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(git:b77b4be)
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(git:b77b4be)
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Output Utilities for MOTION_SECTION. More...
Functions/Subroutines | |
| subroutine, public | rot_ana (particles, mat, dof, print_section, keep_rotations, mass_weighted, natoms, rot_dof, inertia) |
| Performs an analysis of the principal inertia axis Getting back the generators of the translating and rotating frame. | |
| subroutine, public | write_trajectory (force_env, root_section, it, time, dtime, etot, pk_name, pos, act, middle_name, particles, extended_xmol_title) |
| Prints the information controlled by the TRAJECTORY section. | |
| subroutine, public | get_output_format (section, path, my_form, my_ext) |
| Info on the unit to be opened to dump MD informations. | |
| subroutine, public | write_stress_tensor_to_file (virial, cell, motion_section, itimes, time, pos, act) |
| Prints the Stress Tensor. | |
| subroutine, public | write_simulation_cell (cell, motion_section, itimes, time, pos, act) |
| Prints the Simulation Cell. | |
Variables | |
| real(kind=dp), parameter, public | thrs_motion = 5.0E-10_dp |
Output Utilities for MOTION_SECTION.
| subroutine, public motion_utils::rot_ana | ( | type(particle_type), dimension(:), pointer | particles, |
| real(kind=dp), dimension(:, :), optional, pointer | mat, | ||
| integer, intent(out) | dof, | ||
| type(section_vals_type), pointer | print_section, | ||
| logical, intent(in) | keep_rotations, | ||
| logical, intent(in) | mass_weighted, | ||
| integer, intent(in) | natoms, | ||
| integer, intent(out), optional | rot_dof, | ||
| real(kind=dp), dimension(3), intent(out), optional | inertia | ||
| ) |
Performs an analysis of the principal inertia axis Getting back the generators of the translating and rotating frame.
| particles | ... |
| mat | ... |
| dof | ... |
| print_section | ... |
| keep_rotations | ... |
| mass_weighted | ... |
| natoms | ... |
| rot_dof | ... |
| inertia | ... |
Definition at line 79 of file motion_utils.F.
| subroutine, public motion_utils::write_trajectory | ( | type(force_env_type), pointer | force_env, |
| type(section_vals_type), pointer | root_section, | ||
| integer, intent(in) | it, | ||
| real(kind=dp), intent(in) | time, | ||
| real(kind=dp), intent(in) | dtime, | ||
| real(kind=dp), intent(in) | etot, | ||
| character(len=*), optional | pk_name, | ||
| character(len=default_string_length), optional | pos, | ||
| character(len=default_string_length), optional | act, | ||
| character(len=*), optional | middle_name, | ||
| type(particle_list_type), optional, pointer | particles, | ||
| logical, intent(in), optional | extended_xmol_title | ||
| ) |
Prints the information controlled by the TRAJECTORY section.
| force_env | ... |
| root_section | ... |
| it | ... |
| time | ... |
| dtime | ... |
| etot | ... |
| pk_name | ... |
| pos | ... |
| act | ... |
| middle_name | ... |
| particles | ... |
| extended_xmol_title | ... |
Definition at line 278 of file motion_utils.F.
| subroutine, public motion_utils::get_output_format | ( | type(section_vals_type), pointer | section, |
| character(len=*), intent(in), optional | path, | ||
| character(len=*), intent(out) | my_form, | ||
| character(len=*), intent(out) | my_ext | ||
| ) |
Info on the unit to be opened to dump MD informations.
| section | ... |
| path | ... |
| my_form | ... |
| my_ext | ... |
Definition at line 484 of file motion_utils.F.
| subroutine, public motion_utils::write_stress_tensor_to_file | ( | type(virial_type), pointer | virial, |
| type(cell_type), pointer | cell, | ||
| type(section_vals_type), pointer | motion_section, | ||
| integer, intent(in) | itimes, | ||
| real(kind=dp), intent(in) | time, | ||
| character(len=default_string_length), intent(in), optional | pos, | ||
| character(len=default_string_length), intent(in), optional | act | ||
| ) |
Prints the Stress Tensor.
| virial | ... |
| cell | ... |
| motion_section | ... |
| itimes | ... |
| time | ... |
| pos | ... |
| act | ... |
Definition at line 525 of file motion_utils.F.
| subroutine, public motion_utils::write_simulation_cell | ( | type(cell_type), pointer | cell, |
| type(section_vals_type), pointer | motion_section, | ||
| integer, intent(in) | itimes, | ||
| real(kind=dp), intent(in) | time, | ||
| character(len=default_string_length), intent(in), optional | pos, | ||
| character(len=default_string_length), intent(in), optional | act | ||
| ) |
Prints the Simulation Cell.
| cell | ... |
| motion_section | ... |
| itimes | ... |
| time | ... |
| pos | ... |
| act | ... |
Definition at line 597 of file motion_utils.F.
| real(kind=dp), parameter, public motion_utils::thrs_motion = 5.0E-10_dp |
Definition at line 60 of file motion_utils.F.
1.9.8