Changeset 934 for trunk/GSASIIplot.py

Timestamp:

May 28, 2013 4:29:16 PM (10 years ago)

Author:

vondreele

Message:

changes for MC/SA

File:

• trunk/GSASIIplot.py (modified) (6 diffs)

trunk/GSASIIplot.py

@@ -2618 +2618 @@
     testRBObj = data.get('testRBObj',{})
     rbObj = testRBObj.get('rbObj',{})
+    MCSA = data.get('MCSA',{})
+    mcsaModels = []
+    if len(MCSA):
+        mcsaModels = MCSA['Models']
     drawAtoms = drawingData.get('Atoms',[])
     mapData = {}
@@ -3464 +3468 @@
                 RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
                 RenderLabel(x,y,z,name,0.2,Or)
+        if len(mcsaModels) > 1 and pageName == 'MC/SA':             #skip the default MD entry
+            XYZ,atTypes = G2mth.UpdateMCSAxyz(Bmat,mcsaModels,MCSA.get('rbData',{}))
+            rbBonds = FindPeaksBonds(XYZ)
+            for ind,[x,y,z] in enumerate(XYZ):
+                aType = atTypes[ind]
+                name = aType+str(ind)
+                color = np.array(MCSA['AtInfo'][aType][1])
+                RenderSphere(x,y,z,0.2,color/255.)
+                RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
+                RenderLabel(x,y,z,name,0.2,Or)
         if Backbones:
             for chain in Backbones:
@@ -3554 +3568 @@
         Bonds = FindBonds(XYZ)
     elif rbType == 'Residue':
-        atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['atNames'])]
+#        atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['atNames'])]
+        atNames = rbData['atNames']
         XYZ = np.copy(rbData['rbXYZ'])      #don't mess with original!
         Seq = rbData['rbSeq']
@@ -3610 +3625 @@
     def SetLights():
         glEnable(GL_DEPTH_TEST)
-        glShadeModel(GL_SMOOTH)
+        glShadeModel(GL_FLAT)
         glEnable(GL_LIGHTING)
         glEnable(GL_LIGHT0)
@@ -3752 +3767 @@
         glMultMatrixf(matRot.T)
         RenderUnitVectors(0.,0.,0.)
-        radius = 0.4
+        radius = 0.2
         for iat,atom in enumerate(XYZ):
             x,y,z = atom
@@ -3758 +3773 @@
             color = np.array(CL)/255.
             RenderSphere(x,y,z,radius,color)
-            RenderBonds(x,y,z,Bonds[iat],0.1,color)
+            RenderBonds(x,y,z,Bonds[iat],0.05,color)
             RenderLabel(x,y,z,atNames[iat],radius)
         Page.canvas.SwapBuffers()