API for C extensions to define a way to load structure, coordinate, trajectory, and volumetric data files
More...
#include "vmdplugin.h"
Classes | |
struct | PLMD::molfile::molfile_atom_t |
Per-atom attributes and information. More... | |
struct | PLMD::molfile::molfile_graphics_t |
Individual graphics object/element data. More... | |
struct | PLMD::molfile::molfile_metadata_t |
File level comments, origin information, and annotations. More... | |
struct | PLMD::molfile::molfile_plugin_t |
Main file reader API. More... | |
struct | PLMD::molfile::molfile_qm_basis_t |
Data for QM basis set. More... | |
struct | PLMD::molfile::molfile_qm_hessian_t |
Data from QM Hessian/normal mode runs. More... | |
struct | PLMD::molfile::molfile_qm_metadata_t |
Sizes of various QM-related, timestep independent data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data. More... | |
struct | PLMD::molfile::molfile_qm_sysinfo_t |
QM run info. More... | |
struct | PLMD::molfile::molfile_qm_t |
QM related information that is timestep independent. More... | |
struct | PLMD::molfile::molfile_qm_timestep_metadata |
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. More... | |
struct | PLMD::molfile::molfile_qm_timestep_t |
QM per trajectory timestep info Note that each timestep can contain multiple wavefunctions. More... | |
struct | PLMD::molfile::molfile_qm_wavefunction_t |
QM wavefunction. More... | |
struct | PLMD::molfile::molfile_timestep_metadata |
struct | PLMD::molfile::molfile_timestep_t |
struct | PLMD::molfile::molfile_volumetric_readwrite_t |
Volumetric dataset read/write structure with both flag/parameter sets and VMD-allocated pointers for fields to be used by the plugin. More... | |
struct | PLMD::molfile::molfile_volumetric_t |
Metadata for volumetric datasets, read initially and used for subsequent memory allocations and file loading. More... | |
Namespaces | |
PLMD | |
PLMD::molfile | |
Macros | |
#define | MOL_FILE_PLUGIN_H |
#define | MOLFILE_BIGBUFSIZ 4096 |
maximum chars in long strings More... | |
#define | MOLFILE_BUFSIZ 81 |
Maximum string size macro. More... | |
#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. More... | |
#define | MOLFILE_DIRECTIO_MAX_BLOCK_SIZE 4096 |
#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. More... | |
#define | MOLFILE_EOF -1 |
end of file More... | |
#define | MOLFILE_ERROR -1 |
error reading/opening a file More... | |
#define | MOLFILE_MAXWAVEPERTS 25 |
maximum number of wavefunctions per timestep More... | |
#define | MOLFILE_NOSTRUCTUREDATA -2 |
no structure data in this file More... | |
#define | MOLFILE_NUMATOMS_NONE 0 |
no atoms in this file type More... | |
#define | MOLFILE_NUMATOMS_UNKNOWN -1 |
unknown number of atoms More... | |
#define | MOLFILE_PLUGIN_TYPE "mol file reader" |
Define a common plugin type to be used when registering the plugin. More... | |
#define | MOLFILE_QMSTATUS_FILE_TRUNCATED 3 /* file was truncated */ |
#define | MOLFILE_QMSTATUS_OPT_CONV 0 /* optimization converged */ |
#define | MOLFILE_QMSTATUS_OPT_NOT_CONV 2 /* optimization not converged */ |
#define | MOLFILE_QMSTATUS_SCF_NOT_CONV 1 /* SCF convergence failed */ |
