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clear_settings(self)
Method to reset writeInputs class |
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addSettings(self,
newSettings)
Method to merge new settings into current dictionary |
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setDefaults(self)
Set defaults for variables in the GUI |
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writeCmdFile(self,
jobControlOpts)
Write the *.inp file with subblocks for all need non-default
parameter file settings and return the command to be executed |
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writeSamplingBlocks(self,
inh,
jobName,
run=None,
block=None)
Write MC sampling blocks in input cmd file For bound LRM simulation
need negative value of block |
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revertInitialRunParams(self)
Reverts parameters adjusted for very first MC block to their user
provided values. |
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setupInitialRunParams(self)
Sets parameters for very first MC block - for soluorg, solvorg,
izlong which should be non-default values only once |
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writeParBlocks(self,
inh,
jobName,
run=None,
block=None)
Write all parameter blocks for an input cmd file Also write the
simulation blocks that call the parameter files To properly set
soluorg and solvorg, the first block written must be the first block
run |
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writeParBlock(self,
inh,
parFile,
run,
skipReturn=0)
Write block for a parameter file in input cmd file run is the run a
parameter file is being written for to match with run specific stored
keywords |
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writeHeader(self,
inh,
jobName,
descript)
Write header for input cmd file |
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writeRequiredFiles(self,
inh,
run=None)
Write required filenames to the input cmd file |
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numHeavyAtoms(self,
ct)
Return number of heavy atoms in ct |
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