ia_dihedral_m Module

Dihedral potentials (none implemented)


Uses

  • module~~ia_dihedral_m~~UsesGraph module~ia_dihedral_m ia_dihedral_m module~atmcfg_m atmcfg_m module~ia_dihedral_m->module~atmcfg_m module~constants_m constants_m module~ia_dihedral_m->module~constants_m module~atmcfg_m->module~constants_m iso_fortran_env iso_fortran_env module~constants_m->iso_fortran_env

Used by

  • module~~ia_dihedral_m~~UsedByGraph module~ia_dihedral_m ia_dihedral_m module~interaction_m interaction_m module~interaction_m->module~ia_dihedral_m module~bd_solver_m bd_solver_m module~bd_solver_m->module~interaction_m module~setup_m setup_m module~setup_m->module~interaction_m module~setup_m->module~bd_solver_m program~main main program~main->module~setup_m

Subroutines

public subroutine ia_dihedral_setup(num_dihedral_types, dihedral_styles, dihedral_params)

Sets up parameters for dihedral potentials

Arguments

Type IntentOptional 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 IntentOptional 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