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molfile_timestep_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
float *	coords
float *	velocities
double	physical_time
float	A
float	B
float	C
float	alpha
float	beta
float	gamma

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Member Data Documentation

float 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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_dlpoly_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_crd_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

float molfile_timestep_t::alpha

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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

float molfile_timestep_t::B

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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_dlpoly_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_crd_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

float molfile_timestep_t::beta

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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

float molfile_timestep_t::C

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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_dlpoly_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_crd_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

float* molfile_timestep_t::coords

space for coordinates of all atoms, arranged xyzxyzxyz Definition at line 131 of file molfile_plugin.h. Referenced by get_trajectory, main, read_amber_cdf_timestep, read_bgf_timestep, read_car_timestep, read_cor_timestep, read_cpmd_timestep, read_crd_timestep, read_cube_timestep, read_dlpoly_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_mol2_timestep, read_next_timestep, read_pqr_timestep, read_rst_timestep, read_tinker_timestep, read_trr_timestep, read_vaspoutcar_timestep, read_vaspposcar_timestep, read_vaspxdatcar_timestep, read_vaspxml_timestep, read_xsf_timestep, read_xyz_timestep, vtf_read_next_timestep, write_bgf_timestep, write_crd_timestep, write_js_timestep, write_mol2_timestep, write_pqr_timestep, write_rst_timestep, write_timestep, write_trr_timestep, write_vaspposcar_timestep, and write_xyz_timestep.

float molfile_timestep_t::gamma

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 Definition at line 142 of file molfile_plugin.h. Referenced by read_amber_cdf_timestep, read_car_timestep, read_crd_timestep, read_cube_timestep, read_g96_timestep, read_gro_timestep, read_js_timestep, read_lammps_timestep, read_mmtk_cdf_timestep, read_next_timestep, read_pqr_timestep, read_trr_timestep, read_xsf_timestep, vasp_timestep_unitcell, vtf_read_next_timestep, write_cryst1, write_js_timestep, write_pqr_cryst1, write_timestep, write_trr_timestep, and write_vaspposcar_timestep.

double molfile_timestep_t::physical_time

physical time point associated with this frame Definition at line 145 of file molfile_plugin.h.

float* molfile_timestep_t::velocities

NULL unless has_velocities is set Definition at line 132 of file molfile_plugin.h.

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

• molfile_plugin.h

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