connectivity_m Module

  1. connectivity_m.f90
  2. connectivity_m

Routines for building atom->bond, atom->angle, etc. tables and excluded atoms table.


Uses

  • module~~connectivity_m~~UsesGraph module~connectivity_m connectivity_m module~table_m table_m module~connectivity_m->module~table_m module~constants_m constants_m module~connectivity_m->module~constants_m module~vector_m vector_m module~connectivity_m->module~vector_m module~table_m->module~constants_m module~table_m->module~vector_m iso_fortran_env iso_fortran_env module~constants_m->iso_fortran_env module~vector_m->module~constants_m module~qsort_m qsort_m module~vector_m->module~qsort_m module~qsort_m->module~constants_m

Used by

  • module~~connectivity_m~~UsedByGraph module~connectivity_m connectivity_m module~pairtab_m pairtab_m module~pairtab_m->module~connectivity_m module~interaction_m interaction_m module~interaction_m->module~pairtab_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

Contents

Subroutines


Subroutines

public subroutine atbo_build(num_atoms, num_bonds, bonds, atbo_tab)

Arguments

Type IntentOptional AttributesName
integer, intent(in) :: num_atoms
integer, intent(in) :: num_bonds
integer, intent(in), dimension(:,:):: bonds
type(itable_t), intent(out) :: atbo_tab

Atoms -> bonds table

public subroutine atan_build(num_atoms, num_angles, angles, atan_tab)

Arguments

Type IntentOptional AttributesName
integer, intent(in) :: num_atoms
integer, intent(in) :: num_angles
integer, intent(in), dimension(:,:):: angles
type(itable_t), intent(out) :: atan_tab

Atoms -> angles table

public subroutine atdh_build(num_atoms, num_dihedrals, dihedrals, atdh_tab)

Arguments

Type IntentOptional AttributesName
integer, intent(in) :: num_atoms
integer, intent(in) :: num_dihedrals
integer, intent(in), dimension(:,:):: dihedrals
type(itable_t), intent(out) :: atdh_tab

Atoms -> dihedrals table

public subroutine atat_build(num_atoms, bonds, atbo_tab, atat_tab)

Arguments

Type IntentOptional AttributesName
integer, intent(in) :: num_atoms
integer, intent(in), dimension(:,:):: bonds
type(itable_t), intent(in) :: atbo_tab

Atoms -> bonds table
type(itable_t), intent(out) :: atat_tab

Atoms -> bonded atoms table (1-ring)

public subroutine exat_build(num_atoms, excluded_atoms, atat_tab, exat_tab)

Before a call to this first build atbo_tab.

Arguments

Type IntentOptional AttributesName
integer, intent(in) :: num_atoms
integer, intent(in) :: excluded_atoms
type(itable_t), intent(in) :: atat_tab

Atoms -> bonded atoms table
type(itable_t), intent(out) :: exat_tab

Atoms -> excluded (from vdw calculation) atoms table