Changeset 2930 for branch/2frame/GSASIImath.py

Timestamp:

Jul 12, 2017 3:54:39 PM (8 years ago)

Author:

vondreele

Message:

tweaks of basinhopping
replace more TextCtrl? with ValidatedTxtCtrl? in phaseGUI

File:

• branch/2frame/GSASIImath.py (modified) (2 diffs)

branch/2frame/GSASIImath.py ¶

@@ -4555 +4555 @@
     
     def MCSAcallback(x, f, fmin,accept):
-        return not pgbar.Update(min(100.,fmin*1000),
-            newmsg='%s%8.4f%s'%('MC/SA Residual:',fmin*1000,'%'))[0]
-            
+        return not pgbar.Update(min(100.,fmin*100),
+            newmsg='%s%8.4f%s'%('MC/SA Residual:',fmin*100,'%'))[0]
 
     sq8ln2 = np.sqrt(8*np.log(2))
@@ -4691 +4690 @@
     x0 = [parmDict[val] for val in varyList]
     ifInv = SGData['SGInv']
-    # consider replacing anneal with scipy.optimize.basinhopping
     if MCSA['Algorithm'] == 'Basin Hopping':
         import basinhopping as bs
         bounds = np.array(zip(lower,upper))
         take_step = RandomDisplacementBounds(np.array(lower), np.array(upper))
-        results = bs.basinhopping(mcsaCalc,x0,take_step=take_step,disp=True,T=MCSA['Annealing'][0],stepsize=0.1,
-                interval=20,niter=MCSA['Annealing'][2],minimizer_kwargs={'method':'L-BFGS-B','bounds':bounds,
+        results = bs.basinhopping(mcsaCalc,x0,take_step=take_step,disp=True,T=MCSA['Annealing'][0],
+                interval=MCSA['Annealing'][2]/5,niter=MCSA['Annealing'][2],minimizer_kwargs={'method':'L-BFGS-B','bounds':bounds,
                 'args':(refs,rcov,cosTable,ifInv,allFF,RBdata,varyList,parmDict)},callback=MCSAcallback)
         mcsaCalc(results['x'],refs,rcov,cosTable,ifInv,allFF,RBdata,varyList,parmDict)