pyemaps 2.0.0__py3-none-any.whl

pyemaps/samples/si_stereo.py

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+
+"""
+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:       September 26th, 2022    
+"""
+
+import concurrent.futures
+from re import S
+from pyemaps import EMC, DPError,EMCError
+
+MAX_PROCWORKERS = 4
+
+def getStereo(cn, emc = EMC(), ckey='tilt'):
+    from pyemaps import Crystal as cr
+    
+    if cn is None:
+        return None
+    
+    cc = cr.from_builtin(cn)
+    
+    if ckey is None:
+        stereo = cc.generateStereo()
+        return cn, emc, stereo
+
+    if ckey == 'tilt':
+        stereo = cc.generateStereo(tilt = emc.tilt) 
+        return cn, emc, stereo
+    elif (ckey == 'zone'): 
+        stereo = cc.generateStereo(zone = emc.zone)
+        return cn, emc, stereo
+    else:
+        return None
+
+
+def generate_stereo(name = 'Silicon', ckey = 'tilt'):
+    '''
+    This routine demonstrate how to use pyemaps stereo module 
+    to generate stereodiagram
+    
+    : name: crystal name from builtin database
+    : ckey: emcontrol key name to change
+    
+    '''
+    
+    emclist = []
+    for i in range(-3,3): 
+        
+        if ckey == 'tilt':
+            emclist.append(EMC(tilt=(i*0.5, 0.0)))
+  
+        if ckey == 'zone':
+            emclist.append(EMC(zone=(i,-i,1)))
+
+    
+    fs = []
+    slist=[]
+    with concurrent.futures.ProcessPoolExecutor(max_workers=MAX_PROCWORKERS) as e:
+        
+        for ec in emclist:
+            fs.append(e.submit(getStereo, cn = name, emc = ec, ckey = ckey))
+
+        for f in concurrent.futures.as_completed(fs):
+            try:
+                _, emc, stereo = f.result()               
+            except Exception as e:
+                print('failed to generate stereodiagram with ' + str(e))
+                exit(1)
+            else:
+                slist.append((emc, stereo))  
+                    
+    #  sorting the list by controls
+    slist.sort(key=lambda x: x[0])
+
+    return slist
+def main():
+    from pyemaps import showStereo
+
+    # display in table format
+    stereoList = generate_stereo(ckey='tilt')
+    showStereo(stereoList, 
+               name='Silicon', 
+               layout='table',
+               iShow=True,
+               bClose=True, 
+               zLimit = 1)
+
+    # display in individual syereodiagram
+    stereoList = generate_stereo(ckey='zone')
+    showStereo(stereoList, 
+               name='Silicon',
+               iShow=True,
+               bClose=True, 
+               zLimit = 1)     
+if __name__ == '__main__':
+      main()

pyemaps/scattering/__init__.py

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+'''
+.. 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.
+
+.. ----
+
+'''
+
+# root directory for all emaps modules
+from emaps import sct

pyemaps/scattering/sct_dec.py

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+'''
+.. 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 Created:       May 07, 2022  
+
+'''
+import re
+from . import sct
+sct_symbtable = re.split(r'\s+', sct.elnams.tobytes().decode().strip())
+sct_cifsymbtable = re.split(r'\s+', sct.cifelnams.tobytes().decode().strip())
+

pyemaps/spg/__init__.py

@@ -0,0 +1,25 @@
+'''
+.. 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.
+
+.. ----
+
+'''
+
+from emaps import spgseek

pyemaps/spg/spg_dec.py

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+'''
+.. 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 Created:       May 07, 2022  
+
+'''
+from . import spgseek as spgra
+
+SPG_SYMMETRY_MAXCOL = spgra.getsymmetrymaxlen() #48
+
+SPG_SETTING_MAX = spgra.getspgallsettingmax() #6
+
+SPG_SYMMETRY_MAXLEN = spgra.getsymmetryitemlen() #20
+
+SPG_ITNUM_MAX = spgra.getspgitnum() #234
+
+SPG_ENTRY_MAX = spgra.getspgentrynum() #310
+
+def get_settingmax(num):
+    return spgra.getspgsettingmax(num)
+
+def get_settingmax(num):
+    return spgra.getspgsettingmax(num)
+
+def lookuphm(inum):
+    return(spgra.getspghm(inum))
+
+def getsymmetryxyz(sp, coords):
+    return spgra.getsymmetryxyz(sp[0], sp[1], coords)
+
+def validateSPG(num, iset):
+    if num < 1 or num > SPG_ITNUM_MAX:
+        return False
+
+    setting_max = get_settingmax(num)
+
+    if iset <1 or iset > setting_max:    
+        return False
+    
+    return True