ommp_system Derived Type

type, public :: ommp_system


Inherits

type~~ommp_system~~InheritsGraph type~ommp_system ommp_system type~ommp_topology_type ommp_topology_type type~ommp_system->type~ommp_topology_type top type~ommp_electrostatics_type ommp_electrostatics_type type~ommp_system->type~ommp_electrostatics_type eel type~ommp_bonded_type ommp_bonded_type type~ommp_system->type~ommp_bonded_type bds type~ommp_nonbonded_type ommp_nonbonded_type type~ommp_system->type~ommp_nonbonded_type vdw type~ommp_link_atom_type ommp_link_atom_type type~ommp_system->type~ommp_link_atom_type la type~yale_sparse yale_sparse type~ommp_topology_type->type~yale_sparse conn type~ommp_electrostatics_type->type~ommp_topology_type top type~ommp_electrostatics_type->type~yale_sparse polgrp_mmat, pg_conn, list_S_S, list_P_P, list_S_P_P, list_S_P_D type~ommp_bonded_type->type~ommp_topology_type top type~ommp_nonbonded_type->type~ommp_topology_type top type~ommp_neigh_list ommp_neigh_list type~ommp_nonbonded_type->type~ommp_neigh_list nl type~ommp_link_atom_type->type~ommp_topology_type mmtop, qmtop, qmmmtop type~ommp_link_atom_type->type~ommp_bonded_type bds type~ommp_neigh_list->type~yale_sparse c2p

Contents

Variables

Source Code

ommp_system

Components

Type Visibility Attributes Name Initial
logical, public :: mmpol_is_init = .false.

Initialization flag
integer(kind=ip), public :: ff_type

Force field type selection flag (0 for AMBER, 1 for AMOEBA)
logical(kind=lp), public :: amoeba

AMOEBA FF = True; WANG-AMBER = False
type(ommp_topology_type), public, allocatable :: top

Data structure containing the topology of the system
type(ommp_electrostatics_type), public, allocatable :: eel

Data structure containing all the information needed to run the elctrostatics related calculations
logical(kind=lp), public :: use_bonded = .false.
type(ommp_bonded_type), public, allocatable :: bds

Data structure containing all the information needed to run the bonded terms calculations
logical(kind=lp), public :: use_nonbonded = .false.
type(ommp_nonbonded_type), public, allocatable :: vdw

Data structure containing all the information needed to run the non-bonded terms calculations
logical(kind=lp), public :: use_linkatoms = .false.
type(ommp_link_atom_type), public, allocatable :: la

Data structure containing all the information needed to handle link atoms with a certain QM part described by a QM Helper object

Source Code

    type ommp_system
        logical :: mmpol_is_init = .false.
        !! Initialization flag
        integer(ip) :: ff_type
        !! Force field type selection flag (0 for AMBER, 1 for AMOEBA)
        logical(lp) :: amoeba
        !! AMOEBA FF = True; WANG-AMBER = False

        type(ommp_topology_type), allocatable :: top
        !! Data structure containing the topology of the system
        type(ommp_electrostatics_type), allocatable :: eel
        !! Data structure containing all the information needed to run the
        !! elctrostatics related calculations
        logical(lp) :: use_bonded = .false.
        type(ommp_bonded_type), allocatable :: bds
        !! Data structure containing all the information needed to run the
        !! bonded terms calculations
        logical(lp) :: use_nonbonded = .false.
        type(ommp_nonbonded_type), allocatable :: vdw
        !! Data structure containing all the information needed to run the
        !! non-bonded terms calculations
        logical(lp) :: use_linkatoms = .false.
        type(ommp_link_atom_type), allocatable :: la
        !! Data structure containing all the information needed to handle 
        !! link atoms with a certain QM part described by a QM Helper object
    end type ommp_system