#define | MOLFILE_QMSTATUS_UNKNOWN -1 /* don't know yet */ |
#define | MOLFILE_RUNTYPE_DYNAMICS |
#define | MOLFILE_RUNTYPE_ENERGY 1 /* single point run */ |
#define | MOLFILE_RUNTYPE_GRADIENT 6 /* energy gradient calculation */ |
#define | MOLFILE_RUNTYPE_HESSIAN 4 /* Hessian/frequency calculation */ |
#define | MOLFILE_RUNTYPE_MEX 7 /* minimum energy crossing */ |
#define | MOLFILE_RUNTYPE_OPTIMIZE 2 /* geometry optimization */ |
#define | MOLFILE_RUNTYPE_PROPERTIES |
#define | MOLFILE_RUNTYPE_SADPOINT 3 /* saddle point search */ |
#define | MOLFILE_RUNTYPE_SURFACE 5 /* potential surface scan */ |
#define | MOLFILE_RUNTYPE_UNKNOWN 0 /* single point run */ |
#define | MOLFILE_SCFTYPE_FF 6 /* classical force-field based sim. */ |
#define | MOLFILE_SCFTYPE_GVB 4 /* generalized valence bond orbitals */ |
#define | MOLFILE_SCFTYPE_MCSCF 5 /* multi-configuration SCF */ |
#define | MOLFILE_SCFTYPE_NONE 0 /* calculation didn't make use of SCF */ |
#define | MOLFILE_SCFTYPE_RHF 1 /* restricted Hartree-Fock */ |
#define | MOLFILE_SCFTYPE_ROHF 3 /* restricted open-shell Hartree-Fock */ |
#define | MOLFILE_SCFTYPE_UHF 2 /* unrestricted Hartree-Fock */ |
#define | MOLFILE_SCFTYPE_UNKNOWN -1 /* no info about the method */ |
#define | MOLFILE_SUCCESS 0 |
succeeded in reading file More... | |
#define | MOLFILE_NOOPTIONS 0x0000 |
Plugin optional data field availability flag. More... | |
#define | MOLFILE_INSERTION 0x0001 |
insertion codes provided More... | |
#define | MOLFILE_OCCUPANCY 0x0002 |
occupancy data provided More... | |
#define | MOLFILE_BFACTOR 0x0004 |
B-factor data provided. More... | |
#define | MOLFILE_MASS 0x0008 |
Atomic mass provided. More... | |
#define | MOLFILE_CHARGE 0x0010 |
Atomic charge provided. More... | |
#define | MOLFILE_RADIUS 0x0020 |
Atomic VDW radius provided. More... | |
#define | MOLFILE_ALTLOC 0x0040 |
Multiple conformations present. More... | |
#define | MOLFILE_ATOMICNUMBER 0x0080 |
Atomic element number provided. More... | |
#define | MOLFILE_BONDSSPECIAL 0x0100 |
Only non-standard bonds provided. More... | |
#define | MOLFILE_BADOPTIONS 0xFFFFFFFF |
Detect badly behaved plugins. More... | |
#define | MOLFILE_QMTS_NOOPTIONS 0x0000 |
Flags indicating availability of optional data fields for QM timesteps. More... | |
#define | MOLFILE_QMTS_GRADIENT 0x0001 |
energy gradients provided More... | |
#define | MOLFILE_QMTS_SCFITER 0x0002 |
Typedefs | |
typedef struct PLMD::molfile::molfile_qm_timestep_metadata | PLMD::molfile::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. More... | |
typedef struct PLMD::molfile::molfile_timestep_metadata | PLMD::molfile::molfile_timestep_metadata_t |
API for C extensions to define a way to load structure, coordinate, trajectory, and volumetric data files
#define MOL_FILE_PLUGIN_H |
#define MOLFILE_ALTLOC 0x0040 |
Multiple conformations present.
#define MOLFILE_ATOMICNUMBER 0x0080 |
Atomic element number provided.
#define MOLFILE_BADOPTIONS 0xFFFFFFFF |
Detect badly behaved plugins.
#define MOLFILE_BFACTOR 0x0004 |
B-factor data provided.
#define MOLFILE_BIGBUFSIZ 4096 |
maximum chars in long strings
#define MOLFILE_BONDSSPECIAL 0x0100 |
Only non-standard bonds provided.
