#include "vmdplugin.h"
Go to the source code of this file.
Definition in file molfile_plugin.h.
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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. |
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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_lammpsyaml_structure, read_molden_structure, read_orca_structure, read_parm7_structure, read_pdb_structure, read_qcschema_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. |
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Plugin optional data field availability flag Definition at line 171 of file molfile_plugin.h. |
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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. |
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Definition at line 58 of file molfile_plugin.h. Referenced by hoomd_parse_line. |
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Plugin optional data field availability flag Definition at line 167 of file molfile_plugin.h. Referenced by read_pdb_structure, and read_pdbx_structure. |
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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. |
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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_lammpsyaml_structure, read_mdf_structure, read_parm7_structure, read_parm_structure, read_pqr_structure, read_psf, read_tpr_structure, vtf_parse_atom, write_hoomd_structure, write_js_structure, write_pqr_structure, and xml_new_tag. |
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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. |
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Definition at line 76 of file molfile_plugin.h. Referenced by open_js_read, read_js_structure, and write_js_timestep. |
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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. |
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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. |
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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_lammpsyaml_structure, read_parm7_structure, read_parm_structure, read_pdb_structure, read_psf, read_tpr_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, and xml_new_tag. |
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Definition at line 60 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata. |
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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_lammpsyaml_structure, read_mmtk_cdf_structure, read_parm7_structure, read_pdbx_structure, read_tinker_structure, and read_tng_structure. |
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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. |
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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. |
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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. |
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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. |
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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. |
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Definition at line 338 of file molfile_plugin.h. Referenced by analyze_traj, and get_wavefunction. |
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Definition at line 335 of file molfile_plugin.h. Referenced by analyze_traj, and get_traj_frame. |
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Definition at line 337 of file molfile_plugin.h. Referenced by analyze_traj, and get_traj_frame. |
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Definition at line 336 of file molfile_plugin.h. Referenced by analyze_traj. |
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Definition at line 334 of file molfile_plugin.h. Referenced by analyze_traj, get_traj_frame, and init_qmdata. |
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Flags indicating availability of optional data fields for QM timesteps Definition at line 180 of file molfile_plugin.h. |
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Flags indicating availability of optional data fields for QM timesteps Definition at line 179 of file molfile_plugin.h. |
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Flags indicating availability of optional data fields for QM timesteps Definition at line 181 of file molfile_plugin.h. |
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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_lammpsyaml_structure, read_pdb_structure, read_pqr_structure, LMPlugin::read_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. |
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Definition at line 359 of file molfile_plugin.h. |
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Definition at line 352 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_job_info, and open_qcschema_read. |
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Definition at line 357 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_final_properties, get_job_info, get_traj_frame, and open_qcschema_read. |
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Definition at line 355 of file molfile_plugin.h. Referenced by get_contrl, get_contrl_firefly, get_final_properties, open_qcschema_read, read_gamess_metadata, read_gamess_rundata, read_orca_metadata, and read_orca_rundata. |
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Definition at line 358 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame. |
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Definition at line 353 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, get_job_info, and get_traj_frame. |
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Definition at line 362 of file molfile_plugin.h. |
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Definition at line 354 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame. |
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Definition at line 356 of file molfile_plugin.h. Referenced by analyze_traj, get_contrl, get_contrl_firefly, and get_traj_frame. |
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Definition at line 351 of file molfile_plugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 348 of file molfile_plugin.h. |
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Definition at line 346 of file molfile_plugin.h. Referenced by check_add_wavefunctions, get_contrl, and get_contrl_firefly. |
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Definition at line 347 of file molfile_plugin.h. Referenced by check_add_wavefunctions, get_contrl, get_contrl_firefly, and parse_static_data. |
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Definition at line 342 of file molfile_plugin.h. Referenced by get_contrl, get_contrl_firefly, and get_mcscf. |
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Definition at line 343 of file molfile_plugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 345 of file molfile_plugin.h. Referenced by get_contrl, and get_contrl_firefly. |
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Definition at line 344 of file molfile_plugin.h. Referenced by check_add_wavefunctions, get_contrl, and get_contrl_firefly. |
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Definition at line 341 of file molfile_plugin.h. |
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Definition at line 46 of file molfile_plugin.h. |
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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. |
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Enumeration of all of the supported graphics objects that can be read from graphics file reader plugins.
Definition at line 594 of file molfile_plugin.h. |
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Enumeration of all of the supported QM related charge types
Definition at line 519 of file molfile_plugin.h. |
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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
Definition at line 503 of file molfile_plugin.h. |