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PLMD::molfile::molfile_timestep_t Struct Reference

#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: