/source/pymol/UNRESInpGen.py
+++ b/source/pymol/UNRESInpGen.py
@@ -52,6 +52,7 @@ class UNRESInpGenerator(Toplevel):
        writeSSbrige = IntVar()
        OM1Val = StringVar()
        OM2Val = StringVar()
+       CART = IntVar()
        objects_list = ['Select object']    
        seq_list=[]
        seq_length=0
@@ -118,7 +119,7 @@ class UNRESInpGenerator(Toplevel):
                        labelpos = 'w',
                        label_text = 'Choose method:',
                        menubutton_textvariable = self.OM1Val,
-                       items = ['MD', 'MREMD' ],
+                       items = ['MD', 'MREMD', 'MINIMIZE' ],
                        command = self.switch_options,
                        menubutton_width = 10
                )
@@ -261,6 +262,35 @@ class UNRESInpGenerator(Toplevel):
                self.gr1.th.e3.component('entry').config(width=8)
                #self.gr1.th.e2.pack(side=LEFT)
 
+               
+               #================================= 
+               # - Minimization frame
+               self.gr1.mi = Frame(self.gr1.interior())
+               #self.gr1.mi.grid(row=4, column=0, columnspan=5,sticky=W+E)
+
+               self.gr1.mi.e1 = Pmw.EntryField(self.gr1.mi,
+                       labelpos='w',
+                       label_text="MAXMIN",
+                       validate = {'validator' : 'integer', 'min': 0 , 'max' : 1000000 },
+                       value = "2000" )
+               self.balloon.bind(self.gr1.mi.e1,'Maximum number of iterations of the SUMSL minimizer.')
+               self.gr1.mi.e1.component('entry').config(width=8)
+               self.gr1.mi.e1.pack(side=LEFT)
+
+               self.gr1.mi.e2 = Pmw.EntryField(self.gr1.mi,
+                       labelpos='w',
+                       label_text="MAXFUN",
+                       validate = {'validator' : 'integer', 'min': 0 , 'max' : 1000000 },
+                       value = "5000" )
+               self.balloon.bind(self.gr1.mi.e2,'Maximum number of function evaluations in a single minimization.')
+               self.gr1.mi.e2.component('entry').config(width=8)
+               self.gr1.mi.e2.pack(side=LEFT)
+
+               self.gr1.mi.c1 = Checkbutton(self.gr1.mi,
+                       text = "CART",
+                       variable = self.CART )
+               self.balloon.bind(self.gr1.mi.c1,'Minimize in virtual-bond vectors instead of angles.')
+               self.gr1.mi.c1.pack(side=LEFT)
 
                #================================= 
                # "Force field options" group
@@ -526,10 +556,14 @@ class UNRESInpGenerator(Toplevel):
                # Hide all
                self.gr1.th.grid_remove()
                self.gr1.md.grid_remove()
+               self.gr1.mi.grid_remove()
+               # Show MD stuff
                if  self.OM1Val.get()=="MD":
                        self.gr1.md.grid(row=2, column=0, columnspan=5, sticky=W+E)
                        self.gr1.th.grid(row=3, column=0, columnspan=5, sticky=W+E)
-               
+               elif self.OM1Val.get()=="MINIMIZE":
+                       self.gr1.mi.grid(row=4,column=0,columnspan=5, sticky=W+E)
+
 
        def set_force_field(self, pole):
                '''
@@ -611,6 +645,10 @@ class UNRESInpGenerator(Toplevel):
                s+="T_BATH="+self.gr1.th.e1.getvalue()+" "
                return s
 
+       def get_minim_opt(self):
+               s = "MAXMIN="+self.gr1.mi.e1.getvalue()+" MAXFUN="+self.gr1.mi.e2.getvalue()
+               return s
+
 
        def get_seq_data(self):
                '''
@@ -812,11 +850,17 @@ class UNRESInpGenerator(Toplevel):
                                        mainopt+="MD PDBREF EXTCONF"
                                elif self.OM1Val.get()=="MREMD":
                                        mainopt+="RE "
+                               elif self.OM1Val.get()=="MINIMIZE":
+                                       mainopt+="PDBREF MINIMIZE "
+                                       if self.CART.get():
+                                               mainopt+=" CART"
                                text2save+=self.fortran_format(mainopt)
                                # Get aux options
 
                                if self.OM1Val.get()=="MD":
                                        text2save+=self.fortran_format(self.get_md_opt())
+                               elif self.OM1Val.get()=="MINIMIZE":
+                                       text2save+=self.fortran_format(self.get_minim_opt())
 
                                # Get force fields parameters
                                text2save+=self.fortran_format(self.get_weights())