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Commit 9cc47a46 authored by Berk Onat's avatar Berk Onat
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Added Python evaluation function to Dictionary

parent f931230c
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Inline Side-by-side
parser/parser-amber/AMBERDictionary.py
View file @ 9cc47a46
......@@ -574,30 +574,30 @@ def get_updateDictionary(self, defname):
sampling = {
'ensemble_type' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '1']],
{'test' : [['imin', '== 1']],
'assign' : 'minimization'},
{'test' : [['imin', '==', '0'],
['ntt', '==', '0']],
{'test' : [['imin', '== 0'],
['ntt', '== 0']],
'assign' : 'NVE'},
{'test' : [['imin', '==', '0'],
['ntt', '>', '0'],
['ntt', '<', '3']],
{'test' : [['imin', '== 0'],
['ntt', '> 0'],
['ntt', '< 3']],
'assign' : 'NVT'},
{'test' : [['imin', '==', '0'],
['ntp', '>', '0'],
['ntt', '<', '3']],
{'test' : [['imin', '== 0'],
['ntp', '> 0'],
['ntt', '< 3']],
'assign' : 'NPT'},
{'test' : [['imin', '==', '0'],
['ntt', '==', '3']],
{'test' : [['imin', '== 0'],
['ntt', '== 3']],
'assign' : 'Langevin'}
],
lookupdict=self.cntrlDict
),
'sampling_method' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '1']],
{'test' : [['imin', '== 1']],
'assign' : 'geometry_optimization'},
{'test' : [['imin', '==', '0']],
{'test' : [['imin', '== 0']],
'assign' : 'molecular_dynamics'}
],
lookupdict=self.cntrlDict
......@@ -615,20 +615,20 @@ def get_updateDictionary(self, defname):
# 'geometry_optimization_geometry_change' : MetaInfoMap(startpage),
'geometry_optimization_method' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '1'],
['ntmin', '==', '0']],
{'test' : [['imin', '== 1'],
['ntmin', '== 0']],
'assign' : 'CG'},
{'test' : [['imin', '==', '1'],
['ntmin', '==', '1']],
{'test' : [['imin', '== 1'],
['ntmin', '== 1']],
'assign' : 'SD + CG'},
{'test' : [['imin', '==', '1'],
['ntmin', '==', '2']],
{'test' : [['imin', '== 1'],
['ntmin', '== 2']],
'assign' : 'XMIN'},
{'test' : [['imin', '==', '1'],
['ntmin', '==', '3']],
{'test' : [['imin', '== 1'],
['ntmin', '== 3']],
'assign' : 'LMOD'},
{'test' : [['imin', '==', '1'],
['ntmin', '==', '4']],
{'test' : [['imin', '== 1'],
['ntmin', '== 4']],
'assign' : 'LMOD'},
],
lookupdict=self.cntrlDict
......@@ -636,37 +636,37 @@ def get_updateDictionary(self, defname):
# 'geometry_optimization_threshold_force' : MetaInfoMap(startpage),
'settings_barostat' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '0'],
['ntp', '!=', '0'],
['barostat', '==', '1']],
{'test' : [['imin', '== 0'],
['ntp', '!= 0'],
['barostat', '== 1']],
'assign' : 'Berendsen'},
{'test' : [['imin', '==', '0'],
['ntp', '!=', '0'],
['barostat', '==', '2']],
{'test' : [['imin', '== 0'],
['ntp', '!= 0'],
['barostat', '== 2']],
'assign' : 'Monte Carlo barostat'}
],
lookupdict=self.cntrlDict
),
'settings_integrator' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '0']],
{'test' : [['imin', '== 0']],
'assign' : 'verlet'},
{'test' : [['imin', '==', '1']],
{'test' : [['imin', '== 1']],
'assign' : 'minimization'}
],
lookupdict=self.cntrlDict
),
'settings_thermostat' : MetaInfoMap(startpage,
depends=[
{'test' : [['imin', '==', '0'], ['ntt', '==', '1']],
{'test' : [['imin', '== 0'], ['ntt', '== 1']],
'assign' : 'Constant Temperature Scaling with weak-coupling'},
{'test' : [['imin', '==', '0'], ['ntt', '==', '2']],
{'test' : [['imin', '== 0'], ['ntt', '== 2']],
'assign' : 'Andersen-like'},
{'test' : [['imin', '==', '0'], ['ntt', '==', '3']],
{'test' : [['imin', '== 0'], ['ntt', '== 3']],
'assign' : 'Langevin'},
{'test' : [['imin', '==', '0'], ['ntt', '==', '9']],
{'test' : [['imin', '== 0'], ['ntt', '== 9']],
'assign' : 'Optimized Isokinetic Nose-Hoover'},
{'test' : [['imin', '==', '0'], ['ntt', '==', '10']],
{'test' : [['imin', '== 0'], ['ntt', '== 10']],
'assign' : 'RESPA Stochastic Isokinetic Nose-Hoover'}
],
lookupdict=self.cntrlDict
......
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