Package schrodinger :: Package application :: Package desmond :: Module energygroup :: Class EnergyGroupAnalysis
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Class EnergyGroupAnalysis

Instance Methods [hide private]
 
__init__(self, cst, trjfile, orig_cfgfile, groups)
 
getGroups(self)
Return energy groups.
 
getEnergyTimeSeries(self)
 
_prepareCfg(self, orig_cfgfile, new_cfgfile, cmsfile, trjfile, outputfile)
Prepare a config file for vrun using backend config file.
 
_prepareCmsfile(self, cst, cmsfile, groups)
Create a cms file for vrun based on group definition.
 
_launchVrun(self, cfgfile, cmsfile)
Launch vrun to evaluate energy.
 
_parseOutput(self, filename, groups)
Parse output from vrun to retrieve energy.
 
_calcEnergy(self)
Class Variables [hide private]
  energy_term_pattern = '(angle|dihedral|far_exclusion|far_terms...
  floating_number_pattern = '([-+]?\\b(?:[0-9]*\\.)?[0-9]+(?:[eE...
Class Variable Details [hide private]

energy_term_pattern

Value:
'(angle|dihedral|far_exclusion|far_terms|nonbonded_elec|nonbonded_vdw|\
pair_elec|pair_vdw|stretch|Total)'

floating_number_pattern

Value:
'([-+]?\\b(?:[0-9]*\\.)?[0-9]+(?:[eE][-+]?[0-9]+)?\\b)'