Functions | |
| subroutine, public | force_field_unique_bond (particle_set, molecule_kind_set, molecule_set, ff_type, error) |
| Determine the number of unique bond kind and allocate bond_kind_set. | |
| subroutine, public | force_field_unique_bend (particle_set, molecule_kind_set, molecule_set, ff_type, error) |
| Determine the number of unique bend kind and allocate bend_kind_set. | |
| subroutine, public | force_field_unique_ub (particle_set, molecule_kind_set, molecule_set, error) |
| Determine the number of unique Urey-Bradley kind and allocate ub_kind_set. | |
| subroutine, public | force_field_unique_tors (particle_set, molecule_kind_set, molecule_set, ff_type, error) |
| Determine the number of unique torsion kind and allocate torsion_kind_set. | |
| subroutine, public | force_field_unique_impr (particle_set, molecule_kind_set, molecule_set, ff_type, error) |
| Determine the number of unique impr kind and allocate impr_kind_set. | |
| subroutine, public | force_field_unique_opbend (particle_set, molecule_kind_set, molecule_set, ff_type, error) |
| Determine the number of unique opbend kind and allocate opbend_kind_set based on the present impropers. With each improper, there also corresponds a opbend. | |
| subroutine, public | force_field_pack_bond (particle_set, molecule_kind_set, molecule_set, fatal, Ainfo, chm_info, inp_info, gro_info, amb_info, error) |
| Pack in bonds information needed for the force_field. | |
| subroutine, public | force_field_pack_bend (particle_set, molecule_kind_set, molecule_set, fatal, Ainfo, chm_info, inp_info, gro_info, amb_info, error) |
| Pack in bends information needed for the force_field. | |
| subroutine, public | force_field_pack_ub (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, iw, error) |
| Pack in Urey-Bradley information needed for the force_field. | |
| subroutine, public | force_field_pack_tors (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, gro_info, amb_info, iw, error) |
| Pack in torsion information needed for the force_field. | |
| subroutine, public | force_field_pack_impr (particle_set, molecule_kind_set, molecule_set, Ainfo, chm_info, inp_info, gro_info, amb_info, error) |
| Pack in impropers information needed for the force_field. | |
| subroutine, public | force_field_pack_opbend (particle_set, molecule_kind_set, molecule_set, Ainfo, inp_info, error) |
| Pack in opbend information needed for the force_field. No loop over params for charmm, amber and gromos since these force fields have no opbends. | |
| subroutine, public | force_field_pack_charges (charges, charges_section, particle_set, my_qmmm, qmmm_env, inp_info, iw4, error) |
| Set up array of full charges. | |
| subroutine, public | force_field_pack_charge (atomic_kind_set, qmmm_env, fatal, iw, iw4, Ainfo, my_qmmm, inp_info, error) |
| Set up atomic_kind_set()fist_potentail%[qeff] and shell potential parameters. | |
| subroutine, public | force_field_pack_radius (atomic_kind_set, iw, subsys_section, error) |
| Set up the radius of the electrostatic multipole in Fist. | |
| subroutine, public | force_field_pack_pol (atomic_kind_set, iw, inp_info, error) |
| Set up the polarizable FF parameters. | |
| subroutine, public | force_field_pack_damp (atomic_kind_set, iw, inp_info, error) |
| Set up damping parameters. | |
| subroutine, public | force_field_pack_shell (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, root_section, subsys_section, shell_particle_set, core_particle_set, cell, iw, inp_info, error) |
| Set up shell potential parameters. | |
| subroutine, public | force_field_pack_nonbond14 (atomic_kind_set, ff_type, qmmm_env, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env, iw2, iw3, error) |
| Assign input and potential info to potparm_nonbond14. | |
| subroutine, public | force_field_pack_nonbond (atomic_kind_set, ff_type, qmmm_env, fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, potparm_nonbond, ewald_env, error) |
| Assign input and potential info to potparm_nonbond. | |
| subroutine, public | force_field_pack_splines (atomic_kind_set, ff_type, iw2, iw3, iw4, potparm, do_zbl, nonbonded_type, error) |
| create the pair potential spline environment | |
| subroutine, public | force_field_pack_eicut (atomic_kind_set, ff_type, potparm_nonbond, ewald_env, error) |
| Compute the electrostatic interaction cutoffs. | |
| subroutine | issue_duplications (found, routinePext, tag_label, name_atm_a, name_atm_b, name_atm_c, name_atm_d, error) |
| Issues on screen a warning when repetitions are present in the definition of the forcefield. | |
| subroutine | store_FF_missing_par (atm1, atm2, atm3, atm4, type_name, fatal, array, error) |
| Store informations on possible missing ForceFields parameters. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'force_fields_all' |
Detailed Description
- History
- Splitting and cleaning the original force_field_pack - May 2007 Teodoro Laino - Zurich University
Function Documentation
| subroutine,public force_fields_all::force_field_pack_bend | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| LOGICAL | fatal, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in bends information needed for the force_field.
