Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

.gitignore

@@ -1,3 +1,4 @@
+.noH5py
 *.pyc
 *.mod
 *.o

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2011-16 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-17 Max-Planck-Institut für Eisenforschung GmbH
 
 This program is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by

VERSION

@@ -1 +1 @@
-v2.0.1-390-g2fb97df
+v2.0.1-404-g709c8c2

code/lattice.f90

@@ -1716,7 +1716,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
          lattice_trans_C66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase))
          do i = 1_pInt, 6_pInt
            if (abs(lattice_trans_C66(i,i,myPhase))<tol_math_check) &
-           call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
+           call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip" in fcc-->bcc transformation')
          enddo
        case (LATTICE_hex_ID)
          c11bar = (lattice_C66(1,1,myPhase) + lattice_C66(1,2,myPhase) + 2.0_pReal*lattice_C66(4,4,myPhase))/2.0_pReal
@@ -1749,7 +1749,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
          lattice_trans_C66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_trans_C3333(1:3,1:3,1:3,1:3,myPhase))
          do i = 1_pInt, 6_pInt
            if (abs(lattice_trans_C66(i,i,myPhase))<tol_math_check) &
-           call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
+           call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip" in fcc-->hex transformation')
          enddo
      end select
  end select

installation/mods_Abaqus/abaqus_v6.env

@@ -58,4 +58,4 @@ ask_delete=OFF
 
 # Remove the temporary names from the namespace
 del fortCmd
-
+del DAMASKVERSION

installation/mods_Abaqus/abaqus_v6_serial.env

@@ -58,4 +58,4 @@ ask_delete=OFF
 
 # Remove the temporary names from the namespace
 del fortCmd
-
+del DAMASKVERSION

lib/damask/test/test.py

@@ -203,58 +203,63 @@ class Test():
         shutil.copy2(source,target)
       except:
         logging.critical('error copying {} to {}'.format(source,target))
+        raise
 
 
   def copy_Reference2Current(self,sourcefiles=[],targetfiles=[]):
 
     if len(targetfiles) == 0: targetfiles = sourcefiles
-    for i,file in enumerate(sourcefiles):
+    for i,f in enumerate(sourcefiles):
       try:
-        shutil.copy2(self.fileInReference(file),self.fileInCurrent(targetfiles[i]))
+        shutil.copy2(self.fileInReference(f),self.fileInCurrent(targetfiles[i]))
       except:
-        logging.critical('Reference2Current: Unable to copy file "{}"'.format(file))
+        logging.critical('Reference2Current: Unable to copy file "{}"'.format(f))
+        raise
 
 
   def copy_Base2Current(self,sourceDir,sourcefiles=[],targetfiles=[]):
 
     source=os.path.normpath(os.path.join(self.dirBase,'../../..',sourceDir))
     if len(targetfiles) == 0: targetfiles = sourcefiles
-    for i,file in enumerate(sourcefiles):
+    for i,f in enumerate(sourcefiles):
       try:
-        shutil.copy2(os.path.join(source,file),self.fileInCurrent(targetfiles[i]))
+        shutil.copy2(os.path.join(source,f),self.fileInCurrent(targetfiles[i]))
       except:
-        logging.error(os.path.join(source,file))
+        logging.error(os.path.join(source,f))
-        logging.critical('Base2Current: Unable to copy file "{}"'.format(file))
+        logging.critical('Base2Current: Unable to copy file "{}"'.format(f))
+        raise
 
 
   def copy_Current2Reference(self,sourcefiles=[],targetfiles=[]):
 
     if len(targetfiles) == 0: targetfiles = sourcefiles
-    for i,file in enumerate(sourcefiles):
+    for i,f in enumerate(sourcefiles):
       try:
-        shutil.copy2(self.fileInCurrent(file),self.fileInReference(targetfiles[i]))
+        shutil.copy2(self.fileInCurrent(f),self.fileInReference(targetfiles[i]))
       except:
-        logging.critical('Current2Reference: Unable to copy file "{}"'.format(file))
+        logging.critical('Current2Reference: Unable to copy file "{}"'.format(f))
+        raise
 
