Changeset 1001

Timestamp:

Jul 18, 2013 3:19:58 PM (9 years ago)

Author:

vondreele

Message:

tweak MC/SA

Location:

trunk

Files:

• GSASIImath.py (modified) (11 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -31 +31 @@
 import GSASIIlattice as G2lat
 import GSASIIspc as G2spc
+import GSASIIpwd as G2pwd
 import numpy.fft as fft
 import pypowder as pyd
@@ -2202 +2203 @@
            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,dlg=None):
+           lower=-100, upper=100, dwell=50, slope=0.9,ranStart=True,dlg=None):
     """Minimize a function using simulated annealing.
 
@@ -2245 +2246 @@
     :param float slope: 
         Parameter for log schedule
+    :param bool ranStart=True:
+        False for fixed point start
 
     :returns: (xmin, Jmin, T, feval, iters, accept, retval) where
@@ -2332 +2335 @@
         x0 = schedule.getstart_temp(best_state)
     else:
-        x0 = random.uniform(size=len(x0))*(upper-lower) + lower #comment to avoid random start
+        if ranStart:
+            x0 = random.uniform(size=len(x0))*(upper-lower) + lower #comment to avoid random start
         best_state.x = None
         best_state.cost = numpy.Inf
@@ -2345 +2349 @@
     schedule.T = schedule.T0
     fqueue = [100, 300, 500, 700]
-    iters = 0
+    iters = 1
     keepGoing = True
     while keepGoing:
@@ -2450 +2454 @@
     
     '''
-    gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)
     
     twopi = 2.0*np.pi
@@ -2586 +2589 @@
         return Tdata,Xdata.T
     
-    def calcMDcorr(MDval,MDaxis,Uniq,G):
-        ''' Calls fortran routine'''
-        MDcorr = pyd.pymdcalc(MDval,MDaxis,len(Uniq),Uniq.flatten(),G)
-        return MDcorr
-        
-    def mcsaMDSFcalc(ifInv,Tdata,Mdata,Xdata,MDval,MDaxis,G,mul,FFs,Uniq,Phi):
-        ''' Calls fortran routine'''
-        Icalc = pyd.pymcsamdsfcalc(ifInv,len(Tdata),Tdata,Mdata,Xdata.flatten(),
-            MDval,MDaxis,G,mul,len(FFs),FFs,len(Uniq),Uniq.flatten(),Phi)
-        return Icalc
-
-    def mcsaSFcalc(ifInv,Tdata,Mdata,Xdata,mul,FFs,Uniq,Phi):
-        ''' Calls fortran routine'''
-        Icalc = pyd.pymcsasfcalc(ifInv,len(Tdata),Tdata,Mdata,Xdata.flatten(),
-            mul,len(FFs),FFs,len(Uniq),Uniq.flatten(),Phi)
-        return Icalc
 
     def mcsaCalc(values,refList,rcov,ifInv,RBdata,varyList,parmDict):
@@ -2610 +2597 @@
         puts result F^2 in each ref[8] in refList
         '''       
+        def mcsaMDSFcalc(mul,FFs,Uniq,Phi):
+            ''' Calls fortran routine'''
+            Icalc = pyd.pymcsamdsfcalc(ifInv,len(Tdata),Tdata,Mdata,Xdata.flatten(),
+                MDval,MDaxis,Gmat,mul,len(FFs),FFs,len(Uniq),Uniq.flatten(),Phi)
+            return Icalc
         global tsum
         parmDict.update(dict(zip(varyList,values)))
@@ -2621 +2613 @@
         for refl in refList:
             t0 = time.time()
-            refl[5] = mcsaMDSFcalc(ifInv,Tdata,Mdata,Xdata,MDval,MDaxis,Gmat,
-                refl[3],refl[7],refl[8],refl[9])
-#            refl[5] = mcsaSFcalc(ifInv,Tdata,Mdata,Xdata,refl[3],refl[7],refl[8],refl[9])
-#            refl[5] *= calcMDcorr(MDval,MDaxis,refl[8],Gmat)
+            refl[5] = mcsaMDSFcalc(refl[3],refl[7],refl[8],refl[9])
             tsum += (time.time()-t0)
             sumFcsq += refl[5]
@@ -2687 +2676 @@
             h,k,l,m,d,pos,sig,gam,f = ref[:9]
             if d >= MCSA['dmin']:
-                sig = gamFW(sig,gam)/sq8ln2        #--> sig from FWHM
+                sig = G2pwd.getgamFW(sig,gam)/sq8ln2        #--> sig from FWHM
                 SQ = 0.25/d**2
                 Uniq,phi = G2spc.GenHKLf([h,k,l],SGData)[2:]
@@ -2763 +2752 @@
         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'],dlg=pgbar)
+        lower=lower, upper=upper, slope=MCSA['log slope'],ranStart=MCSA.get('ranStart',True),dlg=pgbar)
     Result = [False,False,results[1],results[2],]+list(results[0])
     Result.append(varyList)

