pyemaps 2.0.0__py3-none-any.whl

pyemaps/ddiffs.py

@@ -0,0 +1,147 @@
+'''
+
+.. This file is part of pyEMAPS
+ 
+.. ----
+
+.. pyEMAPS is free software. You can redistribute it and/or modify 
+.. it under the terms of the GNU General Public License as published 
+.. by the Free Software Foundation, either version 3 of the License, 
+.. or (at your option) any later version..
+
+.. pyEMAPS is distributed in the hope that it will be useful,
+.. but WITHOUT ANY WARRANTY; without even the implied warranty of
+.. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+.. GNU General Public License for more details.
+
+.. You should have received a copy of the GNU General Public License
+.. along with pyEMAPS.  If not, see `<https://www.gnu.org/licenses/>`_.
+
+.. Contact supprort@emlabsoftware.com for any questions and comments.
+
+.. ----
+
+.. Author:     EMLab Solutions, Inc.
+.. Date:       July 17, 2022    
+
+'''
+
+from . import EMC
+from . import BlochListError
+
+BLOCH_TOLERANCE = 1.0e-04
+
+class BlochImgs:
+
+    '''
+    list of Bloch image objects and its associated controls 
+
+    '''
+    def __init__(self, name):
+        
+        setattr(self, 'name', name)
+        setattr(self, 'blochList', [])
+
+    @property
+    def name(self):
+        return self._name
+
+    @property
+    def blochList(self):
+        return self._blochList
+
+    @name.setter
+    def name(self, n):
+        if not isinstance(n, str) or len(n) == 0:
+            raise BlochListError('crystal name invalid')
+        
+        self._name = n
+
+    @blochList.setter
+    def blochList(self, bl):
+        if not isinstance(bl, list):
+            raise BlochListError('invalid input DP list')
+
+        for emc, b in bl:
+            if not isinstance(emc, EMC) or \
+                not hasattr(b, "__len__") or \
+                b.ndim != 2:
+                raise BlochListError('invalid data found in bloch imgage list')
+
+        self._blochList = bl
+
+    # Adding new diffraction patterns
+    def add(self, emc, b):
+        if not isinstance(emc, EMC) or \
+           not hasattr(b, "__len__") or \
+           b.ndim != 2:
+            raise BlochListError('failed to add Bloch image object')
+
+        self._blochList.append((emc, b))
+    
+    def sort(self):
+
+        '''
+
+        Sort the bloch simulation results by controls
+
+        '''
+        self._blochList.sort(key=lambda x: x[0])
+                
+    def __getitem__(self, key):
+
+        '''
+
+        Array like method for retrieving DP
+        
+        '''
+        
+        return self._blochList[key]
+    
+    def __contains__(self, emc, b):
+        '''
+
+        Given a dynamic image in 2-d array and corresponding simulation controls,
+        test if the pair is part of dynamic diffraction paterns list. Internal
+        function used for == operator overload.
+
+        '''
+        if not isinstance(emc, EMC) or \
+           not hasattr(b, "__len__") or \
+           b.ndim != 2:
+            raise BlochListError('invalid Bloch image object')
+        
+        import numpy as np
+        
+        shape_given = b.shape
+        
+        for (e,c) in self._blochList:
+            if e != emc or c.shape != shape_given:
+                continue
+            if np.allclose(c, b, atol=BLOCH_TOLERANCE): 
+                return True
+        
+        return False
+    
+    def __eq__(self, other):
+        '''
+        
+        Overloading == operator for the class
+
+        '''
+        if len(self._blochList) != len(other.blochList):
+            print(f'Dimension of bloch image differs')
+            return False
+        
+        if self._name != other._name:
+            print(f'Name of bloch image differs')
+            return False
+        
+        if len(self._blochList) != len(other.blochList):
+            return False
+        
+        for (e,b) in self._blochList:
+            if not other.__contains__(e,b):
+                print(f'Current bloch image differs from baseline')
+                return False
+        return True

pyemaps/diffract/__init__.py

@@ -0,0 +1,70 @@
+'''
+.. This file is part of pyEMAPS
+ 
+.. ----
+
+.. pyEMAPS is free software. You can redistribute it and/or modify 
+.. it under the terms of the GNU General Public License as published 
+.. by the Free Software Foundation, either version 3 of the License, 
+.. or (at your option) any later version..
+
+.. pyEMAPS is distributed in the hope that it will be useful,
+.. but WITHOUT ANY WARRANTY; without even the implied warranty of
+.. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+.. GNU General Public License for more details.
+
+.. You should have received a copy of the GNU General Public License
+.. along with pyEMAPS.  If not, see `<https://www.gnu.org/licenses/>`_.
+
+.. Contact supprort@emlabsoftware.com for any questions and comments.
+
+.. ----
+
+'''
+
+# import all pyemaps simulation modules
+try:
+    from emaps import dif
+except ImportError as e:
+    print(f'Failed to find pyemas simulation modules')
+    print(f'Please make sure emaps python package is installed')
+    raise ValueError('')
+
+#check other modules existence
+try:
+    from emaps import dpgen
+
+except ImportError as e:
+    pass
+
+try:
+    from emaps import csf
+
+except ImportError as e:
+    pass
+
+try:
+    from emaps import powder
+
+except ImportError as e:
+    pass
+
+try:
+    from emaps import bloch
+
+except ImportError as e:
+    pass
+
+try:
+    from emaps import stereo
+
+except ImportError as e:
+    pass
+
+
+try:
+    from emaps import mxtal
+
+except ImportError as e:
+    print(f'no mxtal module found in simulation module')
+