MolFilePlugin.h

00001 /***************************************************************************
00002 *cr
00003 *cr (C) Copyright 1995-2019 The Board of Trustees of the
00004 *cr University of Illinois
00005 *cr All Rights Reserved
00006 *cr
00007 ***************************************************************************/
00008 
00009 /***************************************************************************
00010 * RCS INFORMATION:
00011 *
00012 * $RCSfile: MolFilePlugin.h,v $
00013 * $Author: johns $ $Locker: $ $State: Exp $
00014 * $Revision: 1.45 $ $Date: 2019年01月17日 21:21:00 $
00015 *
00016 ***************************************************************************
00017 * DESCRIPTION:
00018 * VMD interface to 'molfile' plugins. Molfile plugins read coordinate
00019 * files, structure files, volumetric data, and graphics data. The data
00020 * is loaded into a new or potentially preexisting molecule in VMD.
00021 * 
00022 * LICENSE:
00023 * UIUC Open Source License
00024 * http://www.ks.uiuc.edu/Research/vmd/plugins/pluginlicense.html
00025 * 
00026 ***************************************************************************/
00027 #ifndef MOL_FILE_PLUGIN_H__
00028 #define MOL_FILE_PLUGIN_H__
00029 
00030 class Molecule;
00031 class Timestep;
00032 class AtomSel;
00033 class Scene;
00034 class QMData;
00035 
00036 #include <stdlib.h> // for NULL
00037 #include "molfile_plugin.h"
00038 
00042 class MolFilePlugin {
00043 private:
00044 molfile_plugin_t *plugin;
00045 void *rv; 
00046 void *wv; 
00047 int numatoms; 
00048 char *_filename; 
00049 QMData *qm_data; 
00050 void close(); 
00051 
00052 public:
00053 MolFilePlugin(vmdplugin_t *p);
00054 virtual ~MolFilePlugin();
00055 
00056 // test whether the plugin supports various capabilities 
00057 const char *name() const { return plugin->name; }
00058 const char *prettyname() const { return plugin->prettyname; }
00059 const char *extension() const { return plugin->filename_extension; }
00060 
00061 int can_read_structure() const { return plugin->read_structure != NULL; }
00062 int can_read_bonds() const { return plugin->read_bonds != NULL; }
00063 int can_read_pagealigned_timesteps() const { 
00064 #if vmdplugin_ABIVERSION > 17
00065 return plugin->read_timestep_pagealign_size != NULL; 
00066 #else
00067 return 0;
00068 #endif
00069 }
00070 int can_read_timesteps() const { return plugin->read_next_timestep != NULL;}
00071 int can_read_graphics() const { return plugin->read_rawgraphics != NULL; }
00072 int can_read_volumetric() const { return plugin->read_volumetric_metadata != NULL; }
00073 int can_read_metadata() const { return plugin->read_molecule_metadata != NULL; }
00074 int can_read_qm() const { return plugin->read_qm_metadata != NULL; }
00075 int can_read_qm_timestep() { return plugin->read_timestep != NULL; }
00076 int can_read_angles() { return plugin->read_angles != NULL; }
00077 int can_read_timestep_metadata() { return plugin->read_timestep_metadata != NULL; }
00078 int can_read_qm_timestep_metadata() { return plugin->read_qm_timestep_metadata != NULL; }
00079 
00080 int can_write_structure() const { return plugin->write_structure != NULL; }
00081 int can_write_bonds() const { return plugin->write_bonds != NULL; }
00082 int can_write_timesteps() const { return plugin->write_timestep != NULL; }
00083 int can_write_angles() { return plugin->read_angles != NULL; }
00084 int can_write_volumetric() const { return plugin->write_volumetric_data != NULL; }
00085 
00086 int init_read(const char *file); 
00087 
00088 
00089 
00090 int natoms() const { return numatoms; } 
00091 
00092 void set_natoms(int); 
00093 
00094 
00095 
00096 int read_structure(Molecule *m, int filebonds, int autobonds); 
00097 
00098 
00099 
00100 
00105 int read_optional_structure(Molecule *m, int filebonds);
00106 
00119 int read_timestep_pagealign_size(void);
00120 
00121 Timestep *next(Molecule *m, int ts_pagealign_sz=1); 
00122 int skip(Molecule *m); 
00123 
00125 int read_rawgraphics(Molecule *, Scene *);
00126 
00129 int read_volumetric(Molecule *, int nsets, const int *setids);
00130 
00132 int read_metadata(Molecule *);
00133 
00135 int read_qm_data(Molecule *);
00136 
00137 int init_write(const char *file, int natoms);
00138 
00143 int write_structure(Molecule *, const int *sel);
00144 int write_timestep(const Timestep *, const int *sel); 
00145 
00147 int write_volumetric(Molecule *, int set);
00148 
00149 };
00150 
00151 #endif
00152