lammps/src/MOLFILE/molfile_interface.h

/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */

#ifndef LMP_MOLFILE_INTERFACE_H
#define LMP_MOLFILE_INTERFACE_H

namespace LAMMPS_NS {

// This class provides an abstract interface
// to the VMD plugin library.

class MolfileInterface {
 public:
  // plugin modes.
  enum {
    M_NONE = 0,
    M_READ = 1 << 0,
    M_WRITE = 1 << 1,
    M_RSTRUCT = 1 << 2,
    M_WSTRUCT = 1 << 3,
    M_RBONDS = 1 << 4,
    M_WBONDS = 1 << 5,
    M_RANGLES = 1 << 6,
    M_WANGLES = 1 << 7,
    M_RVOL = 1 << 8,
    M_WVOL = 1 << 9,
    M_RVELS = 1 << 10,
    M_WVELS = 1 << 11,
    M_LAST = 1 << 12
  };

  // plugin finder return values.
  enum {
    E_NONE = 0,    //< nothing happened
    E_DIR,         //< path is not a directory or not readable
    E_FILE,        //< file not a DSO or not readable
    E_SYMBOL,      //< DSO is not a VMD plugin
    E_TYPE,        //< plugin is not of the correct type
    E_ABI,         //< plugin ABI does not match
    E_MODE,        //< plugin does not support desired mode
    E_VERSION,     //< plugin is not newer as the current one
    E_MATCH,       //< plugin matches
    E_LAST         //< last entry
  };

  // atom structure properties. deliberately not complete.
  enum {
    P_NONE = 0,          //< no structure information available
    P_NAME = 1 << 0,     //< atom name,    char[16]
    P_TYPE = 1 << 1,     //< atom type,    char[16]
    P_RESN = 1 << 2,     //< residue name, char[ 8]
    P_RESI = 1 << 3,     //< residue index, int
    P_SEGN = 1 << 4,     //< segment name, char[ 8]
    P_CHAI = 1 << 5,     //< chain id,     char[ 2]
    P_OCCP = 1 << 6,     //< occupancy,    float
    P_BFAC = 1 << 7,     //< B factor,     float
    P_MASS = 1 << 8,     //< atom mass,    float
    P_CHRG = 1 << 9,     //< atom charge,  float
    P_RADS = 1 << 10,    //< atom radius,  float
    P_ATMN = 1 << 11,    //< atomic number, int
    P_LAST = 1 << 12     //< last entry
  };

  MolfileInterface(const char *type, const int mode);
  ~MolfileInterface();

  // disallowed default methods
 private:
  MolfileInterface(){};
  MolfileInterface(const MolfileInterface &){};
  MolfileInterface &operator=(const MolfileInterface &) { return *this; };

 public:
  // search in the given directory path for a molfile plugin that
  // is of the right type and supports the desired mode.
  // if a plugin is already registered and a newer version is
  // found, this new version will override the old one.
  int find_plugin(const char *path);
  // try to register the plugin at given file name
  int load_plugin(const char *name);
  // deregister the current plugin/DSO and clean up.
  void forget_plugin();
  // return formatted string describing plugin
  char *get_plugin_name() const { return _name; };
  // return canonical plugin name (= file type)
  char *get_plugin_type() const { return _type; };

  // file operations

  // open file through plugin
  int open(const char *name, int *natoms);
  // read/write structure info
  int structure();
  // read/write timestep
  int timestep(float *coords, float *vels, float *cell, double *simtime);
  // close file managed by plugin
  int close();

  // inquire on interface status

  // true if file stream is active.
  bool is_open() const { return (_ptr != nullptr); };
  // true if file format requires or provides atom properties
  bool has_props() const { return (_mode & (M_RSTRUCT | M_WSTRUCT)) != 0; };
  // true if file format can read or write velocities
  bool has_vels() const { return (_mode & (M_RVELS | M_WVELS)) != 0; };

  // return number of atoms in current file. -1 if closed/invalid;
  bool get_natoms() const { return _natoms; };
  // return property bitmask
  bool get_props() const { return _props; };

  // atom property operations

  // set/get atom floating point property
  int property(int propid, int idx, float *prop);
  // set/get per type floating point property
  int property(int propid, int *types, float *prop);
  // set/get per atom floating point property
  int property(int propid, float *prop);
  // set/get atom floating point property
  int property(int propid, int idx, double *prop);
  // set/get per type floating point property
  int property(int propid, int *types, double *prop);
  // set/get per atom floating point property
  int property(int propid, double *prop);
  // set/get atom integer property
  int property(int propid, int idx, int *prop);
  // set/get per type integer property
  int property(int propid, int *types, int *prop);
  // set/get per atom integer property
  int property(int propid, int *prop);
  // set/get atom string property
  int property(int propid, int idx, char *prop);
  // set/get per type string property
  int property(int propid, int *types, char **prop);
  // set/get per atom string property
  int property(int propid, char **prop);

  // internal data
 protected:
  void *_plugin;    // pointer to plugin struct
  void *_dso;       // handle to DSO
  void *_ptr;       // pointer to plugin data handle
  void *_info;      // pointer to atomic info data
  char *_type;      // canonical plugin name
  char *_name;      // plugin formatted name
  int _natoms;      // number of atoms
  int _mode;        // plugin mode of operation
  int _caps;        // plugin capabilities
  int _props;       // accumulated/available properties
};

}    // namespace LAMMPS_NS

#endif