Routines to handle the virtual site constraint/restraint. More...
Functions | |
| subroutine, public | vsite_force_control (force_env, error) |
| control force distribution for virtual sites | |
| subroutine, public | shake_vsite_int (molecule, pos, error) |
| Intramolecular virtual site. | |
| subroutine, public | shake_vsite_ext (gci, pos, error) |
| Intramolecular virtual site. | |
| subroutine | shake_vsite_low (vsite_list, nvsite, first_atom, pos, error) |
| subroutine, public | force_vsite_int (molecule, particle_set) |
| Intramolecular virtual site. | |
| subroutine, public | force_vsite_ext (gci, particle_set) |
| Intramolecular virtual site. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'constraint_vsite' |
Detailed Description
Routines to handle the virtual site constraint/restraint.
- History
- Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints (patch by Marcel Baer)
Function Documentation
| subroutine,public constraint_vsite::force_vsite_ext | ( | TYPE(global_constraint_type),pointer | gci, |
| TYPE(particle_type),dimension( : ),pointer | particle_set | ||
| ) |
Intramolecular virtual site.
- History
- 12.2008 Marcel Bear
Definition at line 232 of file constraint_vsite.f90.
Referenced by vsite_force_control().
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| subroutine,public constraint_vsite::force_vsite_int | ( | TYPE(molecule_type),pointer | molecule, |
| TYPE(particle_type),dimension( : ),pointer | particle_set | ||
| ) |
Intramolecular virtual site.
- History
- 12.2008 Marcel Bear
Definition at line 193 of file constraint_vsite.f90.
References molecule_types_new::get_molecule(), and molecule_kind_types::get_molecule_kind().
Referenced by vsite_force_control().
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| subroutine,public constraint_vsite::shake_vsite_ext | ( | TYPE(global_constraint_type),pointer | gci, |
| REAL(KIND=dp),dimension( :, : ),intent(inout) | pos, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Intramolecular virtual site.
- History
- 12.2008 Marcel Baer
Definition at line 143 of file constraint_vsite.f90.
References shake_vsite_low().
Referenced by constraint::shake_control().
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| subroutine,public constraint_vsite::shake_vsite_int | ( | TYPE(molecule_type),pointer | molecule, |
| REAL(KIND=dp),dimension( :, : ),intent(inout) | pos, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Intramolecular virtual site.
- History
- 12.2008 Marcel Baer
Definition at line 121 of file constraint_vsite.f90.
References molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), and shake_vsite_low().
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| subroutine constraint_vsite::shake_vsite_low | ( | TYPE(vsite_constraint_type),dimension( : ) | vsite_list, |
| INTEGER,intent(in) | nvsite, | ||
| INTEGER,intent(in) | first_atom, | ||
| REAL(KIND=dp),dimension( :, : ),intent(inout) | pos, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
- History
- 12.2008 Marcel Bear
Definition at line 164 of file constraint_vsite.f90.
Referenced by shake_vsite_ext(), and shake_vsite_int().
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| subroutine,public constraint_vsite::vsite_force_control | ( | TYPE(force_env_type),pointer | force_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
control force distribution for virtual sites
- History
- none
- Date:
- 12.2008
Definition at line 52 of file constraint_vsite.f90.
References cp_subsys_types::cp_subsys_get(), force_env_types::force_env_get(), force_vsite_ext(), force_vsite_int(), and molecule_kind_types::get_molecule_kind().
Referenced by force_env_methods::force_env_calc_energy_force().
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Variable Documentation
| CHARACTER(len=*),parameter,private constraint_vsite::moduleN = 'constraint_vsite' |
Definition at line 41 of file constraint_vsite.f90.
