Initialize angle-torsion coupling potential arrays
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds | |||
integer(kind=ip) | :: | n |
Number of angle torsion coupling functions in the potential energy of the system |
subroutine angtor_init(bds, n)
!! Initialize angle-torsion coupling potential arrays
use mod_memory, only: mallocate
implicit none
type(ommp_bonded_type), intent(inout) :: bds
! Bonded potential data structure
integer(ip) :: n
!! Number of angle torsion coupling functions in the potential
!! energy of the system
if( n < 1 ) return
bds%use_angtor = .true.
call mallocate('angtor_init [angtorat]', 4_ip, n, bds%angtorat)
call mallocate('angtor_init [angtork]', 6_ip, n, bds%angtork)
call mallocate('angtor_init [angtor_t]', n, bds%angtor_t)
call mallocate('angtor_init [angtor_a]', 2_ip, n, bds%angtor_a)
bds%nangtor = n
end subroutine angtor_init