rework launch of RMCProfile; add config var for RMCProfile location: not working on MacOS & not tested elsewhere

Author: briantoby

GSASII/GSASIIphsGUI.py

@@ -5740,7 +5740,7 @@ def OnReplacePhase(event):
         Constraints = G2frame.GPXtree.GetItemPyData(consId)
         # TODO: would be cleaner to just delete constraints w/phase data['pId']
         Constraints['Phase'] = []
-        del data['magPhases']
+        if 'magPhases' in data: del data['magPhases']
         data['MCSA'] = {'Models':
             [{'Type': 'MD', 'Coef': [1.0, False, [0.8, 1.2]], 'axis': [0, 0, 1]}],
             'Results': [], 'AtInfo': {}}
@@ -7716,11 +7716,13 @@ def AtomVarSizer():
                 RMCmisc['RMCnote'].SetLabel('Note that fullrmc is not installed or was not located')
 
     def OnSetupRMC(event):
+        written = lambda fil: print(f' {fil} written')
         generalData = data['General']
         if not G2frame.GSASprojectfile:     #force a project save
             G2frame.OnFileSaveas(event)
         dName = G2frame.LastGPXdir
         os.chdir(dName)
+        print(f'Writing input files in directory {dName!r}')
         if G2frame.RMCchoice == 'fullrmc':
             RMCPdict = data['RMC']['fullrmc']
             pName = G2frame.GSASprojectfile.split('.')[0] + '-' + generalData['Name']
@@ -7755,7 +7757,7 @@ def OnSetupRMC(event):
                 Size = data['Histograms'][histoName]['Size']
                 Mustrain = data['Histograms'][histoName]['Mustrain']
                 reset = False
-                print(G2pwd.MakeInst(PWDdata,pName,Size,Mustrain,RMCPdict['UseSampBrd'])+ ' written')
+                written(G2pwd.MakeInst(PWDdata,pName,Size,Mustrain,RMCPdict['UseSampBrd']))
                 backfile = G2pwd.MakeBack(PWDdata,pName)
                 if backfile is None:
                     print(' Chebyschev-1 background not used; no .back file written')
@@ -7764,20 +7766,20 @@ def OnSetupRMC(event):
                     G2frame.dataWindow.FRMCDataEdit.Enable(G2G.wxID_RUNRMC,False)
                     return
                 else:
-                    print(backfile+ ' written')
-                print(G2pwd.MakeBragg(PWDdata,pName,data)+ ' written')
+                    written(backfile)
+                written(G2pwd.MakeBragg(PWDdata,pName,data))
                 if RMCPdict['ReStart'][0]:
                     if os.path.isfile(pName+'.his6f'):
                         os.remove(pName+'.his6f')
                     RMC6f,reset = G2pwd.MakeRMC6f(PWDdata,pName,data,RMCPdict)
-                    print(RMC6f+ ' written')
+                    written(RMC6f)
                 fname = G2pwd.MakeRMCPdat(PWDdata,pName,data,RMCPdict)
                 if 'Error' in fname:
                     print(fname)
                     wx.MessageDialog(G2frame,fname,'Missing reflection list',wx.OK).ShowModal()
                     G2frame.dataWindow.FRMCDataEdit.Enable(G2G.wxID_RUNRMC,False)
                     return
-                print(fname+ ' written')
+                written(fname)
                 print('RMCProfile file build completed')
                 RMCPdict['ReStart'] = [False,False]
                 if reset:
@@ -7802,7 +7804,7 @@ def OnSetupRMC(event):
             if fname is None:
                 wx.MessageDialog(G2frame,'ERROR: failure to setup PDFfit; check console','PDFfit setup failure',wx.ICON_ERROR).ShowModal()
             else:
-                print(fname+ ' written')
+                written(fname)
                 print('PDFfit file build completed')
 
