Initialize arrays needed to compute pi-torsion potential
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds | |||
integer(kind=ip) | :: | n |
Number of out of plane pi-torsion functions in the potential enerpgy of the system |
subroutine pitors_init(bds, n)
!! Initialize arrays needed to compute pi-torsion potential
use mod_memory, only: mallocate
implicit none
type(ommp_bonded_type), intent(inout) :: bds
! Bonded potential data structure
integer(ip) :: n
!! Number of out of plane pi-torsion functions in the potential
!! enerpgy of the system
if( n < 1 ) return
bds%use_pitors = .true.
call mallocate('pitors_init [pitorsat]', 6_ip, n, bds%pitorsat)
call mallocate('pitors_init [kpitors]', n, bds%kpitors)
bds%npitors = n
end subroutine pitors_init