Definition at line 974 of file force_fields_all.f90.
References input_constants::do_ff_amber, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_bond | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| LOGICAL | fatal, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in bonds information needed for the force_field.
Definition at line 823 of file force_fields_all.f90.
References input_constants::do_ff_amber, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_charge | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(qmmm_env_mm_type),pointer | qmmm_env, | ||
| LOGICAL | fatal, | ||
| INTEGER | iw, | ||
| INTEGER | iw4, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| LOGICAL | my_qmmm, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up atomic_kind_set()fist_potentail%[qeff] and shell potential parameters.
Definition at line 2007 of file force_fields_all.f90.
References CPPostcondition, pair_potential_types::ea_type, error, issue_duplications(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), pair_potential_types::siepmann_type, store_FF_missing_par(), pair_potential_types::tersoff_type, and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_charges | ( | REAL(KIND=dp),dimension(:),pointer | charges, |
| TYPE(section_vals_type),pointer | charges_section, | ||
| TYPE(particle_type),dimension(:),pointer | particle_set, | ||
| LOGICAL | my_qmmm, | ||
| TYPE(qmmm_env_mm_type),pointer | qmmm_env, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| INTEGER | iw4, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up array of full charges.
- Date:
- 12.2010
Definition at line 1874 of file force_fields_all.f90.
References cp_linked_list_val::cp_sll_val_next(), CPPostcondition, pair_potential_types::ea_type, error, qmmm_ff_fist::qmmm_ff_precond_only_qm(), pair_potential_types::siepmann_type, pair_potential_types::tersoff_type, timings::timeset(), and input_val_types::val_get().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_damp | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| INTEGER | iw, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up damping parameters.
Definition at line 2283 of file force_fields_all.f90.
References damping_dipole_types::damping_p_create(), error, issue_duplications(), iw, termination::stop_program(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_eicut | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(force_field_type),intent(in) | ff_type, | ||
| TYPE(pair_potential_pp_type),pointer | potparm_nonbond, | ||
| TYPE(ewald_environment_type),pointer | ewald_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Compute the electrostatic interaction cutoffs.
Definition at line 3278 of file force_fields_all.f90.
References CPPostcondition, error, ewald_environment_types::ewald_env_get(), pair_potential_coulomb::potential_coulomb(), mathconstants::sqrthalf, and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_impr | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in impropers information needed for the force_field.
Definition at line 1547 of file force_fields_all.f90.
References error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_nonbond | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(qmmm_env_mm_type),pointer | qmmm_env, | ||
| LOGICAL | fatal, | ||
| INTEGER | iw, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| TYPE(pair_potential_pp_type),pointer | potparm_nonbond, | ||
| TYPE(ewald_environment_type),pointer | ewald_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Assign input and potential info to potparm_nonbond.
Definition at line 2896 of file force_fields_all.f90.
