espressopp.interaction.TabulatedDihedral¶
Calculates energies and forces for a dihedral tabulated potential. In the tabulated potential file, angles should be in radians, and the file should cover the range -pi radians to +pi radians (-180 to +180 degrees).
Note that this class has only been tested for symmetric tabulated potentials.
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espressopp.interaction.TabulatedDihedral(itype, filename)¶ Parameters: itype – The interpolation type: 1 - linear, 2 - akima spline, 3 - cubic spline :param filename: The tabulated potential filename. :type itype: int :type filename: str
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espressopp.interaction.FixedQuadrupleListTabulatedDihedral(system, fql, potential)¶ Parameters: - system (espressopp.System) – The Espresso++ system object.
- fql (espressopp.FixedQuadrupleList) – The FixedQuadrupleList.
- potential (espressopp.interaction.Potential) – The potential.
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espressopp.interaction.FixedQuadrupleListTabulatedDihedral.setPotential(potential)¶ Parameters: potential (espressopp.interaction.Potential) – The potential object.
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espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral(system, fql)¶ Parameters: - system (espressopp.System) – The Espresso++ system object.
- ftl (espressopp.FixedQuadrupleList) – The FixedQuadrupleList list.
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espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral(system, ftl) Parameters: - system (espressopp.System) – The Espresso++ system object.
- ftl (espressopp.FixedQuadrupleList) – The FixedQuadruple list.
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espressopp.interaction.FixedQuadrupleListTypesTabulatedDihedral.setPotential(type1, type2, type3, type4, potential)¶ Defines dihedral potential for interaction between particles of types type1-type2-type3-type4.
Parameters: - type1 (int) – Type of particle 1.
- type2 (int) – Type of particle 2.
- type3 (int) – Type of particle 3.
- type4 (int) – Type of particle 4.
- potential (espressopp.interaction.DihedralPotential) – The potential to set up.
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class
espressopp.interaction.TabulatedDihedral.TabulatedDihedral¶ The TabulatedDihedral potential.