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molfile_atom_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes

char name [16]
char type [16]
char resname [8]
int resid
char segid [8]
char chain [2]
char altloc [2]
char insertion [2]
float occupancy
float bfactor
float mass
float charge
float radius
int atomicnumber


Detailed Description

Per-atom attributes and information.

Definition at line 77 of file molfile_plugin.h.


Member Data Documentation

char molfile_atom_t::altloc[2]
 

optional PDB alternate location code

Definition at line 87 of file molfile_plugin.h.

Referenced by read_pdb_structure, write_structure, and write_timestep.

int molfile_atom_t::atomicnumber
 

optional element atomic number

Definition at line 94 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_cube_structure, read_pdb_structure, read_xsf_structure, read_xyz_structure, write_bgf_timestep, write_structure, and write_timestep.

float molfile_atom_t::bfactor
 

optional B-factor value

Definition at line 90 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_pdb_structure, write_bgf_timestep, write_structure, and write_timestep.

char molfile_atom_t::chain[2]
 

required chain name, or ""

Definition at line 84 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_car_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm7_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, set_atom_attributes, write_bgf_timestep, and write_timestep.

float molfile_atom_t::charge
 

optional charge value

Definition at line 92 of file molfile_plugin.h.

Referenced by parse_parm7_charge, read_bgf_structure, read_car_structure_line, read_gamess_structure, read_mdf_structure_line, read_mol2, read_parm_structure, read_pqr_structure, read_psf, write_bgf_timestep, write_mol2_timestep, write_pqr_atom, write_pqr_structure, and write_psf_structure.

char molfile_atom_t::insertion[2]
 

optional PDB insertion code

Definition at line 88 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_pdb_structure, write_structure, and write_timestep.

float molfile_atom_t::mass
 

optional mass value

Definition at line 91 of file molfile_plugin.h.

Referenced by parse_parm7_mass, read_cube_structure, read_parm_structure, read_pdb_structure, read_psf, read_xsf_structure, read_xyz_structure, and write_psf_structure.

char molfile_atom_t::name[16]
 

required atom name string

Definition at line 79 of file molfile_plugin.h.

Referenced by get_atom_radius, parse_parm7_atoms, read_bgf_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, set_atom_attributes, write_bgf_timestep, write_mol2_timestep, write_pqr_atom, write_psf_structure, and write_timestep.

float molfile_atom_t::occupancy
 

optional occupancy value

Definition at line 89 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_mdf_structure_line, read_pdb_structure, write_bgf_timestep, write_structure, and write_timestep.

float molfile_atom_t::radius
 

optional radius value

Definition at line 93 of file molfile_plugin.h.

Referenced by read_cube_structure, read_pdb_structure, read_pqr_structure, read_xsf_structure, read_xyz_structure, write_pqr_atom, and write_pqr_structure.

int molfile_atom_t::resid
 

required integer residue ID

Definition at line 82 of file molfile_plugin.h.

Referenced by parse_parm7_respointers, read_bgf_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, set_atom_attributes, write_bgf_timestep, write_mol2_timestep, write_pqr_atom, write_psf_structure, and write_timestep.

char molfile_atom_t::resname[8]
 

required residue name string

Definition at line 81 of file molfile_plugin.h.

Referenced by parse_parm7_respointers, read_bgf_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, set_atom_attributes, write_bgf_timestep, write_mol2_timestep, write_pqr_atom, write_psf_structure, and write_timestep.

char molfile_atom_t::segid[8]
 

required segment name string, or ""

Definition at line 83 of file molfile_plugin.h.

Referenced by read_bgf_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm7_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, write_bgf_timestep, write_psf_structure, and write_timestep.

char molfile_atom_t::type[16]
 

required atom type string

Definition at line 80 of file molfile_plugin.h.

Referenced by get_atom_radius, parse_parm7_atype, read_bgf_structure, read_car_structure_line, read_cor_structure, read_cpmd_structure, read_cube_structure, read_dlpoly_structure, read_g96_structure, read_gamess_structure, read_gro_structure, read_lammps_structure, read_mdf_structure_line, read_mmtk_cdf_structure, read_mol2, read_molden_structure, read_parm_structure, read_pdb_structure, read_pqr_structure, read_psf, read_tinker_structure, read_xsf_structure, read_xyz_structure, write_bgf_timestep, write_mol2_timestep, write_psf_structure, and write_xyz_timestep.


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