Changeset 1065

Timestamp:

Sep 25, 2013 1:04:46 PM (10 years ago)

Author:

vondreele

Message:

add MC refinement to MC/SA - works

Location:

trunk

Files:

• GSASIImath.py (modified) (8 diffs)
• GSASIIphsGUI.py (modified) (4 diffs)

trunk/GSASIImath.py

@@ -2087 +2087 @@
         self.T0 = (fmax-fmin)*1.5
         return best_state.x
+        
+    def set_range(self,x0,frac):
+        delrange = frac*(self.upper-self.lower)
+        self.upper = x0+delrange
+        self.lower = x0-delrange
 
     def accept_test(self, dE):
@@ -2192 +2197 @@
            T0=None, Tf=1e-12, maxeval=None, maxaccept=None, maxiter=400,
            boltzmann=1.0, learn_rate=0.5, feps=1e-6, quench=1.0, m=1.0, n=1.0,
-           lower=-100, upper=100, dwell=50, slope=0.9,ranStart=True,dlg=None):
+           lower=-100, upper=100, dwell=50, slope=0.9,ranStart=False,
+           ranRange=0.10,autoRan=False,dlg=None):
     """Minimize a function using simulated annealing.
 
@@ -2235 +2241 @@
     :param float slope: 
         Parameter for log schedule
-    :param bool ranStart=True:
-        False for fixed point start
+    :param bool ranStart=False:
+        True for set 10% of ranges about x 
 
     :returns: (xmin, Jmin, T, feval, iters, accept, retval) where
@@ -2321 +2327 @@
 
     current_state, last_state, best_state = _state(), _state(), _state()
+    if ranStart:
+        schedule.set_range(x0,ranRange)
     if T0 is None:
         x0 = schedule.getstart_temp(best_state)
     else:
-        if ranStart:
-            x0 = random.uniform(size=len(x0))*(upper-lower) + lower #comment to avoid random start
+        x0 = random.uniform(size=len(x0))*(upper-lower) + lower
         best_state.x = None
         best_state.cost = numpy.Inf
@@ -2356 +2363 @@
                     best_state.cost = last_state.cost
                     bestn = n
+                    if best_state.cost < 1.0 and autoRan:
+                        schedule.set_range(x0,best_state.cost/2.)                        
         if dlg:
             GoOn = dlg.Update(min(100.,best_state.cost*100),
@@ -2808 +2817 @@
         boltzmann=MCSA['boltzmann'], learn_rate=0.5,  
         quench=MCSA['fast parms'][0], m=MCSA['fast parms'][1], n=MCSA['fast parms'][2],
-        lower=lower, upper=upper, slope=MCSA['log slope'],ranStart=MCSA.get('ranStart',True),dlg=pgbar)
+        lower=lower, upper=upper, slope=MCSA['log slope'],ranStart=MCSA.get('ranStart',False),
+        ranRange=MCSA.get('ranRange',0.10),autoRan=MCSA.get('autoRan',False),dlg=pgbar)
     M = mcsaCalc(results[0],refs,rcov,ifInv,allFF,RBdata,varyList,parmDict)
 #    for ref in refs.T:
@@ -2897 +2907 @@
     if d:
         V /= d
+        if not A:       #==0.
+            A = 2.*np.pi
         p = A/2.
         Q[0] = np.cos(p)
@@ -2910 +2922 @@
     Q = np.zeros(4)
     d = nl.norm(np.array(V))
+    if not A:       #== 0.!
+        A = 360.
     if d:
         V /= d

trunk/GSASIIphsGUI.py

@@ -696 +696 @@
             def OnRanStart(event):
                 MCSAdata['ranStart'] = ranStart.GetValue()
+                
+            def OnAutoRan(event):
+                MCSAdata['autoRan'] = autoRan.GetValue()
+                
+            def OnRanRange(event):
+                try:
+                    val = float(ranRange.GetValue())/100
+                    if 0.01 <= val <= 0.99:
+                        MCSAdata['ranRange'] = val
+                except ValueError:
+                    pass
+                ranRange.SetValue('%.1f'%(MCSAdata['ranRange']*100.))
             
             def OnAnneal(event):
@@ -745 +757 @@
             line2Sizer.Add(cycles,0,wx.ALIGN_CENTER_VERTICAL)
             line2Sizer.Add((5,0),)
-            ranStart = wx.CheckBox(General,-1,label=' Random start? (ignored if Start temp = None)')
+            ranStart = wx.CheckBox(General,-1,label=' MC/SA Refine at ')
             ranStart.Bind(wx.EVT_CHECKBOX, OnRanStart)
-            ranStart.SetValue(MCSAdata.get('ranStart',True))
-            line2Sizer.Add(ranStart,0,wx.ALIGN_CENTER_VERTICAL)            
+            ranStart.SetValue(MCSAdata.get('ranStart',False))
+            line2Sizer.Add(ranStart,0,wx.ALIGN_CENTER_VERTICAL)
+            ranRange = wx.TextCtrl(General,-1,value='%.1f'%(MCSAdata.get('ranRange',0.10)*100),style=wx.TE_PROCESS_ENTER)
+            ranRange.Bind(wx.EVT_TEXT_ENTER,OnRanRange)        
+            ranRange.Bind(wx.EVT_KILL_FOCUS,OnRanRange)
+            line2Sizer.Add(ranRange,0,wx.ALIGN_CENTER_VERTICAL)
+            line2Sizer.Add(wx.StaticText(General,label='% of ranges. '),0,wx.ALIGN_CENTER_VERTICAL)
+#            autoRan = wx.CheckBox(General,-1,label=' Do auto range reduction? ')
+#            autoRan.Bind(wx.EVT_CHECKBOX, OnAutoRan)
+#            autoRan.SetValue(MCSAdata.get('autoRan',False))
+#            line2Sizer.Add(autoRan,0,wx.ALIGN_CENTER_VERTICAL)
             mcsaSizer.Add(line2Sizer)
             mcsaSizer.Add((5,5),)
@@ -4066 +4087 @@
                     try:
                         Anew = float(ObjA.GetValue())
+                        if not Anew:    #==0.0!
+                            Anew = 360.
                     except ValueError:
                         Anew = A
@@ -4076 +4099 @@
                 else:
                     ObjA.SetValue('%.5f'%(A))
+                    ObjV.SetValue('%.3f %.3f %.3f'%(V[0],V[1],V[2]))
                 G2plt.PlotStructure(G2frame,data)
-                UpdateMCSA()
+#                UpdateMCSA()
 
             def OnMolCent(event):