     def RunPDFfit(event):
@@ -8122,22 +8124,8 @@ def Runfullrmc(event):
     def RunRMCProfile(event):
         generalData = data['General']
         pName = generalData['Name'].replace(' ','_')
-        rmcfile = G2fil.find('rmcprofile.exe',GSASIIpath.path2GSAS2)
-        os_name = platform.system()
-        if os_name == "Darwin":
-            rmcexe = os.path.join(
-                "/Applications/RMCProfile.app/Contents/MacOS/exe/",
-                "rmcprofile.x"
-            )
-        else:
-            if rmcfile is None:
-                wx.MessageBox(''' RMCProfile is not correctly installed for use in GSAS-II
-        Obtain the zip file distribution from www.rmcprofile.org,
-        unzip it and place the RMCProfile main directory in the main GSAS-II directory ''',
-            caption='RMCProfile',style=wx.ICON_INFORMATION)
-                return
-            rmcexe = os.path.split(rmcfile)[0]
-        #print(rmcexe)
+        rmcfile = G2pwd.findrmcprofile()
+        
         wx.MessageBox(
             ' For use of RMCProfile, please cite:\n\n'+
             G2G.GetCite("RMCProfile"),
@@ -8169,32 +8157,40 @@ def RunRMCProfile(event):
                 break
 
         G2frame.OnFileSave(event)
-        print (' GSAS-II project saved')
+        print ('GSAS-II project saved')
         pName = generalData['Name'].replace(' ','_')
 
-        if os_name == "Darwin":
-            with open('runrmc.sh', 'w') as f:
+        if rmcfile is None:
+            wx.MessageBox('''RMCProfile is not correctly installed for use in GSAS-II
+        This software must be downloaded separately (from 
+        https://rmcprofile.ornl.gov/download). Install the rmcprofile or 
+        rmcprofile.exe file in a location where GSAS-II can find it 
+        (see config variable rmcprofile_exec in preferences.)''',
+            caption='RMCProfile',style=wx.ICON_INFORMATION)
+            return
+
+        if sys.platform == "darwin":
+            script_file = os.path.join(os.getcwd(), "runrmc.sh")
+            with open(script_file, 'w') as f:
                 f.write("#!/bin/bash\n")
-                f.write("cd " + os.getcwd() + "\n")
-                f.write(rmcexe + " " + pName + "\n")
+                f.write(f'cd "{os.getcwd()}"\n')
+                f.write(f'"{rmcfile}" "{pName}"\n')
             os.system("chmod +x runrmc.sh")
-            script_file = os.path.join(os.getcwd(), "runrmc.sh")
-            applescript_command = 'tell app "Terminal"\n'
-            applescript_command += "if not (exists window 1) then\n"
-            applescript_command += f'do script "source {script_file}"\n'
-            applescript_command += "else\n"
-            applescript_command += f'do script "source {script_file}"'
-            applescript_command += " in window 1\n"
-            applescript_command += "end if\nactivate\nend tell"
-            subp.Popen(['osascript', '-e', applescript_command])
+            ascript_file = os.path.join(os.getcwd(), "runrmc.script")
+            with open(ascript_file, 'w') as f:
+                f.write('tell application "Terminal"\n')
+                f.write(f'''  do script "echo 'Running RMCprofile'"\n''')
+                f.write(f'  do script "bash {script_file}" in window 1\n')
+                f.write("end tell\n")
+            subp.Popen(['osascript', ascript_file])
         else:
-            exstr = rmcexe+'\\rmcprofile.exe '+pName
-            batch = open('runrmc.bat','w')
-            batch.write('Title RMCProfile\n')
-            batch.write(exstr+'\n')
-            batch.write('pause\n')
-            batch.close()
-            subp.Popen('runrmc.bat',creationflags=subp.CREATE_NEW_CONSOLE)
+            script_file = os.path.join(os.getcwd(), "runrmc.bat")
+            with open(script_file,'w') as batch:
+                batch.write('Title RMCProfile\n')   # BHT: is Title a Windows command?
+                batch.write(f'"{rmcfile}" "{pName}"\n')
+                batch.write('pause\n')
+                batch.close()
+            subp.Popen(script_file,creationflags=subp.CREATE_NEW_CONSOLE)
 #        Proc.wait()     #for it to finish before continuing on
         UpdateRMC()
 