 
   def copy_Proof2Current(self,sourcefiles=[],targetfiles=[]):
 
     if len(targetfiles) == 0: targetfiles = sourcefiles
-    for i,file in enumerate(sourcefiles):
+    for i,f in enumerate(sourcefiles):
       try:
-        shutil.copy2(self.fileInProof(file),self.fileInCurrent(targetfiles[i]))
+        shutil.copy2(self.fileInProof(f),self.fileInCurrent(targetfiles[i]))
       except:
-        logging.critical('Proof2Current: Unable to copy file "{}"'.format(file))
+        logging.critical('Proof2Current: Unable to copy file "{}"'.format(f))
+        raise
 
 
   def copy_Current2Current(self,sourcefiles=[],targetfiles=[]):
 
-    for i,file in enumerate(sourcefiles):
+    for i,f in enumerate(sourcefiles):
       try:
-        shutil.copy2(self.fileInReference(file),self.fileInCurrent(targetfiles[i]))
+        shutil.copy2(self.fileInReference(f),self.fileInCurrent(targetfiles[i]))
       except:
-        logging.critical('Current2Current: Unable to copy file "{}"'.format(file))
+        logging.critical('Current2Current: Unable to copy file "{}"'.format(f))
-
+        raise
 
   def execute_inCurrentDir(self,cmd,streamIn=None):
 

processing/pre/geom_addPrimitive.py

@@ -9,8 +9,6 @@ import damask
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
-oversampling = 2.
-
 #--------------------------------------------------------------------------------------------------
 #                                MAIN
 #--------------------------------------------------------------------------------------------------
@@ -50,14 +48,17 @@ parser.add_option(     '--degrees',     dest='degrees', action='store_true',
                   help = 'angle is given in degrees [%default]')
 parser.add_option(     '--nonperiodic', dest='periodic', action='store_false',
                   help = 'wrap around edges [%default]')
-
+parser.add_option(     '--voxelspace',  dest='voxelspace', action='store_true',
+                  help = '-c and -d are given in (0 to grid) coordinates instead of (origin to origin+size) \
+coordinates [%default]')
 parser.set_defaults(center = [0,0,0],
                     fill = 0,
                     quaternion = [],
                     angleaxis = [],
                     degrees = False,
                     exponent = [1e10,1e10,1e10], # box shape by default
-                    periodic = True
+                    periodic = True,
+                    voxelspace = False
                    )
 
 (options, filenames) = parser.parse_args()
@@ -73,6 +74,7 @@ else:
   rotation = damask.Quaternion()
 
 options.center = np.array(options.center)
+options.dimension = np.array(options.dimension)
 
 # --- loop over input files -------------------------------------------------------------------------
 if filenames == []: filenames = [None]
@@ -119,16 +121,42 @@ for name in filenames:
   
   # If we have a negative dimension, make it an ellipsoid for backwards compatibility
   options.exponent = np.where(np.array(options.dimension) > 0, options.exponent, 2)
-  
   microstructure = microstructure.reshape(info['grid'],order='F')
   
+  # coordinates given in real space (default) vs voxel space
+  if not options.voxelspace:
+    options.center += info['origin']
+    options.center    *= np.array(info['grid']) / np.array(info['size'])
+    options.dimension *= np.array(info['grid']) / np.array(info['size'])
+
   size = microstructure.shape  
 
