schrodinger.application.mcpro.writeinputs module

Classes for writing input.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mcpro.writeinputs.WriteInputs

addSettings(newSettings)

Method to merge new settings into current dictionary

clear_settings()

Method to reset writeInputs class

getFileExt(string)

numHeavyAtoms(ct)

Return number of heavy atoms in ct

revertInitialRunParams()

Reverts parameters adjusted for very first MC block to their user provided values. Affects soluorg, solvorg, and izlong

round(value)

rount value

setDefaults()

Set defaults for variables in the GUI

setupInitialRunParams()

Sets parameters for very first MC block - for soluorg, solvorg, izlong which should be non-default values only once

writeCmdFile(jobControlOpts)

Write the *.inp file with subblocks for all need non-default parameter file settings and return the command to be executed

writeHeader(inh, jobName, descript)

Write header for input cmd file

writeParBlock(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

writeParBlocks(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

writeRequiredFiles(inh, run=None)

Write required filenames to the input cmd file

writeSamplingBlocks(inh, jobName, run=None, block=None)

Write MC sampling blocks in input cmd file For bound LRM simulation need negative value of block