#define MOLFILE_BUFSIZ 81 |
Maximum string size macro.
maximum chars in string data
#define MOLFILE_CHARGE 0x0010 |
Atomic charge provided.
#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.
#define MOLFILE_DIRECTIO_MAX_BLOCK_SIZE 4096 |
#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.
#define MOLFILE_EOF -1 |
end of file
#define MOLFILE_ERROR -1 |
error reading/opening a file
#define MOLFILE_INSERTION 0x0001 |
insertion codes provided
#define MOLFILE_MASS 0x0008 |
Atomic mass provided.
#define MOLFILE_MAXWAVEPERTS 25 |
maximum number of wavefunctions per timestep
#define MOLFILE_NOOPTIONS 0x0000 |
Plugin optional data field availability flag.
no optional data
#define MOLFILE_NOSTRUCTUREDATA -2 |
no structure data in this file
#define MOLFILE_NUMATOMS_NONE 0 |
no atoms in this file type
#define MOLFILE_NUMATOMS_UNKNOWN -1 |
unknown number of atoms
#define MOLFILE_OCCUPANCY 0x0002 |
occupancy data provided
#define MOLFILE_PLUGIN_TYPE "mol file reader" |
Define a common plugin type to be used when registering the plugin.
#define MOLFILE_QMSTATUS_FILE_TRUNCATED 3 /* file was truncated */ |
#define MOLFILE_QMSTATUS_OPT_CONV 0 /* optimization converged */ |
#define MOLFILE_QMSTATUS_OPT_NOT_CONV 2 /* optimization not converged */ |
#define MOLFILE_QMSTATUS_SCF_NOT_CONV 1 /* SCF convergence failed */ |
#define MOLFILE_QMSTATUS_UNKNOWN -1 /* don't know yet */ |
#define MOLFILE_QMTS_GRADIENT 0x0001 |
energy gradients provided
#define MOLFILE_QMTS_NOOPTIONS 0x0000 |
Flags indicating availability of optional data fields for QM timesteps.
no optional data
#define MOLFILE_QMTS_SCFITER 0x0002 |
#define MOLFILE_RADIUS 0x0020 |
Atomic VDW radius provided.
#define MOLFILE_RUNTYPE_DYNAMICS |
#define MOLFILE_RUNTYPE_ENERGY 1 /* single point run */ |
#define MOLFILE_RUNTYPE_GRADIENT 6 /* energy gradient calculation */ |
#define MOLFILE_RUNTYPE_HESSIAN 4 /* Hessian/frequency calculation */ |
#define MOLFILE_RUNTYPE_MEX 7 /* minimum energy crossing */ |
#define MOLFILE_RUNTYPE_OPTIMIZE 2 /* geometry optimization */ |
#define MOLFILE_RUNTYPE_PROPERTIES |
#define MOLFILE_RUNTYPE_SADPOINT 3 /* saddle point search */ |
#define MOLFILE_RUNTYPE_SURFACE 5 /* potential surface scan */ |
#define MOLFILE_RUNTYPE_UNKNOWN 0 /* single point run */ |
#define MOLFILE_SCFTYPE_FF 6 /* classical force-field based sim. */ |
#define MOLFILE_SCFTYPE_GVB 4 /* generalized valence bond orbitals */ |
#define MOLFILE_SCFTYPE_MCSCF 5 /* multi-configuration SCF */ |
#define MOLFILE_SCFTYPE_NONE 0 /* calculation didn't make use of SCF */ |
#define MOLFILE_SCFTYPE_RHF 1 /* restricted Hartree-Fock */ |
#define MOLFILE_SCFTYPE_ROHF 3 /* restricted open-shell Hartree-Fock */ |
#define MOLFILE_SCFTYPE_UHF 2 /* unrestricted Hartree-Fock */ |
#define MOLFILE_SCFTYPE_UNKNOWN -1 /* no info about the method */ |
#define MOLFILE_SUCCESS 0 |
succeeded in reading file
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