Contains routines useful for the application of constraints during MD. More...
Functions | |
| subroutine, public | getold (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, cell, error) |
| saves all of the old variables | |
| subroutine | getold_low (n3x3con, n4x6con, colv_list, g3x3_list, g4x6_list, fixd_list, lcolv, lg3x3, lg4x6, first_atom, particle_set, cell, error) |
| saves all of the old variables - Low Level | |
| subroutine, public | pv_constraint (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, virial, group) |
| subroutine | pv_constraint_low (ng3x3, ng4x6, g3x3_list, g4x6_list, colv_list, first_atom, lg3x3, lg4x6, lcolv, particle_set, pv) |
| subroutine | pv_colv_eval (pv, lcolv, particle_set) |
| subroutine, public | check_tol (roll_tol, iroll, char, matrix, veps) |
| subroutine, public | get_roll_matrix (char, r_shake, v_shake, vector_r, vector_v, u) |
| subroutine, public | restore_temporary_set (particle_set, local_particles, pos, vel) |
| subroutine, public | update_temporary_set (group, pos, vel) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'constraint_util' |
Detailed Description
Contains routines useful for the application of constraints during MD.
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Function Documentation
| subroutine,public constraint_util::check_tol | ( | REAL(KIND=dp),intent(out) | roll_tol, |
| INTEGER,intent(inout) | iroll, | ||
| CHARACTER(LEN=*),intent(in) | char, | ||
| REAL(KIND=dp),dimension(:, :),intent(in),optional | matrix, | ||
| REAL(KIND=dp),dimension(:, :),intent(in),optional | veps | ||
| ) |
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Definition at line 457 of file constraint_util.f90.
Referenced by constraint::rattle_roll_control(), and constraint::shake_roll_control().
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| subroutine,public constraint_util::get_roll_matrix | ( | CHARACTER(len=*),intent(in) | char, |
| REAL(KIND=dp),dimension(:, :),intent(out),optional | r_shake, | ||
| REAL(KIND=dp),dimension(:, :),intent(out),optional | v_shake, | ||
| REAL(KIND=dp),dimension(:),intent(in),optional | vector_r, | ||
| REAL(KIND=dp),dimension(:),intent(in),optional | vector_v, | ||
| REAL(KIND=dp),dimension(:, :),intent(in),optional | u | ||
| ) |
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Definition at line 506 of file constraint_util.f90.
| subroutine,public constraint_util::getold | ( | TYPE(global_constraint_type),pointer | gci, |
| TYPE(distribution_1d_type),pointer | local_molecules, | ||
| TYPE(molecule_type),dimension( : ),pointer | molecule_set, | ||
| TYPE(molecule_kind_type),dimension( : ),pointer | molecule_kind_set, | ||
| TYPE(particle_type),dimension( : ),pointer | particle_set, | ||
| TYPE(cell_type),pointer | cell, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
saves all of the old variables
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Definition at line 58 of file constraint_util.f90.
References cell, error, molecule_types_new::get_molecule(), getold_low(), and particle_set.
Referenced by force_env_utils::force_env_shake(), integrator::langevin(), integrator::nph_uniaxial(), integrator::nph_uniaxial_damped(), integrator::npt_f(), integrator::npt_i(), integrator::nve(), integrator::nve_respa(), integrator::nvt(), and integrator::nvt_adiabatic().
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| subroutine constraint_util::getold_low | ( | INTEGER,intent(in) | n3x3con, |
| INTEGER,intent(in) | n4x6con, | ||
| TYPE(colvar_constraint_type),dimension( : ),pointer | colv_list, | ||
| TYPE(g3x3_constraint_type),dimension( : ),pointer | g3x3_list, | ||
| TYPE(g4x6_constraint_type),dimension( : ),pointer | g4x6_list, | ||
| TYPE(fixd_constraint_type),dimension(:),pointer | fixd_list, | ||
| TYPE(local_colvar_constraint_type),dimension( : ),pointer | lcolv, | ||
| TYPE(local_g3x3_constraint_type),dimension( : ),pointer | lg3x3, | ||
| TYPE(local_g4x6_constraint_type),dimension( : ),pointer | lg4x6, | ||
| INTEGER,intent(in) | first_atom, | ||
| TYPE(particle_type),dimension( : ),pointer | particle_set, | ||
| TYPE(cell_type),pointer | cell, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
saves all of the old variables - Low Level
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Definition at line 128 of file constraint_util.f90.
