mod_inputloader Module


Uses

  • module~~mod_inputloader~~UsesGraph module~mod_inputloader mod_inputloader module~mod_mmpol mod_mmpol module~mod_inputloader->module~mod_mmpol module~mod_constants mod_constants module~mod_inputloader->module~mod_constants module~mod_io mod_io module~mod_inputloader->module~mod_io module~mod_profiling mod_profiling module~mod_inputloader->module~mod_profiling module~mod_mmpol->module~mod_constants module~mod_mmpol->module~mod_io module~mod_link_atom mod_link_atom module~mod_mmpol->module~mod_link_atom module~mod_adjacency_mat mod_adjacency_mat module~mod_mmpol->module~mod_adjacency_mat module~mod_topology mod_topology module~mod_mmpol->module~mod_topology module~mod_memory mod_memory module~mod_mmpol->module~mod_memory module~mod_bonded mod_bonded module~mod_mmpol->module~mod_bonded module~mod_electrostatics mod_electrostatics module~mod_mmpol->module~mod_electrostatics module~mod_nonbonded mod_nonbonded module~mod_mmpol->module~mod_nonbonded iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_io->module~mod_constants module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~mod_profiling->module~mod_memory module~mod_link_atom->module~mod_constants module~mod_link_atom->module~mod_io module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_bonded module~mod_link_atom->module~mod_nonbonded module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_adjacency_mat->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_topology->module~mod_memory module~mod_memory->module~mod_constants module~mod_memory->module~mod_io module~mod_memory->iso_c_binding module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology module~mod_bonded->module~mod_memory module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_profiling module~mod_electrostatics->module~mod_adjacency_mat module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_memory module~fmmlib_interface fmmlib_interface module~mod_electrostatics->module~fmmlib_interface module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_adjacency_mat module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_memory module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_utils->module~mod_constants module~mod_utils->module~mod_memory module~fmmlib_interface->module~mod_constants module~mod_tree mod_tree module~fmmlib_interface->module~mod_tree module~mod_ribtree mod_ribtree module~fmmlib_interface->module~mod_ribtree module~mod_harmonics mod_harmonics module~fmmlib_interface->module~mod_harmonics module~mod_fmm_utils mod_fmm_utils module~fmmlib_interface->module~mod_fmm_utils module~mod_fmm mod_fmm module~fmmlib_interface->module~mod_fmm module~mod_octatree mod_octatree module~fmmlib_interface->module~mod_octatree module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat module~mod_neighbor_list->module~mod_memory module~mod_tree->module~mod_constants module~mod_tree->module~mod_adjacency_mat module~mod_tree->module~mod_fmm_utils module~mod_ribtree->module~mod_constants module~mod_ribtree->module~mod_profiling module~mod_ribtree->module~mod_tree module~mod_ribtree->module~mod_fmm_utils module~mod_harmonics->module~mod_constants module~mod_harmonics->module~mod_fmm_utils module~mod_fmm_utils->module~mod_constants module~mod_fmm->module~mod_constants module~mod_fmm->module~mod_tree module~mod_fmm->module~mod_harmonics module~mod_fmm->module~mod_fmm_utils module~mod_octatree->module~mod_constants module~mod_octatree->module~mod_profiling module~mod_octatree->module~mod_tree module~mod_octatree->module~mod_fmm_utils

Used by

  • module~~mod_inputloader~~UsedByGraph module~mod_inputloader mod_inputloader proc~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->module~mod_inputloader proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->module~mod_inputloader

Contents

Subroutines


Subroutines

public subroutine mmpol_init_from_mmp(input_file, sys_obj)

This function read a .mmp file (revision 2 and 3) are supported and initialize all the quantities need to describe the environment within this library.

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: input_file

name of the input file
type(ommp_system), intent(inout) :: sys_obj

System data structure to be initialized

private subroutine polgroup11_to_mm2pg(polgroup_neigh, mm2pol)

Take as input a matrix in which the n-th row stores the atoms that are in the same polarization group as the n-th atom (rows are padded with zeros) and assign to each atom a group index, according to the input information. This is a way of compressing and making more clear the handling of polarization groups.

Arguments

Type IntentOptional Attributes Name
integer(kind=ip), intent(in) :: polgroup_neigh(:,:)
integer(kind=ip), intent(out) :: mm2pol(:)

public subroutine mmpol_init_from_xyz(sys_obj, xyz_file, prm_file)

This function read a Tinker xyz and prm files and initialize all the quantities need to describe the environment within this library.

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys_obj

The system object to be initialized
character(len=*), intent(in) :: xyz_file

name of the input XYZ file
character(len=*), intent(in) :: prm_file

name of the input PRM file