-  if options.periodic: # use padding to achieve periodicity
   # change to coordinate space where the primitive is the unit sphere/cube/etc
-    (Y, X, Z) = np.meshgrid(np.arange(-size[0], 2*size[0], dtype=np.float64), 
+  if options.periodic: # use padding to achieve periodicity
-                            np.arange(-size[1], 2*size[1], dtype=np.float64), 
+    (X, Y, Z) = np.meshgrid(np.arange(-size[0]/2, (3*size[0])/2, dtype=np.float32), # 50% padding on each side 
-                            np.arange(-size[2], 2*size[2], dtype=np.float64))
+                            np.arange(-size[1]/2, (3*size[1])/2, dtype=np.float32), 
+                            np.arange(-size[2]/2, (3*size[2])/2, dtype=np.float32),
+                            indexing='ij')
+    # Padding handling
+    X = np.roll(np.roll(np.roll(X,
+            -size[0]/2, axis=0), 
+            -size[1]/2, axis=1), 
+            -size[2]/2, axis=2)
+    Y = np.roll(np.roll(np.roll(Y,
+            -size[0]/2, axis=0), 
+            -size[1]/2, axis=1), 
+            -size[2]/2, axis=2)
+    Z = np.roll(np.roll(np.roll(Z,
+            -size[0]/2, axis=0), 
+            -size[1]/2, axis=1), 
+            -size[2]/2, axis=2)
+  else: # nonperiodic, much lighter on resources
+    # change to coordinate space where the primitive is the unit sphere/cube/etc
+    (X, Y, Z) = np.meshgrid(np.arange(0, size[0], dtype=np.float32), 
+                            np.arange(0, size[1], dtype=np.float32), 
+                            np.arange(0, size[2], dtype=np.float32),
+                            indexing='ij')
+    
   # first by translating the center onto 0, 0.5 shifts the voxel origin onto the center of the voxel
   X -= options.center[0] - 0.5
   Y -= options.center[1] - 0.5
@@ -141,14 +169,16 @@ for name in filenames:
   Y /= options.dimension[1] * 0.5
   Z /= options.dimension[2] * 0.5
     
+
  # High exponents can cause underflow & overflow - loss of precision is okay here, we just compare it to 1, so +infinity and 0 are fine
   old_settings = np.seterr()
   np.seterr(over='ignore', under='ignore')
   
+  if options.periodic: # use padding to achieve periodicity
     inside = np.zeros(size, dtype=bool)
-    for i in range(3):
+    for i in range(2):
-      for j in range(3):
+      for j in range(2):
-        for k in range(3):
+        for k in range(2):
           inside = inside | ( # Most of this is handling the padding
                 np.abs(X[size[0] * i : size[0] * (i+1),
                          size[1] * j : size[1] * (j+1),
@@ -161,33 +191,13 @@ for name in filenames:
                          size[2] * k : size[2] * (k+1)])**options.exponent[2] < 1)
     
     microstructure = np.where(inside, options.fill, microstructure)   
-    np.seterr(**old_settings) # Reset warnings to old state
 
   else: # nonperiodic, much lighter on resources
-    # change to coordinate space where the primitive is the unit sphere/cube/etc
-    (Y, X, Z) = np.meshgrid(np.arange(0, size[0], dtype=np.float64), 
-                            np.arange(0, size[1], dtype=np.float64), 
-                            np.arange(0, size[2], dtype=np.float64))
-    # first by translating the center onto 0, 0.5 shifts the voxel origin onto the center of the voxel
-    X -= options.center[0] - 0.5
-    Y -= options.center[1] - 0.5
-    Z -= options.center[2] - 0.5
-    # and then by applying the quaternion (the implementation of quat. does q*v*q.conj)
-    # this should be rotation.conjugate() * (X,Y,Z), but it is this way for backwards compatibility with the older version of this script
-    (X, Y, Z) = rotation * (X, Y, Z)
-    # and finally by scaling (we don't worry about options.dimension being negative, np.abs occurs on the microstructure = np.where... line)
-    X /= options.dimension[0] * 0.5
-    Y /= options.dimension[1] * 0.5
-    Z /= options.dimension[2] * 0.5
-    
-    # High exponents can cause underflow & overflow - loss of precision is okay here, we just compare it to 1, so +infinity and 0 are fine
-    old_settings = np.seterr()
-    np.seterr(over='ignore', under='ignore')
     microstructure = np.where(np.abs(X)**options.exponent[0] +
                               np.abs(Y)**options.exponent[1] +
                               np.abs(Z)**options.exponent[2] < 1, options.fill, microstructure)
-    np.seterr(**old_settings) # Reset warnings to old state
 
+  np.seterr(**old_settings) # Reset warnings to old state
   newInfo['microstructures'] = microstructure.max()
 
 # --- report ---------------------------------------------------------------------------------------