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MSMSInterface.h

Go to the documentation of this file.

#ifndef MSMSINTERFACE_H
#define MSMSINTERFACE_H

/***************************************************************************
 *cr                                                                       
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
 *cr                        University of Illinois                       
 *cr                         All Rights Reserved                        
 *cr                                                                   
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: MSMSInterface.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.28 $       $Date: 2019/01/17 21:21:00 $
 *
 ***************************************************************************
 * DESCRIPTION:
 *  Communicate with the MSMS surface generation program.  For more
 * information about MSMS, please see:
 * http://www.scripps.edu/pub/olson-web/people/sanner/html/msms_home.html
 *
 ***************************************************************************/

// MSMS surface generation process:
//   Find a free port.
//   Start off MSMS server at that port (run process in background)
//   Connect to MSMS server
//   Send coords and get back surface information
//   Pass this data to MSMS server:
//     index, x, y, z, radius, use_atom
//   MSMS server returns this data:
//     face list containing 3 vertex points each
//     atomid, as mapped to input values
//     position list containing x, y, z
//     norm list containing normx, normy, normz

#include "ResizeArray.h"

struct MSMSCoord {
  float x[3];       
  int operator==(const MSMSCoord& c) {
    return !memcmp(x, c.x, 3L*sizeof(float));
  }
};

struct MSMSFace {
  int vertex[3];    

  int surface_type; 



  int anaface;      


  int component;    

  int operator==(const MSMSFace &f) {
    return (!memcmp(vertex, f.vertex, 3L*sizeof(float)) &&
                    surface_type==f.surface_type && anaface==f.anaface &&
                    component==f.component);
  }
};

class MSMSInterface {
private:
  void *msms_server;               
  static int find_free_port(void); 

  static const char *server_name(void);

  static int start_msms(int port); 

  static void *conn_to_service_port(int portnum);

  int check_for_input(int timeout_in_seconds, int num_reps, int stage);

  int call_msms(float probe_radius, float density,
                int n, float *xyzr, int *flgs);

  int msms_ended(void);

  void close_server(int erno = 0);

  void get_triangulated_ses(int component);

  int get_blocking(char *str, int nbytes);

  char *get_message(char *buffer);

public:
  int err;                         
  MSMSInterface(void) { err = 0; }
  ResizeArray<int>       atomids;  
  ResizeArray<MSMSFace>  faces;    
  ResizeArray<MSMSCoord> coords;   
  ResizeArray<MSMSCoord> norms;    

  enum {BAD_RANGE = -2, NO_PORTS = -3, NO_CONNECTION = -4,
        NO_INITIALIZATION = -5, MSMS_DIED = -6, COMPUTED = 1};
  int compute_from_socket(float probe_radius, float density,
              int n, int *ids, float *xyzr, int *flgs, int component = 0);

  void clear();

  // use file interface instead of sockets
  int compute_from_file(float probe_radius, float density,
              int n, int *ids, float *xyzr, int *flgs, int component = 0);
};
  
#endif

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