Changeset 2064

Timestamp:

Nov 21, 2015 3:10:57 PM (7 years ago)

Author:

vondreele

Message:

more fixed to SS modulation display & Refine listing

Location:

trunk

Files:

• GSASIImath.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIstrIO.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -929 +929 @@
 def Modulation(waveTypes,H,HP,FSSdata,XSSdata,USSdata,Mast):
     '''
+    waveTypes: array nAtoms: 'Fourier','ZigZag' or 'Block'
     H: array nRefBlk x ops X hklt
     HP: array nRefBlk x ops X hklt proj to hkl
@@ -946 +947 @@
     Bu = Mast*np.array(G2lat.U6toUij(USSdata[6:])).T   #...cos Uij mods as betaij
     
+    GSASIIpath.IPyBreak()
+    XmodZ = np.zeros((Ax.shape[0],Ax.shape[1],3,32))
     if 'Fourier' in waveTypes:
         nf = 0
         nx = 0
-        XmodZ = np.zeros((Ax.shape[0],Ax.shape[1],3,32))
         FmodZ = np.zeros((Af.shape[0],Af.shape[1],32))
-        if 'Crenel' in waveTypes:
+        if 'Crenel' in waveTypes:   #do we need 'Crenel'??
             nC = np.where('Crenel' in waveTypes)
             nf = 1
             #FmodZ = 0   replace
-    else:
+    else:   #1st wave is 'ZigZag' or 'Block'; rest can be 'Fourier'
         nx = 1
-        if 'Sawtooth' in waveTypes:
-            nS = np.where('Sawtooth' in waveTypes)
-            #XmodZ = 0   replace
+        if 'ZigZag' in waveTypes:
+            DT = Tmm[1]-Tmm[0]
+            slopeUp = 2.*XYZmax/DT
+            slopeDn = 2.*XYZmax/(1.-DT)
+            XmodZ = np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-XYZmax+slopeUp*((t-Tmm[0])%1.),XYZmax-slopeDn*((t-Tmm[1])%1.)) for t in tau])
+        elif 'Block' in waveTypes:
+            XmodZ = np.array([np.where(Tmm[0] < t%1. <= Tmm[1],-XYZmax,XYZmax) for t in tau])
     if Af.shape[1]:
         tauF = np.arange(1.,Af.shape[1]+1-nf)[:,nxs]*glTau  #Fwaves x 32
@@ -985 +991 @@
     cosHA = np.sum(Fmod*HbH*np.cos(HdotXD)*glWt,axis=-1)       #real part; refBlk X ops x atoms; sum for G-L integration
     sinHA = np.sum(Fmod*HbH*np.sin(HdotXD)*glWt,axis=-1)       #imag part; ditto
-#    GSASIIpath.IPyBreak()
     return np.array([cosHA,sinHA])             # 2 x refBlk x SGops x atoms
     
@@ -1093 +1098 @@
     return np.sum(A,axis=0)+np.sum(B,axis=0)
     
-def posSawtooth(tau,Toff,slopes):
-    Tau = (tau-Toff)%1.
-    A = slopes[:,np.newaxis]*Tau
-    return A
-
+#def posSawtooth(tau,Toff,slopes):
+#    Tau = (tau-Toff)%1.
+#    A = slopes[:,np.newaxis]*Tau
+#    return A
+#
 def posZigZag(tau,Tmm,XYZmax):
     DT = Tmm[1]-Tmm[0]

trunk/GSASIIphsGUI.py

@@ -2387 +2387 @@
                 try:
                     val = float(Obj.GetValue())
-                    if waveType in ['ZigZag','Block'] and Stype == 'Spos' and ival < 2:
+                    if waveType in ['ZigZag','Block'] and Stype == 'Spos' and ival < 2 and not iwave:
                         if ival == 1: #Tmax
                             val = min(1.0,max(0.0,val))
@@ -2412 +2412 @@
             waveHead.Add(wx.StaticText(waveData,label=typeName+' modulation parameters: '),0,WACV)
             waveAdd = wx.CheckBox(waveData,label='Add wave?')
-            waveAdd.Bind(wx.EVT_CHECKBOX, OnAddWave)
-            Indx[waveAdd.GetId()] = [iatm,Stype]
-            waveHead.Add(waveAdd,0,WACV)
             waveAdd.Bind(wx.EVT_CHECKBOX, OnAddWave)
             Indx[waveAdd.GetId()] = [iatm,Stype]

trunk/GSASIIstrIO.py

@@ -917 +917 @@
         cx,ct,cs,cia = General['AtomPtrs']
         print >>pFile,'\n Modulation waves'
-        names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tzero','Xslope','Yslope','Zslope'],
+        names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tmin','Tmax','Xmax','Ymax','Zmax'],
             'Sadp':['U11sin','U22sin','U33sin','U12sin','U13sin','U23sin','U11cos','U22cos',
             'U33cos','U12cos','U13cos','U23cos'],'Smag':['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']}
@@ -928 +928 @@
                     print >>pFile,' atom: %s, site sym: %s, type: %s wave type: %s:'    \
                         %(at[ct-1],at[cs],Stype,AtomSS['waveType'])
+                for iw,wave in enumerate(Waves):                    
                     line = ''
-                    for item in names[Stype]:
-                        line += '%8s '%(item)
+                    if AtomSS['waveType'] in ['Block','ZigZag'] and Stype == 'Spos' and not iw:
+                        for item in names[Stype][6:]:
+                            line += '%8s '%(item)                        
+                    else:
+                        if Stype == 'Spos':
+                            for item in names[Stype][:6]:
+                                line += '%8s '%(item)
+                        else:
+                            for item in names[Stype]:
+                                line += '%8s '%(item)
                     print >>pFile,line
-                for wave in Waves:                    
                     line = ''
                     for item in wave[0]: