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molfile_plugin.h File Reference

#include "vmdplugin.h"

Go to the source code of this file.

Compounds

struct  molfile_atom_t
struct  molfile_graphics_t
struct  molfile_metadata_t
struct  molfile_plugin_t
struct  molfile_qm_basis_t
struct  molfile_qm_hessian_t
struct  molfile_qm_metadata_t
struct  molfile_qm_sysinfo_t
struct  molfile_qm_t
struct  molfile_qm_timestep_metadata
struct  molfile_qm_timestep_t
struct  molfile_qm_wavefunction_t
struct  molfile_timestep_metadata
struct  molfile_timestep_t
struct  molfile_volumetric_readwrite_t
struct  molfile_volumetric_t

Defines

#define MOLFILE_PLUGIN_TYPE   "mol file reader"
#define MOLFILE_CONVERTER_PLUGIN_TYPE   "mol file converter"
#define MOLFILE_SUCCESS   0 /**< succeeded in reading file */
#define MOLFILE_EOF   -1 /**< end of file */
#define MOLFILE_ERROR   -1 /**< error reading/opening a file */
#define MOLFILE_NOSTRUCTUREDATA   -2 /**< no structure data in this file */
#define MOLFILE_NUMATOMS_UNKNOWN   -1 /**< unknown number of atoms */
#define MOLFILE_NUMATOMS_NONE   0 /**< no atoms in this file type */
#define MOLFILE_BUFSIZ   81 /**< maximum chars in string data */
#define MOLFILE_BIGBUFSIZ   4096 /**< maximum chars in long strings */
#define MOLFILE_MAXWAVEPERTS   25 /**< maximum number of wavefunctions
#define MOLFILE_DIRECTIO_MIN_BLOCK_SIZE   4096
#define MOLFILE_DIRECTIO_MAX_BLOCK_SIZE   4096
#define MOLFILE_QMSTATUS_UNKNOWN   -1
#define MOLFILE_QMSTATUS_OPT_CONV   0
#define MOLFILE_QMSTATUS_SCF_NOT_CONV   1
#define MOLFILE_QMSTATUS_OPT_NOT_CONV   2
#define MOLFILE_QMSTATUS_FILE_TRUNCATED   3
#define MOLFILE_SCFTYPE_UNKNOWN   -1
#define MOLFILE_SCFTYPE_NONE   0
#define MOLFILE_SCFTYPE_RHF   1
#define MOLFILE_SCFTYPE_UHF   2
#define MOLFILE_SCFTYPE_ROHF   3
#define MOLFILE_SCFTYPE_GVB   4
#define MOLFILE_SCFTYPE_MCSCF   5
#define MOLFILE_SCFTYPE_FF   6
#define MOLFILE_RUNTYPE_UNKNOWN   0
#define MOLFILE_RUNTYPE_ENERGY   1
#define MOLFILE_RUNTYPE_OPTIMIZE   2
#define MOLFILE_RUNTYPE_SADPOINT   3
#define MOLFILE_RUNTYPE_HESSIAN   4
#define MOLFILE_RUNTYPE_SURFACE   5
#define MOLFILE_RUNTYPE_GRADIENT   6
#define MOLFILE_RUNTYPE_MEX   7
#define MOLFILE_RUNTYPE_DYNAMICS   8
#define MOLFILE_RUNTYPE_PROPERTIES   9

Typedefs

typedef molfile_timestep_metadata molfile_timestep_metadata_t
typedef molfile_qm_timestep_metadata molfile_qm_timestep_metadata_t

Enumerations

enum  molfile_qm_wavefunc_type {
  MOLFILE_WAVE_CANON, MOLFILE_WAVE_GEMINAL, MOLFILE_WAVE_MCSCFNAT, MOLFILE_WAVE_MCSCFOPT,
  MOLFILE_WAVE_CINATUR, MOLFILE_WAVE_PIPEK, MOLFILE_WAVE_BOYS, MOLFILE_WAVE_RUEDEN,
  MOLFILE_WAVE_NAO, MOLFILE_WAVE_PNAO, MOLFILE_WAVE_NHO, MOLFILE_WAVE_PNHO,
  MOLFILE_WAVE_NBO, MOLFILE_WAVE_PNBO, MOLFILE_WAVE_PNLMO, MOLFILE_WAVE_NLMO,
  MOLFILE_WAVE_MOAO, MOLFILE_WAVE_NATO, MOLFILE_WAVE_UNKNOWN
}
enum  molfile_qm_charge_type {
  MOLFILE_QMCHARGE_UNKNOWN, MOLFILE_QMCHARGE_MULLIKEN, MOLFILE_QMCHARGE_LOWDIN, MOLFILE_QMCHARGE_ESP,
  MOLFILE_QMCHARGE_NPA
}
enum  molfile_graphics_type {
  MOLFILE_POINT, MOLFILE_TRIANGLE, MOLFILE_TRINORM, MOLFILE_NORMS,
  MOLFILE_LINE, MOLFILE_CYLINDER, MOLFILE_CAPCYL, MOLFILE_CONE,
  MOLFILE_SPHERE, MOLFILE_TEXT, MOLFILE_COLOR, MOLFILE_TRICOLOR
}


Detailed Description

API for C extensions to define a way to load structure, coordinate, trajectory, and volumetric data files

Definition in file molfile_plugin.h.


Define Documentation

#define MOLFILE_ALTLOC   0x0040 /**< Multiple conformations present */
 

Plugin optional data field availability flag

Definition at line 165 of file molfile_plugin.h.

Referenced by addAtoms, parseStructure, read_pdb_structure, vtf_parse_atom, and write_structure.

#define MOLFILE_ATOMICNUMBER   0x0080 /**< Atomic element number provided */
 

Plugin optional data field availability flag

Definition at line 166 of file molfile_plugin.h.

Referenced by addAtoms, DEN_POT_WFK_read_structure, GEO_read_structure, open_xbgf_read, parseStructure, read_cpmdlog_structure, read_cube_structure, read_gamess_structure, read_gaussian_structure, read_js_structure, read_lammps_structure, read_molden_structure, read_orca_structure, read_parm7_structure, read_pdb_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, read_xyz_structure, vtf_parse_atom, write_js_structure, and write_structure.

#define MOLFILE_BADOPTIONS   0xFFFFFFFF /**< Detect badly behaved plugins */
 

Plugin optional data field availability flag

Definition at line 171 of file molfile_plugin.h.

#define MOLFILE_BFACTOR   0x0004 /**< B-factor data provided */
 

Plugin optional data field availability flag

Definition at line 161 of file molfile_plugin.h.

Referenced by addAtoms, open_xbgf_read, parseStructure, read_js_structure, read_pdb_structure, vtf_parse_atom, write_js_structure, and write_structure.

#define MOLFILE_BIGBUFSIZ   4096 /**< maximum chars in long strings */
 

Definition at line 58 of file molfile_plugin.h.

Referenced by hoomd_parse_line.

#define MOLFILE_BONDSSPECIAL   0x0100 /**< Only non-standard bonds provided */
 

Plugin optional data field availability flag

Definition at line 167 of file molfile_plugin.h.

Referenced by read_pdb_structure, and read_pdbx_structure.

#define MOLFILE_BUFSIZ   81 /**< maximum chars in string data */
 

Maximum string size macro

Definition at line 57 of file molfile_plugin.h.

Referenced by check_add_wavefunctions, get_basis, get_basis_options, get_input_structure, get_internal_basis, get_proc_mem, get_traj_frame, get_wavefunction, have_cpmd, have_gaussian, parse_static_data, read_timestep, and xml_new_tag.

#define MOLFILE_CHARGE   0x0010 /**< Atomic charge provided */
 

Plugin optional data field availability flag

Definition at line 163 of file molfile_plugin.h.

Referenced by open_bgf_read, open_mol2_read, open_xbgf_read, parseStructure, read_car_structure, read_cpmdlog_structure, read_cube_structure, read_gaussian_structure, read_js_structure, read_lammps_structure, read_mdf_structure, read_parm7_structure, read_parm_structure, read_pqr_structure, read_psf, vtf_parse_atom, write_hoomd_structure, write_js_structure, write_pqr_structure, and xml_new_tag.

#define MOLFILE_CONVERTER_PLUGIN_TYPE   "mol file converter"
 

File converter plugins use the same API but register under a different type so that regular file readers can have priority.

Definition at line 43 of file molfile_plugin.h.

Referenced by VMDPLUGIN_init.

#define MOLFILE_DIRECTIO_MAX_BLOCK_SIZE   4096
 

Definition at line 76 of file molfile_plugin.h.

Referenced by open_js_read, and read_js_structure.

#define MOLFILE_DIRECTIO_MIN_BLOCK_SIZE   4096
 

Hard-coded direct-I/O page size constants for use by both VMD and the plugins that want to use direct, unbuffered I/O for high performance with SSDs etc. We use two constants to define the range of hardware page sizes that we can support, so that we can add support for larger 8KB or 16KB page sizes in the future as they become more prevalent in high-end storage systems.

At present, VMD uses a hard-coded 4KB page size to reduce memory fragmentation, but these constants will make it easier to enable the use of larger page sizes in the future if it becomes necessary.

Definition at line 75 of file molfile_plugin.h.

Referenced by js_blockio_check_and_set.

#define MOLFILE_EOF   -1 /**< end of file */
 

Definition at line 47 of file molfile_plugin.h.

Referenced by DEN_POT_WFK_read_next_timestep, GEO_read_next_timestep, read_bgf_timestep, read_car_timestep, read_cube_timestep, read_dlpoly_config_structure, read_dlpoly_config_timestep, read_dlpoly_structure, read_dlpoly_timestep, read_js_timestep, read_next_timestep, read_pqr_timestep, read_vasp5xdatcar_timestep, read_vaspoutcar_timestep, read_vaspposcar_timestep, read_vaspxdatcar_timestep, read_vaspxml_timestep, read_xbgf_timestep, and vtf_read_next_timestep.

#define MOLFILE_ERROR   -1 /**< error reading/opening a file */
 

Definition at line 48 of file molfile_plugin.h.

Referenced by DEN_read_volumetric_data, DEN_read_volumetric_metadata, fill_basis_arrays, GEO_read_structure, get_basis, get_basis_options, hoomd_parse_line, open_hoomd_read, POT_read_volumetric_data, POT_read_volumetric_metadata, ReadPARM::preadln, read_amber_cdf_timestep, read_avsfield_data, read_bgf_bonds, read_bgf_bonds_aux, read_bgf_structure, read_bgf_timestep, read_binary_dx_data, read_biomocca_data, read_bonds, read_brix_data, read_car_structure, read_car_timestep, read_ccp4_data, read_cdf_structure, read_cdf_timestep, read_cor_structure, read_cor_timestep, read_cpmd_structure, read_cpmd_timestep, read_crd_timestep, read_cube_data, read_cube_structure, read_cube_timestep, read_dlpoly_config_structure, read_dlpoly_config_timestep, read_dlpoly_structure, read_dlpoly_timestep, read_dsn6_data, read_dx_data, read_edm_data, read_fs4_data, read_g96_structure, read_g96_timestep, read_grd_data, read_grid_data, read_gro_structure, read_gro_timestep, read_hoomd_structure, read_hoomd_timestep, read_lammps_structure, read_lammps_timestep, read_map_data, read_mdf_bonds, read_mdf_structure, read_mmcif_structure, read_mmcif_timestep, read_mmtk_cdf_structure, read_mmtk_cdf_timestep, read_mol2, read_mol2_bonds, read_mol2_bonds_aux, read_mol2_timestep, read_molden_metadata, read_molden_rundata, read_molden_structure, read_next_timestep, read_pbeq_data, read_pdbx_structure, read_pdbx_timestep, read_phi_data, read_plt_data, read_pqr_structure, read_pqr_timestep, read_psf, read_qm_timestep_metadata, read_rawgraphics, read_rst_timestep, read_situs_data, read_structure, read_timestep, read_timestep_metadata, read_tinker_structure, read_tinker_timestep, read_tng_bonds, read_tng_timestep, read_trr_timestep, read_uhbd_data, read_vasp5xdatcar_structure, read_vaspchgcar_data, read_vaspchgcar_metadata, read_vaspoutcar_structure, read_vaspparchg_data, read_vaspparchg_metadata, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_volumetric_data, read_volumetric_metadata, read_vtk_data, read_xbgf_bonds, read_xbgf_bonds_aux, read_xbgf_structure, read_xbgf_timestep, read_xsf_data, read_xsf_structure, read_xsf_timestep, read_xyz_structure, read_xyz_timestep, ReadPARM::readparm, vtf_parse_atom, vtf_parse_bond, vtf_parse_pbc, vtf_parse_structure, vtf_parse_timestep, vtf_read_bonds, vtf_read_next_timestep, WFK_read_volumetric_data, WFK_read_volumetric_metadata, write_edm_data, write_js_timestep, write_pqr_timestep, write_situs_data, write_structure, write_timestep, write_tng_bonds, write_tng_timestep, write_trr_timestep, write_vaspposcar_structure, and write_vaspposcar_timestep.

#define MOLFILE_INSERTION   0x0001 /**< insertion codes provided */
 

Plugin optional data field availability flag

Definition at line 159 of file molfile_plugin.h.

Referenced by addAtoms, open_bgf_read, open_xbgf_read, parseStructure, read_pdb_structure, read_psf, vtf_parse_atom, and write_structure.

#define MOLFILE_MASS   0x0008 /**< Atomic mass provided */
 

Plugin optional data field availability flag

Definition at line 162 of file molfile_plugin.h.

Referenced by DEN_POT_WFK_read_structure, GEO_read_structure, parseStructure, read_cpmdlog_structure, read_cube_structure, read_gaussian_structure, read_hoomd_structure, read_js_structure, read_lammps_structure, read_parm7_structure, read_parm_structure, read_pdb_structure, read_psf, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, read_xyz_structure, vtf_parse_atom, write_hoomd_structure, write_js_structure, and xml_new_tag.

#define MOLFILE_MAXWAVEPERTS   25 /**< maximum number of wavefunctions
 

Definition at line 60 of file molfile_plugin.h.

Referenced by read_qm_timestep_metadata.

#define MOLFILE_NOOPTIONS   0x0000 /**< no optional data */
 

Plugin optional data field availability flag

Definition at line 158 of file molfile_plugin.h.

Referenced by _vtf_open_file_read, open_hoomd_read, open_mol2_read, read_cor_structure, read_cpmd_structure, read_dlpoly_config_structure, read_dlpoly_structure, read_g96_structure, read_gro_structure, read_js_structure, read_lammps_structure, read_mmtk_cdf_structure, read_parm7_structure, read_pdbx_structure, read_tinker_structure, and read_tng_structure.

#define MOLFILE_NOSTRUCTUREDATA   -2 /**< no structure data in this file */
 

Definition at line 49 of file molfile_plugin.h.

Referenced by _vtf_open_file_read, read_cdf_structure, read_js_structure, read_pdbx_structure, vtf_parse_structure, and write_js_structure.

#define MOLFILE_NUMATOMS_NONE   0 /**< no atoms in this file type */
 

Definition at line 52 of file molfile_plugin.h.

Referenced by open_avsfield_read, open_biomocca_read, open_brix_read, open_ccp4_read, open_cor_file, open_dsn6_read, open_dx_read, open_edm_read, open_fs4_read, open_grd_read, open_grid_read, open_map_read, open_pbeq_read, open_phi_read, open_plt_read, open_psf_read, open_situs_read, open_spider_read, open_uhbd_read, and open_vtk_read.

#define MOLFILE_NUMATOMS_UNKNOWN   -1 /**< unknown number of atoms */
 

Definition at line 51 of file molfile_plugin.h.

Referenced by _vtf_open_file_read, main, open_crd_read, open_file_read, open_vasp5xdatcar_read, open_vaspchgcar_read, open_vaspoutcar_read, open_vaspparchg_read, open_vaspposcar_read, open_vaspxdatcar_read, and open_vaspxml_read.

#define MOLFILE_OCCUPANCY   0x0002 /**< occupancy data provided */
 

Plugin optional data field availability flag

Definition at line 160 of file molfile_plugin.h.

Referenced by addAtoms, open_xbgf_read, parseStructure, read_js_structure, read_mdf_structure, read_pdb_structure, vtf_parse_atom, write_js_structure, and write_structure.

#define MOLFILE_PLUGIN_TYPE   "mol file reader"
 

Define a common plugin type to be used when registering the plugin.

Definition at line 37 of file molfile_plugin.h.

Referenced by register_cb, and VMDPLUGIN_init.

#define MOLFILE_QMSTATUS_FILE_TRUNCATED   3
 

Definition at line 293 of file molfile_plugin.h.

Referenced by analyze_traj, and get_wavefunction.

#define MOLFILE_QMSTATUS_OPT_CONV   0
 

Definition at line 290 of file molfile_plugin.h.

Referenced by analyze_traj, and get_traj_frame.

#define MOLFILE_QMSTATUS_OPT_NOT_CONV   2
 

Definition at line 292 of file molfile_plugin.h.

Referenced by analyze_traj, and get_traj_frame.

#define MOLFILE_QMSTATUS_SCF_NOT_CONV   1
 

Definition at line 291 of file molfile_plugin.h.

Referenced by analyze_traj.

#define MOLFILE_QMSTATUS_UNKNOWN   -1
 

Definition at line 289 of file molfile_plugin.h.

Referenced by analyze_traj, get_traj_frame, and init_qmdata.

#define MOLFILE_QMTS_GRADIENT   0x0001 /**< energy gradients provided */
 

Flags indicating availability of optional data fields for QM timesteps

Definition at line 180 of file molfile_plugin.h.

#define MOLFILE_QMTS_NOOPTIONS   0x0000 /**< no optional data */
 

Flags indicating availability of optional data fields for QM timesteps

Definition at line 179 of file molfile_plugin.h.

#define MOLFILE_QMTS_SCFITER   0x0002
 

Flags indicating availability of optional data fields for QM timesteps

Definition at line 181 of file molfile_plugin.h.

#define MOLFILE_RADIUS   0x0020 /**< Atomic VDW radius provided */
 

Plugin optional data field availability flag

Definition at line 164 of file molfile_plugin.h.

Referenced by DEN_POT_WFK_read_structure, GEO_read_structure, parseStructure, read_cpmdlog_structure, read_cube_structure, read_gaussian_structure, read_hoomd_structure, read_js_structure, read_lammps_structure, read_pdb_structure, read_pqr_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, read_xyz_structure, vtf_parse_atom, write_hoomd_structure, write_js_structure, write_pqr_structure, and xml_new_tag.

#define MOLFILE_RUNTYPE_DYNAMICS   8
 

Definition at line 314 of file molfile_plugin.h.

#define MOLFILE_RUNTYPE_ENERGY   1
 

Definition at line 307 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_job_info.

#define MOLFILE_RUNTYPE_GRADIENT   6
 

Definition at line 312 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_final_properties, get_job_info, and get_traj_frame.

#define MOLFILE_RUNTYPE_HESSIAN   4
 

Definition at line 310 of file molfile_plugin.h.

Referenced by get_contrl, get_contrl_firefly, get_final_properties, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata.

#define MOLFILE_RUNTYPE_MEX   7
 

Definition at line 313 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame.

#define MOLFILE_RUNTYPE_OPTIMIZE   2
 

Definition at line 308 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_job_info, and get_traj_frame.

#define MOLFILE_RUNTYPE_PROPERTIES   9
 

Definition at line 317 of file molfile_plugin.h.

#define MOLFILE_RUNTYPE_SADPOINT   3
 

Definition at line 309 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame.

#define MOLFILE_RUNTYPE_SURFACE   5
 

Definition at line 311 of file molfile_plugin.h.

Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame.

#define MOLFILE_RUNTYPE_UNKNOWN   0
 

Definition at line 306 of file molfile_plugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define MOLFILE_SCFTYPE_FF   6
 

Definition at line 303 of file molfile_plugin.h.

#define MOLFILE_SCFTYPE_GVB   4
 

Definition at line 301 of file molfile_plugin.h.

Referenced by check_add_wavefunctions, get_contrl, and get_contrl_firefly.

#define MOLFILE_SCFTYPE_MCSCF   5
 

Definition at line 302 of file molfile_plugin.h.

Referenced by check_add_wavefunctions, get_contrl, get_contrl_firefly, and parse_static_data.

#define MOLFILE_SCFTYPE_NONE   0
 

Definition at line 297 of file molfile_plugin.h.

Referenced by get_contrl, get_contrl_firefly, and get_mcscf.

#define MOLFILE_SCFTYPE_RHF   1
 

Definition at line 298 of file molfile_plugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define MOLFILE_SCFTYPE_ROHF   3
 

Definition at line 300 of file molfile_plugin.h.

Referenced by get_contrl, and get_contrl_firefly.

#define MOLFILE_SCFTYPE_UHF   2
 

Definition at line 299 of file molfile_plugin.h.

Referenced by check_add_wavefunctions, get_contrl, and get_contrl_firefly.

#define MOLFILE_SCFTYPE_UNKNOWN   -1
 

Definition at line 296 of file molfile_plugin.h.

#define MOLFILE_SUCCESS   0 /**< succeeded in reading file */
 

Definition at line 46 of file molfile_plugin.h.


Typedef Documentation

typedef struct molfile_qm_timestep_metadata molfile_qm_timestep_metadata_t
 

Sizes of various QM-related, per-timestep data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data.

typedef struct molfile_timestep_metadata molfile_timestep_metadata_t
 


Enumeration Type Documentation

enum molfile_graphics_type
 

Enumeration of all of the supported graphics objects that can be read from graphics file reader plugins.

Enumeration values:
MOLFILE_POINT 
MOLFILE_TRIANGLE 
MOLFILE_TRINORM 
MOLFILE_NORMS 
MOLFILE_LINE 
MOLFILE_CYLINDER 
MOLFILE_CAPCYL 
MOLFILE_CONE 
MOLFILE_SPHERE 
MOLFILE_TEXT 
MOLFILE_COLOR 
MOLFILE_TRICOLOR 

Definition at line 549 of file molfile_plugin.h.

enum molfile_qm_charge_type
 

Enumeration of all of the supported QM related charge types

Enumeration values:
MOLFILE_QMCHARGE_UNKNOWN 
MOLFILE_QMCHARGE_MULLIKEN 
MOLFILE_QMCHARGE_LOWDIN 
MOLFILE_QMCHARGE_ESP 
MOLFILE_QMCHARGE_NPA 

Definition at line 474 of file molfile_plugin.h.

enum molfile_qm_wavefunc_type
 

Enumeration of all of the wavefunction types that can be read from QM file reader plugins.

CANON = canonical (i.e diagonalized) wavefunction GEMINAL = GVB-ROHF geminal pairs MCSCFNAT = Multi-Configuration SCF natural orbitals MCSCFOPT = Multi-Configuration SCF optimized orbitals CINATUR = Configuration-Interaction natural orbitals BOYS = Boys localization RUEDEN = Ruedenberg localization PIPEK = Pipek-Mezey population localization

NBO related localizations: -------------------------- NAO = Natural Atomic Orbitals PNAO = pre-orthogonal NAOs NBO = Natural Bond Orbitals PNBO = pre-orthogonal NBOs NHO = Natural Hybrid Orbitals PNHO = pre-orthogonal NHOs NLMO = Natural Localized Molecular Orbitals PNLMO = pre-orthogonal NLMOs

UNKNOWN = Use this for any type not listed here You can use the string field for description

Enumeration values:
MOLFILE_WAVE_CANON 
MOLFILE_WAVE_GEMINAL 
MOLFILE_WAVE_MCSCFNAT 
MOLFILE_WAVE_MCSCFOPT 
MOLFILE_WAVE_CINATUR 
MOLFILE_WAVE_PIPEK 
MOLFILE_WAVE_BOYS 
MOLFILE_WAVE_RUEDEN 
MOLFILE_WAVE_NAO 
MOLFILE_WAVE_PNAO 
MOLFILE_WAVE_NHO 
MOLFILE_WAVE_PNHO 
MOLFILE_WAVE_NBO 
MOLFILE_WAVE_PNBO 
MOLFILE_WAVE_PNLMO 
MOLFILE_WAVE_NLMO 
MOLFILE_WAVE_MOAO 
MOLFILE_WAVE_NATO 
MOLFILE_WAVE_UNKNOWN 

Definition at line 458 of file molfile_plugin.h.


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