|
| subroutine, public | motion_utils::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 | motion_utils::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 | motion_utils::get_output_format (section, path, my_form, my_ext) |
| | Info on the unit to be opened to dump MD informations.
|
| |
| subroutine, public | motion_utils::write_stress_tensor_to_file (virial, cell, motion_section, itimes, time, pos, act) |
| | Prints the Stress Tensor.
|
| |
| subroutine, public | motion_utils::write_simulation_cell (cell, motion_section, itimes, time, pos, act) |
| | Prints the Simulation Cell.
|
| |
1.9.8