ia_dihedral_m Module

Dihedral potentials (none implemented)

Uses

- constants_m
- atmcfg_m
Help
Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses. Where possible, edges connecting nodes are given different colours to make them easier to distinguish in large graphs.

Used by

Help
Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses. Where possible, edges connecting nodes are given different colours to make them easier to distinguish in large graphs.

Contents

Subroutines

ia_dihedral_setup ia_get_dihedral_force

Subroutines

public subroutine ia_dihedral_setup(num_dihedral_types, dihedral_styles, dihedral_params)

Sets up parameters for dihedral potentials

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num_dihedral_types	Number of dihedral types
integer,	intent(in),		dimension(:)	::	dihedral_styles	Styles for each type
real(kind=rp),	intent(inout),		dimension(:,:)	::	dihedral_params	Parameters for each type, depending on style

public subroutine ia_get_dihedral_force(q1, q2, q3, sty, params, enrg, fi, fj, fk, fl)

Calculates the force & energy due to a dihedral.

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=rp),	intent(in),		dimension(3)	::	q1
real(kind=rp),	intent(in),		dimension(3)	::	q2
real(kind=rp),	intent(in),		dimension(3)	::	q3
integer,	intent(in)			::	sty
real(kind=rp),	intent(in),		dimension(:)	::	params
real(kind=rp),	intent(out)			::	enrg
real(kind=rp),	intent(out),		dimension(3)	::	fi
real(kind=rp),	intent(out),		dimension(3)	::	fj
real(kind=rp),	intent(out),		dimension(3)	::	fk
real(kind=rp),	intent(out),		dimension(3)	::	fl