GSASII/GSASIIpwd.py

@@ -3430,6 +3430,51 @@ def MakeRMCPdat(PWDdata,Name,Phase,RMCPdict):
 #     dspaces = [0.5/np.sqrt(G2lat.calc_rDsq2(H,G)) for H in np.eye(3)]
 #     return min(dspaces)
 
+def findrmcprofile():
+    '''Find where RMCProfile is installed. Tries the following:
+
+         1. Returns the Config var `rmcprofile_exec`, if defined. This 
+            is the executable to run.
+         2. The path is checked for a RMCprofile image. Also checked are
+            the location where the GSAS-II Python files are found, 
+            the location where GSAS-II binaries are found, the current 
+            working directory and the location where the Python 
+            interpreter is found. On MacOS the commonly-used install 
+            locations of /Applications/RMCProfile.app/Contents/MacOS/exe/
+            and ~/Applications/RMCProfile.app/Contents/MacOS/exe/
+            are also checked. 
+
+    :returns: the full path to a python executable that is assumed to
+      have fullrmc installed or None, if it was not found.
+    '''
+    rmcprofile_exe = GSASIIpath.GetConfigValue('rmcprofile_exec')
+    if rmcprofile_exe is not None:
+        if is_exe(rmcprofile_exe):
+            return rmcprofile_exe
+        else:
+            print(f'Config var rmcprofile_exec defined as {rmcprofile_exe!r} but file not found or not exe.')
+    pathlist = os.environ["PATH"].split(os.pathsep)
+    for p in (GSASIIpath.path2GSAS2,GSASIIpath.binaryPath,os.getcwd(),
+                  os.path.split(sys.executable)[0]):
+        if p not in pathlist: pathlist.append(p)
+    if sys.platform == "win32":
+        lookfor = "rmcprofile.exe"
+    elif sys.platform == "darwin":
+        lookfor = "rmcprofile"
+        pathlist.insert(0,"/Applications/RMCProfile.app/Contents/MacOS/exe")
+        pathlist.insert(0,os.path.expanduser("~/Applications/RMCProfile.app/Contents/MacOS/exe"))
+    else:
+        lookfor = "rmcprofile"
+    for p in pathlist:
+        if not os.path.exists(p): continue
+        rmcprofile_exe = os.path.abspath(os.path.join(p,lookfor))
+        if is_exe(rmcprofile_exe):
+            if GSASIIpath.GetConfigValue('debug'):
+                print(f'rmcprofile found as {rmcprofile_exe!r}')
+            return rmcprofile_exe
+    if GSASIIpath.GetConfigValue('debug'):
+        print(f'rmcprofile not found. Path searched: {pathlist}')
+
 def findfullrmc():
     '''Find where fullrmc is installed. Tries the following:
 

GSASII/config_example.py

@@ -279,6 +279,21 @@
 if PDFfit2 can be imported into the current Python.
 '''
 
+rmcprofile_exec = None
+'''Defines the full path to a compiled executable for RMCProfile (downloaded
+from https://rmcprofile.ornl.gov/download) If None (the default), GSAS-II 
+will see if RMCProfile is found in the path (or for MacOS in the standard 
+install location of "/Applications/RMCProfile.app/Contents/MacOS/exe/rmcprofile"
+If that does not work, GSAS-II will search for an executable named rmcprofile 
+(or rmcprofile.exe on Windows) in the OS search path, as well as,
+the location where the GSAS-II Python files are found, 
+the location where GSAS-II binaries are found, the current 
+working directory and the location where the Python 
+interpreter is found. On MacOS, the commonly-used install 
+locations of /Applications/RMCProfile.app/Contents/MacOS/exe/ and
+~/Applications/RMCProfile.app/Contents/MacOS/exe/ are also checked.
+'''
+
 lastUpdateNotice = 0
 '''Defines the version number for the last update notice that has been 
 shown. This should not need to be changed manually.