test_SI_init Program

Uses

  • program~~test_si_init~~UsesGraph program~test_si_init test_SI_init iso_c_binding iso_c_binding program~test_si_init->iso_c_binding module~ommp_interface ommp_interface program~test_si_init->module~ommp_interface module~mod_electrostatics mod_electrostatics module~ommp_interface->module~mod_electrostatics module~mod_memory mod_memory module~ommp_interface->module~mod_memory module~mod_constants mod_constants module~ommp_interface->module~mod_constants module~mod_io mod_io module~ommp_interface->module~mod_io module~mod_topology mod_topology module~ommp_interface->module~mod_topology module~mod_profiling mod_profiling module~ommp_interface->module~mod_profiling module~mod_mmpol mod_mmpol module~ommp_interface->module~mod_mmpol module~mod_qm_helper mod_qm_helper module~ommp_interface->module~mod_qm_helper module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_profiling module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~mod_memory->iso_c_binding module~mod_memory->module~mod_constants module~mod_memory->module~mod_io module~mod_constants->iso_c_binding module~mod_io->module~mod_constants module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~mod_mmpol->module~mod_electrostatics module~mod_mmpol->module~mod_memory module~mod_mmpol->module~mod_constants module~mod_mmpol->module~mod_io module~mod_mmpol->module~mod_topology module~mod_mmpol->module~mod_adjacency_mat module~mod_link_atom mod_link_atom module~mod_mmpol->module~mod_link_atom module~mod_nonbonded mod_nonbonded module~mod_mmpol->module~mod_nonbonded module~mod_bonded mod_bonded module~mod_mmpol->module~mod_bonded module~mod_qm_helper->module~mod_memory module~mod_qm_helper->module~mod_topology module~mod_qm_helper->module~mod_mmpol module~mod_qm_helper->module~mod_nonbonded module~mod_adjacency_mat->module~mod_memory module~mod_link_atom->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_nonbonded module~mod_link_atom->module~mod_bonded module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_adjacency_mat module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat

