/*  _______________________________________________________________________
 *
 *                        RDPARM/PTRAJ: APR 2000
 *  _______________________________________________________________________
 *
 *  $Header: /thr/gamow/cvsroot/amber7/src/ptraj/main.c,v 1.6 2000/05/10 21:53:20 cheatham Exp $
 *
 *  Revision: $Revision: 1.6 $
 *  Date: $Date: 2000/05/10 21:53:20 $
 *  Last checked in by $Author: cheatham $
 *
 *  This source is now archived under CVS at Scripps in the amber7 tree.
 *
 *  NOTE: this is a beta, pre-release version, is under constant development,
 *  probably contains some bugs and is under constant revision; therefore
 *  take care.  Please report bugs (and fixes!) to cheatham@chpc.utah.edu or 
 *  cheatham@cgl.ucsf.edu
 *
 *  Do not distribute this code without explicit permission.
 *  Do not incorporate into other codes without explicit permission.
 *
 *  Current contact information:
 *
 *     Thomas Cheatham, III
 *     2000 East, 30 South, Skaggs Hall 201
 *     Department of Medicinal Chemistry
 *     University of Utah
 *     Salt Lake City, UT 84112-5820
 *     cheatham@chpc.utah.edu
 *     (801) 587-9653
 *     FAX: (801) 585-5366
 *
 *  Other contributors:
 *
 *    David Case (Scripps)
 *    Michael Crowley (Scripps)
 *    Jed Pitera (UCSF)
 *    Vickie Tsui (Scripps)
 *
 *  _______________________________________________________________________
 *
 *
 *           This is the main routine of ptraj and rdparm
 *
 *
 *   This program is used for reading and processing AMBER (and potentially
 *   other) topology and trajectory files.  
 *
 *  The program is command driven via a simple textual interface converting
 *  text typed by the user into a commands and arguments run to process
 *  trajectory and topology/parameter files.  For more information, read the
 *  documents provided with AMBER.  Information is also maintained in a HTML
 *  file "rdparm.html" in this directory.  Developers may also want to read
 *  the detailed comments provided in the source code and in particular in
 *  files ptraj.c, actions.c and dispatch.c and the associated header files.
 *
 *  In order to create an executable, various ancillary code is required and 
 *  not all of it is described in detail here.
 *
 *   o  interface.c    --- code defining the basic user interface.  Note that
 *                         much of the underlying functionality is implemented
 *                         in dispatch.c
 *
 *   o  utility.c      --- defines error routines, safe memory allocation, etc.
 *
 *   o  rdparm.c       --- defines much of the functionality for reading and 
 *                         processing AMBER (and other) topologies/parameters.
 *                         User access to many of these routines is accessed
 *                         indirectly through the ptraj interface with the 
 *                         command rdparm or directly if the executable is 
 *                         named rdparm.
 *
 *   o  ptraj.c        --- the main code for trajectory processing.
 *
 *   o  actions.c      --- the code implementing the ptraj "actions"
 *
 *   o  dispatch.c     --- defines the token lookup, and string stack processing,
 *                         and handles the conversion from strings typed by the 
 *                         user to subroutines run.
 *
 *   o  io.c           --- input/output routines, file handing.  Note:
 *                         coordinate/trajectory IO is in trajectory.c
 *
 *   o  trajectory.c   --- special input/output routines for 
 *                         trajectories/coordinates
 *
 *   o  rms.c          --- code to calculate root-mean-squared deviations between
 *                         conformations.
 *
 *   o  display.c      --- code for printing 2D RMS plots
 *
 *   o  torsion.c      --- code for calculating torsions
 *
 *   o  experimental.c --- new stuff
 *
 *   o  pdb/<files>    --- code to read/write PDB files from the Computer Graphics
 *                         lab at UCSF
 *
 *   o  main.  c       --- this routine
 *
 ***********************************************************************/


#include <stdio.h>
#include <string.h>
#include <math.h>

#define MAIN_MODULE
#include "ptraj.h"

   void
calculateConstants()
{
  PI = 4.0 * (double) atan( (double) 1.0 );
  RADDEG = (double) 180.0 / PI;
  DEGRAD = PI / (double) 180.0;
  SMALL = 0.00000000000001;
}


   void
main(unsigned int argCount, char **argPointer)
{
  ptrajState **statep;
  char *name;

  calculateConstants();

  name = strrchr(argPointer[0], (char) '/');
  if (name == NULL) name = argPointer[0];
  if (strstr(name, "rdparm") != NULL) {

    statep = ptrajCurrentState();
    if (argCount > 1) {
      ptrajInitializeState( statep, argPointer[1] );
    } else {
      printf("\nUsage: %s <parm-file>\n\n", argPointer[0]);
      ptrajInitializeState( statep, NULL );
    }

    /*

    if (argCount <= 1) {
      printf("\nUsage: %s <parm-file>\n\n", argPointer[0]);
      getParm("");
    } else 
      getParm(argPointer[1]);
      */


    /*
     *  If the executable name contains the string rdparm, start up the
     *  rdparm parser
     */

    interface(INTERFACE_RDPARM, NULL);

  } else {

    /*
     *  otherwise, start up the PTRAJ parser
     */

    statep = ptrajCurrentState();
    if (argCount > 1) 
      ptrajInitializeState( statep, argPointer[1] );
    else
      ptrajInitializeState( statep, NULL );

    if (argCount > 2)
      interface(INTERFACE_PTRAJ, argPointer[2]);
    else
      interface(INTERFACE_PTRAJ, NULL);

  }

}