PLMD::molfile::molfile_timestep_t Struct Reference

Per-timestep atom coordinates, velocities, time, energies and periodic cell info. More...

#include <molfile_plugin.h>

Public Attributes
float	A
	Unit cell specification of the form A, B, C, alpha, beta, gamma.
float	alpha
float	B
float	beta
float	C
float *	coords
	coordinates of all atoms, arranged xyzxyzxyz
float	gamma
double	physical_time
	physical time point associated with this frame
float *	velocities
	space for velocities of all atoms; same layout

Detailed Description

Per-timestep atom coordinates, velocities, time, energies and periodic cell info.

Member Data Documentation

A

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

B

float PLMD::molfile::molfile_timestep_t::B

beta

float PLMD::molfile::molfile_timestep_t::beta

C

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

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The documentation for this struct was generated from the following file:

• molfile/molfile_plugin.h