References cell, colvar_methods::colvar_eval_mol_f(), error, and particle_set.
Referenced by getold().
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| subroutine constraint_util::pv_colv_eval | ( | REAL(KIND=dp),dimension(3, 3),intent(inout) | pv, |
| TYPE(local_colvar_constraint_type),intent(in) | lcolv, | ||
| TYPE(particle_type),dimension(:),pointer | particle_set | ||
| ) | [private] |
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Definition at line 426 of file constraint_util.f90.
Referenced by pv_constraint_low().
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| subroutine,public constraint_util::pv_constraint | ( | TYPE(global_constraint_type),pointer | gci, |
| TYPE(distribution_1d_type),pointer | local_molecules, | ||
| TYPE(molecule_type),dimension( : ),pointer | molecule_set, | ||
| TYPE(molecule_kind_type),dimension( : ),pointer | molecule_kind_set, | ||
| TYPE(particle_type),dimension( : ),pointer | particle_set, | ||
| TYPE(virial_type),intent(inout) | virial, | ||
| INTEGER,intent(in) | group | ||
| ) |
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Definition at line 187 of file constraint_util.f90.
References molecule_types_new::get_molecule(), particle_set, and pv_constraint_low().
Referenced by integrator_utils::update_pv_particle_set(), and integrator_utils::update_pv_velocity().
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| subroutine constraint_util::pv_constraint_low | ( | INTEGER,intent(in) | ng3x3, |
| INTEGER,intent(in) | ng4x6, | ||
| TYPE(g3x3_constraint_type),dimension( : ),pointer | g3x3_list, | ||
| TYPE(g4x6_constraint_type),dimension( : ),pointer | g4x6_list, | ||
| TYPE(colvar_constraint_type),dimension( : ),pointer | colv_list, | ||
| INTEGER,intent(in) | first_atom, | ||
| TYPE(local_g3x3_constraint_type),dimension( : ),pointer | lg3x3, | ||
| TYPE(local_g4x6_constraint_type),dimension( : ),pointer | lg4x6, | ||
| TYPE(local_colvar_constraint_type),dimension( : ),pointer | lcolv, | ||
| TYPE(particle_type),dimension( : ),pointer | particle_set, | ||
| REAL(KIND=dp),dimension(3, 3),intent(inout) | pv | ||
| ) | [private] |
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Definition at line 265 of file constraint_util.f90.
References particle_set, and pv_colv_eval().
Referenced by pv_constraint().
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| subroutine,public constraint_util::restore_temporary_set | ( | TYPE(particle_type),dimension(:),pointer | particle_set, |
| TYPE(distribution_1d_type),pointer | local_particles, | ||
| REAL(KIND=dp),dimension(:, :),intent(inout),optional | pos, | ||
| REAL(KIND=dp),dimension(:, :),intent(inout),optional | vel | ||
| ) |
- History
- Teodoro Laino [tlaino] 2007
Definition at line 572 of file constraint_util.f90.
| subroutine,public constraint_util::update_temporary_set | ( | INTEGER,intent(in) | group, |
| REAL(KIND=dp),dimension(:, :),intent(inout),optional | pos, | ||
| REAL(KIND=dp),dimension(:, :),intent(inout),optional | vel | ||
| ) |
- History
- Teodoro Laino [tlaino] 2007
Definition at line 622 of file constraint_util.f90.
Variable Documentation
| CHARACTER(len=*),parameter,private constraint_util::moduleN = 'constraint_util' |
Definition at line 49 of file constraint_util.f90.
