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cpc.lib.gromacs.mdrun Namespace Reference

Classes

class  MdrunError
 
class  GromacsError
 
class  TrajFileCollection
 

Functions

def extractConf
 
def checkErr
 
def extractData
 
def mdrun
 

Variables

tuple log = logging.getLogger('cpc.lib.mdrun')
 

Function Documentation

def cpc.lib.gromacs.mdrun.checkErr (   stde,
  rsrc,
  tpr,
  persDir 
)
Check whether an error condition is recoverable. 

   Returns True if there is an issue, False if the error is recoverable
def cpc.lib.gromacs.mdrun.extractConf (   tprFile,
  confFile 
)
Extract a configuration to confFile from tprFile.
def cpc.lib.gromacs.mdrun.extractData (   confout,
  outDir,
  persDir,
  fo 
)
Concatenate all output data from the partial runs into the end results
def cpc.lib.gromacs.mdrun.mdrun (   inp)

Variable Documentation

tuple cpc.lib.gromacs.mdrun.log = logging.getLogger('cpc.lib.mdrun')