Calls

program~~test_si_init~~CallsGraph program~test_si_init test_SI_init proc~ommp_smartinput ommp_smartinput program~test_si_init->proc~ommp_smartinput proc~mmpol_ommp_print_summary mmpol_ommp_print_summary program~test_si_init->proc~mmpol_ommp_print_summary ommp_print_summary ommp_print_summary program~test_si_init->ommp_print_summary proc~ommp_terminate_qm_helper ommp_terminate_qm_helper program~test_si_init->proc~ommp_terminate_qm_helper proc~ommp_terminate ommp_terminate program~test_si_init->proc~ommp_terminate interface~mallocate mallocate proc~mmpol_ommp_print_summary->interface~mallocate proc~sort_ivec sort_ivec proc~mmpol_ommp_print_summary->proc~sort_ivec interface~print_matrix print_matrix proc~mmpol_ommp_print_summary->interface~print_matrix proc~print_int_vec print_int_vec proc~mmpol_ommp_print_summary->proc~print_int_vec interface~mfree mfree proc~mmpol_ommp_print_summary->interface~mfree proc~qm_helper_terminate qm_helper_terminate proc~ommp_terminate_qm_helper->proc~qm_helper_terminate proc~mmpol_terminate mmpol_terminate proc~ommp_terminate->proc~mmpol_terminate proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~sort_ivec->interface~mallocate proc~sort_ivec->interface~mfree proc~d1_print_matrix d1_print_matrix interface~print_matrix->proc~d1_print_matrix proc~d2_print_matrix d2_print_matrix interface~print_matrix->proc~d2_print_matrix proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~qm_helper_terminate->interface~mfree proc~topology_terminate topology_terminate proc~qm_helper_terminate->proc~topology_terminate proc~vdw_terminate vdw_terminate proc~qm_helper_terminate->proc~vdw_terminate proc~mmpol_terminate->proc~topology_terminate proc~mmpol_terminate->proc~vdw_terminate proc~electrostatics_terminate electrostatics_terminate proc~mmpol_terminate->proc~electrostatics_terminate proc~bonded_terminate bonded_terminate proc~mmpol_terminate->proc~bonded_terminate proc~chk_free chk_free proc~r_free1->proc~chk_free proc~topology_terminate->interface~mfree proc~matfree matfree proc~topology_terminate->proc~matfree proc~i_free3->proc~chk_free proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~i_free1->proc~chk_free proc~r_free3->proc~chk_free proc~vdw_terminate->interface~mfree proc~nl_terminate nl_terminate proc~vdw_terminate->proc~nl_terminate proc~l_free2->proc~chk_free proc~l_free1->proc~chk_free proc~i_alloc1->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~d1_print_matrix->proc~d2_print_matrix proc~i_free2->proc~chk_free proc~electrostatics_terminate->interface~mfree proc~electrostatics_terminate->proc~matfree proc~r_free2->proc~chk_free proc~torsion_terminate torsion_terminate proc~bonded_terminate->proc~torsion_terminate proc~opb_terminate opb_terminate proc~bonded_terminate->proc~opb_terminate proc~imptorsion_terminate imptorsion_terminate proc~bonded_terminate->proc~imptorsion_terminate proc~strtor_terminate strtor_terminate proc~bonded_terminate->proc~strtor_terminate proc~bond_terminate bond_terminate proc~bonded_terminate->proc~bond_terminate proc~angle_terminate angle_terminate proc~bonded_terminate->proc~angle_terminate proc~strbnd_terminate strbnd_terminate proc~bonded_terminate->proc~strbnd_terminate proc~urey_terminate urey_terminate proc~bonded_terminate->proc~urey_terminate proc~pitors_terminate pitors_terminate proc~bonded_terminate->proc~pitors_terminate proc~angtor_terminate angtor_terminate proc~bonded_terminate->proc~angtor_terminate proc~tortor_terminate tortor_terminate proc~bonded_terminate->proc~tortor_terminate proc~torsion_terminate->interface~mfree proc~opb_terminate->interface~mfree proc~imptorsion_terminate->interface~mfree proc~fatal_error fatal_error proc~chk_free->proc~fatal_error proc~nl_terminate->interface~mfree proc~nl_terminate->proc~matfree proc~chk_alloc->proc~fatal_error proc~strtor_terminate->interface~mfree proc~bond_terminate->interface~mfree proc~angle_terminate->interface~mfree proc~strbnd_terminate->interface~mfree proc~urey_terminate->interface~mfree proc~pitors_terminate->interface~mfree proc~angtor_terminate->interface~mfree proc~tortor_terminate->interface~mfree proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Contents

Variables

Source Code

test_SI_init

Variables

Type Attributes Name Initial
character(kind=c_char, len=120), dimension(2) :: args
integer :: narg
type(ommp_system), pointer :: my_system
type(ommp_qm_helper), pointer :: my_qmh

Source Code

program test_SI_init
    use iso_c_binding, only: c_char
    use ommp_interface

    implicit none
    character(kind=c_char, len=120), dimension(2) :: args
    integer :: narg
    type(ommp_system), pointer :: my_system
    type(ommp_qm_helper), pointer :: my_qmh
  
    narg = command_argument_count()
    if (narg /= 2 .and. narg /= 1) then
        write(6, *) "Syntax expected "
        write(6, *) "   $ test_init.exe <JSON FILE> [<OUTPUT FILE>]"
    else 
        call get_command_argument(1, args(1))
        if(narg == 2) &
            call get_command_argument(2, args(2))
       
        call ommp_smartinput(trim(args(1)), my_system, my_qmh)
        if(narg == 2) then
             call ommp_print_summary_to_file(my_system, &
                                             trim(args(2)))
        else
            call ommp_print_summary(my_system)
        end if
        
        if(associated(my_qmh)) call ommp_terminate_qm_helper(my_qmh)
        if(associated(my_system)) call ommp_terminate(my_system)
    end if
end program test_SI_init