Changeset 1122

Timestamp:

Oct 24, 2013 4:18:38 PM (10 years ago)

Author:

vondreele

Message:

rename ASCIImap to just map
add export of ccp4 maps

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• exports/G2export_map.py (moved) (moved from trunk/exports/G2export_ASCIImap.py) (4 diffs)

trunk/GSASIIIO.py

@@ -1866 +1866 @@
             for phasenam in sorted(self.Phases):
                 phasedict = self.Phases[phasenam] # pointer to current phase info            
-                print phasedict['General']['Map'].keys()
                 if len(phasedict['General']['Map'].get('rho',[])):
                     mapPhases.append(phasenam)

trunk/exports/G2export_map.py

@@ -13 +13 @@
 import os.path
 import GSASIIpath
+import numpy as np
 GSASIIpath.SetVersionNumber("$Revision$")
 import GSASIIIO as G2IO
@@ -46 +47 @@
         self.loadTree()
         if self.ExportSelect( # set export parameters
-            AskFile=True     # prompt the user for a file name
+            AskFile=True          # prompt the user for a file name
             ): return 
         for phasenam in self.phasenam:
@@ -53 +54 @@
             if not len(rho):
                 return
+            print self.filename
             self.OpenFile(self.filename)
             self.Write("Map of Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile))
@@ -68 +70 @@
             self.CloseFile()
             return
+
+class ExportMapCCP4(G2IO.ExportBaseclass):
+    import os
+    '''Used to create a text file for a phase
+
+    :param wx.Frame G2frame: reference to main GSAS-II frame
+    '''
+    def __init__(self,G2frame):
+        super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__
+            G2frame=G2frame,
+            formatName = 'CCP4 map file',
+            extension='.map',
+            longFormatName = 'Export CCP4 .map file'
+            )
+        self.exporttype = ['map']
+        self.multiple = False 
+
+    # Tools for file writing. 
+    def OpenFile(self,fil=None):
+        '''Open the output file as binary
+
+        :param str fil: The name of the file to open. If None (default)
+          the name defaults to self.filename.
+        :returns: the file object opened by the routine which is also
+          saved as self.fp
+        '''
+        if not fil:
+            fil = self.filename
+        self.fp = open(fil,'wb')
+        return self.fp
+        
+    def Write(self,data,dtype):
+        import struct
+        '''write a block of output
+
+        :param data: the data to be written. 
+        '''
+        self.fp.write(struct.pack(dtype,data))
+        
+    def Exporter(self,event=None):
+        '''Export a map as a text file
+        '''
+        # the export process starts here
+        self.InitExport(event)
+        # load all of the tree into a set of dicts
+        self.loadTree()
+        if self.ExportSelect( # set export parameters
+            AskFile=False     # I'll make the file name
+            ): return 
+        for phasenam in self.phasenam:
+            phasedict = self.Phases[phasenam] # pointer to current phase info 
+            mapData = phasedict['General']['Map']
+            rho = mapData.get('rho',[])
+            
+            if not len(rho):
+                return
+            cell = phasedict['General']['Cell'][1:7]
+            nx,ny,nz = rho.shape
+            filename,ext = os.path.splitext(self.filename)
+            self.filename = filename+'_'+phasenam+'_'+mapData['MapType']+ext
+            self.OpenFile(self.filename)
+            for n in rho.shape: self.Write(n,'i')  #nX,nY,nZ
+            self.Write(2,'i')           #mode=2 float map
+            for i in [0,0,0]: self.Write(i,'i')    #1st position on x,y,z
+            for n in rho.shape: self.Write(n,'i')  #nX,nY,nZ
+            for c in cell: self.Write(c,'f')
+            for i in [1,2,3]: self.Write(i,'i')    #axes order = x,y,z
+            self.Write(np.min(rho),'f')
+            self.Write(np.max(rho),'f')
+            self.Write(np.mean(rho),'f')
+            self.Write(0,'i')
+            for i in range(24,53):
+                self.Write(0,'i')
+            for s in ['M','A','P',' ']: self.Write(s,'s')
+            self.Write(0x44410000,'i')
+            self.Write(np.std(rho),'f')
+            for i in range(56,257):
+                self.Write(0,'i')
+            for x in rho.flatten('F'):
+                self.Write(x,'f')
+            print('map from Phase '+str(phasenam)+' written to file '+str(self.filename))
+            self.CloseFile()
+            return