From 3097cc52934b6688c32ddc5760b923bc64be5318 Mon Sep 17 00:00:00 2001
From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Wed, 6 Mar 2013 16:26:08 +0100
Subject: [PATCH] Added minimazation support to UNRESInpGen.py

---
 source/pymol/UNRESInpGen.py |   48 +++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 46 insertions(+), 2 deletions(-)

diff --git a/source/pymol/UNRESInpGen.py b/source/pymol/UNRESInpGen.py
index b3d77a7..da99f5a 100755
--- 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())
-- 
1.7.9.5