References physcon::bohr, error, ewald_environment_types::ewald_env_get(), issue_duplications(), iw, pair_potential_types::lj_charmm_type, pair_potential_types::lj_type, pair_potential_types::nosh_nosh, pair_potential_types::nosh_sh, pair_potential_types::pair_potential_lj_create(), pair_potential_types::pair_potential_pp_create(), pair_potential_types::pair_potential_single_add(), pair_potential_types::pair_potential_single_clean(), pair_potential_types::pair_potential_single_copy(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), pair_potential_types::sh_sh, store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_nonbond14 | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(qmmm_env_mm_type),pointer | qmmm_env, | ||
| INTEGER | iw, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| TYPE(pair_potential_pp_type),pointer | potparm_nonbond14, | ||
| TYPE(ewald_environment_type),pointer | ewald_env, | ||
| INTEGER | iw2, | ||
| INTEGER | iw3, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Assign input and potential info to potparm_nonbond14.
Definition at line 2605 of file force_fields_all.f90.
References physcon::bohr, error, ewald_environment_types::ewald_env_get(), issue_duplications(), pair_potential_types::lj_charmm_type, pair_potential_types::lj_type, pair_potential_types::nn_type, pair_potential_types::pair_potential_lj_create(), pair_potential_types::pair_potential_pp_create(), pair_potential_types::pair_potential_single_add(), pair_potential_types::pair_potential_single_clean(), pair_potential_types::pair_potential_single_copy(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_opbend | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in opbend information needed for the force_field. No loop over params for charmm, amber and gromos since these force fields have no opbends.
Definition at line 1743 of file force_fields_all.f90.
References error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_pol | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| INTEGER,intent(in) | iw, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up the polarizable FF parameters.
Definition at line 2221 of file force_fields_all.f90.
References issue_duplications(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_radius | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| INTEGER,intent(in) | iw, | ||
| TYPE(section_vals_type),pointer | subsys_section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up the radius of the electrostatic multipole in Fist.
Definition at line 2163 of file force_fields_all.f90.
References issue_duplications(), input_section_types::section_vals_get(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_shell | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, | ||
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(section_vals_type),pointer | root_section, | ||
| TYPE(section_vals_type),pointer | subsys_section, | ||
| TYPE(particle_type),dimension(:),pointer | shell_particle_set, | ||
| TYPE(particle_type),dimension(:),pointer | core_particle_set, | ||
| TYPE(cell_type),pointer | cell, | ||
| INTEGER | iw, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Set up shell potential parameters.
Definition at line 2390 of file force_fields_all.f90.
References particle_types::allocate_particle_set(), cell, CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), iw, qmmm_ff_fist::qmmm_ff_precond_only_qm(), input_cp2k_binary_restarts::read_binary_cs_coordinates(), atoms_input::read_shell_coord_input(), molecule_kind_types::set_molecule_kind(), shell_potential_types::shell_create(), termination::stop_program(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_splines | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| INTEGER | iw2, | ||
| INTEGER | iw3, | ||
| INTEGER | iw4, | ||
| TYPE(pair_potential_pp_type),pointer | potparm, | ||
| LOGICAL,intent(in) | do_zbl, | ||
| CHARACTER(LEN=*),intent(in) | nonbonded_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
create the pair potential spline environment
Definition at line 3223 of file force_fields_all.f90.
References error, pair_potential::get_nonbond_storage(), iw, splines_types::spline_data_p_release(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_tors | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| TYPE(gromos_info_type),pointer | gro_info, | ||
| TYPE(amber_info_type),pointer | amb_info, | ||
| INTEGER,intent(in) | iw, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in torsion information needed for the force_field.
Definition at line 1280 of file force_fields_all.f90.
References input_constants::do_ff_amber, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), iw, qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_pack_ub | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | Ainfo, | ||
| TYPE(charmm_info_type),pointer | chm_info, | ||
| TYPE(input_info_type),pointer | inp_info, | ||
| INTEGER | iw, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Pack in Urey-Bradley information needed for the force_field.
