#include <molfile_plugin.h>

Public Attributes
float *	coords
	coordinates of all atoms, arranged xyzxyzxyz More...

float *	velocities
	space for velocities of all atoms; same layout More...

double	physical_time
	physical time point associated with this frame More...


float	A
	Unit cell specification of the form A, B, C, alpha, beta, gamma. More...

float	B

float	C

float	alpha

float	beta

float	gamma

Member Data Documentation

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

float PLMD::molfile::molfile_timestep_t::alpha

float PLMD::molfile::molfile_timestep_t::B

float PLMD::molfile::molfile_timestep_t::beta

float PLMD::molfile::molfile_timestep_t::C

float* PLMD::molfile::molfile_timestep_t::coords

coordinates of all atoms, arranged xyzxyzxyz

float PLMD::molfile::molfile_timestep_t::gamma

double PLMD::molfile::molfile_timestep_t::physical_time

physical time point associated with this frame

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:

Public Attributes