trunk/GSASIIphsGUI.py

@@ -691 +691 @@
                     pass
                 Obj.SetValue("%.3f"%(MCSA[name][ind]))
+                
+            def OnRanStart(event):
+                MCSA['ranStart'] = ranStart.GetValue()
             
             def OnAnneal(event):
@@ -734 +737 @@
             line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
             line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
-            Cchoice = ['1','2','3','4','8','12','20','32','64','128']
+            Cchoice = ['1','2','3','6','10','20','30','60','100']
             cycles = wx.ComboBox(General,-1,value=str(MCSA.get('Cycles',1)),choices=Cchoice,
                 style=wx.CB_READONLY|wx.CB_DROPDOWN)
             cycles.Bind(wx.EVT_COMBOBOX,OnCycles)        
             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.Bind(wx.EVT_CHECKBOX, OnRanStart)
+            ranStart.SetValue(MCSA.get('ranStart',True))
+            line2Sizer.Add(ranStart,0,wx.ALIGN_CENTER_VERTICAL)            
+            mcsaSizer.Add(line2Sizer)
+            mcsaSizer.Add((5,5),)
+            line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
             Achoice = ['log','fast']                #these work
 #            Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
-            line2Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
+            line3Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
             Alist = wx.ComboBox(General,-1,value=MCSA['Algorithm'],choices=Achoice,
                 style=wx.CB_READONLY|wx.CB_DROPDOWN)
             Alist.Bind(wx.EVT_COMBOBOX,OnAlist)
-            line2Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
+            line3Sizer.Add(Alist,0,wx.ALIGN_CENTER_VERTICAL)
             if MCSA['Algorithm'] in ['Tremayne','fast','boltzmann','cauchy']:
                 Names = [' A-jump: ',' B-jump: ']
@@ -755 +766 @@
                     parms = 'fast parms'
                 for i,name in enumerate(Names):
-                    line2Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
+                    line3Sizer.Add(wx.StaticText(General,label=name),0,wx.ALIGN_CENTER_VERTICAL)
                     Ajump =  wx.TextCtrl(General,-1,value='%.3f'%(MCSA[parms][i]),style=wx.TE_PROCESS_ENTER)
                     Ajump.Bind(wx.EVT_TEXT_ENTER,OnAjump)        
                     Ajump.Bind(wx.EVT_KILL_FOCUS,OnAjump)
                     Indx[Ajump.GetId()] = [parms,i]
-                    line2Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
+                    line3Sizer.Add(Ajump,0,wx.ALIGN_CENTER_VERTICAL)
             elif 'log' in MCSA['Algorithm']:
-                line2Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
+                line3Sizer.Add(wx.StaticText(General,label=' slope: '),0,wx.ALIGN_CENTER_VERTICAL)
                 slope =  wx.TextCtrl(General,-1,value='%.3f'%(MCSA['log slope']),style=wx.TE_PROCESS_ENTER)
                 slope.Bind(wx.EVT_TEXT_ENTER,OnSlope)        
                 slope.Bind(wx.EVT_KILL_FOCUS,OnSlope)
-                line2Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
-            mcsaSizer.Add(line2Sizer)
+                line3Sizer.Add(slope,0,wx.ALIGN_CENTER_VERTICAL)
+            mcsaSizer.Add(line3Sizer)
             mcsaSizer.Add((5,5),)
             line3Sizer = wx.BoxSizer(wx.HORIZONTAL)