#include <molfile_plugin.h>
float PLMD::molfile::molfile_timestep_t::A |
Unit cell specification of the form A, B, C, alpha, beta, gamma.
notes: A, B, C are side lengths of the unit cell alpha = angle between b and c beta = angle between a and c gamma = angle between a and b
◆ alpha
float PLMD::molfile::molfile_timestep_t::alpha |
float PLMD::molfile::molfile_timestep_t::B |
◆ beta
float PLMD::molfile::molfile_timestep_t::beta |
float PLMD::molfile::molfile_timestep_t::C |
◆ coords
float* PLMD::molfile::molfile_timestep_t::coords |
coordinates of all atoms, arranged xyzxyzxyz
◆ gamma
float PLMD::molfile::molfile_timestep_t::gamma |
◆ physical_time
double PLMD::molfile::molfile_timestep_t::physical_time |
physical time point associated with this frame
◆ velocities
float* PLMD::molfile::molfile_timestep_t::velocities |
space for velocities of all atoms; same layout
NULL unless has_velocities is set
The documentation for this struct was generated from the following file: