Changeset 2216
- Timestamp:
- Apr 15, 2016 2:57:57 PM (7 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIphsGUI.py
r2212 r2216 44 44 import GSASIIIO as G2IO 45 45 import GSASIIstrMain as G2stMn 46 import GSASIIstrIO as G2strIO 46 47 import GSASIImath as G2mth 47 48 import GSASIIpwd as G2pwd … … 2587 2588 2588 2589 def OnImportLayer(event): 2589 print 'Import atoms for a layer - TBD' 2590 #from where? DIFFaX files? other phases? NB: transformation issues 2591 event.Skip() 2590 dlg = wx.FileDialog(G2frame, 'Choose GSAS-II project file', 2591 wildcard='GSAS-II project file (*.gpx)|*.gpx',style=wx.OPEN| wx.CHANGE_DIR) 2592 try: 2593 if dlg.ShowModal() == wx.ID_OK: 2594 GPXFile = dlg.GetPath() 2595 phaseNames = G2strIO.GetPhaseNames(GPXFile) 2596 finally: 2597 dlg.Destroy() 2598 dlg = wx.SingleChoiceDialog(G2frame,'Phase to use for layer','Select',phaseNames) 2599 if dlg.ShowModal() == wx.ID_OK: 2600 sel = dlg.GetSelection() 2601 PhaseName = phaseNames[sel] 2602 else: 2603 return 2604 Phase = G2strIO.GetAllPhaseData(GPXFile,PhaseName) 2605 #need cell compatibility check here 2606 Layer = {'Name':Phase['General']['Name'],'SameAs':'','Symm':'None'} 2607 cx,ct,cs,cia = Phase['General']['AtomPtrs'] 2608 atoms = Phase['Atoms'] 2609 Atoms = [] 2610 for atom in atoms: 2611 x,y,z,f = atom[cx:cx+4] 2612 u = atom[cia+1] 2613 if not u: u = 0.01 2614 Atoms.append([atom[ct-1],atom[ct],x,y,z,f,u]) 2615 if atom[ct] not in data['Layers']['AtInfo']: 2616 data['Layers']['AtInfo'][atom[ct]] = G2elem.GetAtomInfo(atom[ct]) 2617 Layer['Atoms'] = Atoms 2618 data['Layers']['Layers'].append(Layer) 2619 Trans = data['Layers']['Transitions'] 2620 if len(Trans): 2621 Trans.append([[0.,0.,0.,0.,'',False] for trans in Trans]) 2622 for trans in Trans: 2623 trans.append([0.,0.,0.,0.,'',False]) 2624 else: 2625 Trans = [[[1.,0.,0.,0.,'',False],],] 2626 data['Layers']['Transitions'] = Trans 2627 UpdateLayerData() 2592 2628 2593 2629 def LayerSizer(il,Layer): -
trunk/GSASIIplot.py
r2212 r2216 67 67 Gkrho = unichr(0x03C1) 68 68 nxs = np.newaxis 69 # GSASIIpath.IPyBreak() 69 70 70 71 class _tabPlotWin(wx.Panel): … … 6046 6047 newXYZ = np.concatenate((newXYZ,XYZ)) 6047 6048 XYZ = newXYZ 6048 na = int(8./cell[0])6049 nb = int(8./cell[1])6050 if any([na,nb]):6051 nunit = [na,nb,0]6052 indA = range(-na,na)6053 indB = range(-nb,nb)6054 Units = np.array([[h,k,0] for h in indA for k in indB])6055 newXYZ = np.zeros((0,3))6056 for unit in Units:6057 newXYZ = np.concatenate((newXYZ,unit+XYZ))6058 if len(Units):6059 AtNames *= len(Units)6060 AtTypes *= len(Units)6061 XYZ = newXYZ 6049 na = max(int(8./cell[0]),1) 6050 nb = max(int(8./cell[1]),1) 6051 nunit = [na,nb,0] 6052 indA = range(-na,na) 6053 indB = range(-nb,nb) 6054 Units = np.array([[h,k,0] for h in indA for k in indB]) 6055 newXYZ = np.zeros((0,3)) 6056 for unit in Units: 6057 newXYZ = np.concatenate((newXYZ,unit+XYZ)) 6058 if len(Units): 6059 AtNames *= len(Units) 6060 AtTypes *= len(Units) 6061 XYZ = newXYZ 6062 # GSASIIpath.IPyBreak() 6062 6063 6063 6064 Bonds = FindBonds(AtTypes,XYZ)
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