Definition at line 1142 of file force_fields_all.f90.
References error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), issue_duplications(), iw, qmmm_ff_fist::qmmm_ff_precond_only_qm(), molecule_kind_types::set_molecule_kind(), store_FF_missing_par(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_bend | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique bend kind and allocate bend_kind_set.
Definition at line 228 of file force_fields_all.f90.
References force_field_types::allocate_bend_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_bond | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique bond kind and allocate bond_kind_set.
Definition at line 126 of file force_fields_all.f90.
References force_field_types::allocate_bond_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_impr | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique impr kind and allocate impr_kind_set.
Definition at line 572 of file force_fields_all.f90.
References force_field_types::allocate_impr_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_opbend | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique opbend kind and allocate opbend_kind_set based on the present impropers. With each improper, there also corresponds a opbend.
Definition at line 698 of file force_fields_all.f90.
References force_field_types::allocate_opbend_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_tors | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(force_field_type),intent(inout) | ff_type, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique torsion kind and allocate torsion_kind_set.
Definition at line 447 of file force_fields_all.f90.
References force_field_types::allocate_torsion_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine,public force_fields_all::force_field_unique_ub | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(molecule_kind_type),dimension(:),pointer | molecule_kind_set, | ||
| TYPE(molecule_type),dimension(:),pointer | molecule_set, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Determine the number of unique Urey-Bradley kind and allocate ub_kind_set.
Definition at line 342 of file force_fields_all.f90.
References force_field_types::allocate_ub_kind_set(), CPPostcondition, error, molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), molecule_kind_types::set_molecule_kind(), and timings::timeset().
Referenced by force_fields_util::force_field_pack().
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| subroutine force_fields_all::issue_duplications | ( | LOGICAL,intent(in) | found, |
| CHARACTER(LEN=*),intent(in) | routinePext, | ||
| CHARACTER(LEN=*),intent(in) | tag_label, | ||
| CHARACTER(LEN=*),intent(in) | name_atm_a, | ||
| CHARACTER(LEN=*),intent(in),optional | name_atm_b, | ||
| CHARACTER(LEN=*),intent(in),optional | name_atm_c, | ||
| CHARACTER(LEN=*),intent(in),optional | name_atm_d, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Issues on screen a warning when repetitions are present in the definition of the forcefield.
Definition at line 3362 of file force_fields_all.f90.
References error.
Referenced by force_field_pack_bend(), force_field_pack_bond(), force_field_pack_charge(), force_field_pack_damp(), force_field_pack_impr(), force_field_pack_nonbond(), force_field_pack_nonbond14(), force_field_pack_opbend(), force_field_pack_pol(), force_field_pack_radius(), force_field_pack_shell(), and force_field_pack_ub().
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| subroutine force_fields_all::store_FF_missing_par | ( | CHARACTER(LEN=*),intent(in) | atm1, |
| CHARACTER(LEN=*),intent(in),optional | atm2, | ||
| CHARACTER(LEN=*),intent(in),optional | atm3, | ||
| CHARACTER(LEN=*),intent(in),optional | atm4, | ||
| CHARACTER(LEN=*),intent(in) | type_name, | ||
| LOGICAL,intent(inout),optional | fatal, | ||
| CHARACTER(LEN=default_string_length),dimension(:),pointer | array, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Store informations on possible missing ForceFields parameters.
Definition at line 3400 of file force_fields_all.f90.
References string_utilities::compress(), and CPPostcondition.
Referenced by force_field_pack_bend(), force_field_pack_bond(), force_field_pack_charge(), force_field_pack_impr(), force_field_pack_nonbond(), force_field_pack_nonbond14(), force_field_pack_opbend(), force_field_pack_tors(), and force_field_pack_ub().
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Variable Documentation
| CHARACTER(len=*),parameter,private force_fields_all::moduleN = 'force_fields_all' |
Definition at line 95 of file force_fields_all.f90.
