pygromos.data.ff package

Subpackages

Submodules

pygromos.data.ff.addAtomType module

pygromos.data.ff.addAtomType.addAtomType(atomTypes, N)[source]
Parameters

  • atomTypes

  • N

pygromos.data.ff.addAtomType.check(atomTypes)[source]
Parameters

atomTypes

pygromos.data.ff.addAtomType.getAtomType(block, row)[source]
Parameters

  • block

  • row

pygromos.data.ff.addAtomType.getBlock(lines, row)[source]
Parameters

  • lines

  • row

pygromos.data.ff.addAtomType.main()[source]
pygromos.data.ff.addAtomType.readBlock(block)[source]
Parameters

block

pygromos.data.ff.addAtomType.readFile(fileName)[source]
Parameters

fileName

pygromos.data.ff.addAtomType.writeAtomTypes(atomTypes, out)[source]
Parameters

  • atomTypes

  • out

pygromos.data.ff.addAtomType.writeLine(line, file)[source]
Parameters

  • line

  • file

pygromos.data.ff.addAtomType.writeOut(row1, row2, atomTypes, fileName, outName)[source]
Parameters

  • row1

  • row2

  • atomTypes

  • fileName

  • outName

pygromos.data.ff.atomType module

class pygromos.data.ff.atomType.AtomType(atomNum, atomName, sqrtC06, sqrtC12_1, sqrtC12_2, sqrtC12_3, sqrtC06NB, sqrtC12NB, matrix)[source]

Bases: object

__init__(atomNum, atomName, sqrtC06, sqrtC12_1, sqrtC12_2, sqrtC12_3, sqrtC06NB, sqrtC12NB, matrix)[source]
Parameters

  • atomNum

  • atomName

  • sqrtC06

  • sqrtC12_1

  • sqrtC12_2

  • sqrtC12_3

  • sqrtC06NB

  • sqrtC12NB

  • matrix

addToMatrix(n)[source]
Parameters

n

Module contents

Here we have additional files that might be usefull.