strain.c

一个很好的分子动力学程序

/* strain.c  */

/*
************************************************************************
History
************************************************************************
*/
/*

31 Jul 1992
  Last record of existing version

20 Jan 1998
  Added support for .cor file, cleaned code a little

*/


/*
************************************************************************
Includes
************************************************************************
*/
#include <stdio.h>
#include <stdlib.h>
#include <cor0.h>
#include <cstrain.h>
#include <ctype.h>
#include <string.h>




/*
************************************************************************
Module-wide Variables
************************************************************************
*/
char *Usage[] =
	{
   "\n",
   " Usage: STRAIN [-t ftype] [-i filist] rad fn1 fn2 step1 step2",
	"\n",
   "    rad   radius of neighbor circle",
   "    fn1   is input cor or rcv file with reference step",
   "    fn2   is input cor or rcv file with steps to calculate STRAIN",
   "    step1 is step number of step in fn1",
   "    step2 is step number of step in fn2",
	"\n",
   " OPTIONS",
   "    -t ftype  TYPELIST file (first line TYPELIST n followed by types)",
   "    -i filist ILIST    file (first line ILIST    n followed by indices)",
   " Calculates relative strain between step1 in file fn1 and step2 in file fn2.",
	"\n",
	__DATE__,
	"\n",
	NULL
	};




/*
************************************************************************
Main Function
************************************************************************
*/
int main (int argc, char *argv[]) 
	{
   CFILE *cfin;
   FILE  *fin;
   int step1, step2;
   float rad;
   stepdata *s = (stepdata *) calloc (1, sizeof(stepdata));
   stepdata *r = (stepdata *) calloc (1, sizeof(stepdata));
   int  tflag=0, iflag=0;
   char *ilistname = NULL;
	char *typename = NULL;
	char *refname = NULL;
	char *curname = NULL;
	char **TempPtr = NULL;
   int c;
   int iopt = 1;


   /*  GET OPTIONAL FLAGS  */

   /*   Parse while parameter has - and is not a number  */
   while (     iopt<argc && argv[iopt][0]=='-'
            && (
                  (c=argv[iopt][1])<'0' || c>'9'
                )
         )
   	{
      c = toupper(c);
      switch (c) 
			{
         case 'T':
                    tflag = 1;
                    typename = strdup (argv[iopt+1]);
                    iopt += 1;
                    break;
         case 'I':
                    iflag = 1;
                    ilistname = strdup (argv[iopt+1]);
                    iopt += 1;
                    break;
         default :
                    fprintf (stderr,
                       "Command line switch %s unknown.\n", argv[iopt]);
                    break;
      	}
      iopt++;
	   }


   /*  PRINT USAGE MESSAGE  */
   if (argc-iopt<5) 
		{
		TempPtr = Usage;
		while (*TempPtr!=NULL)
			{
         printf ("%s\n", *TempPtr);
			TempPtr++;
			}
      return 0;
      }

   /*  READ REQUIRED PARAMETERS  */
   rad      = atof   (argv[iopt  ]);
   refname  = strdup (argv[iopt+1]);
   curname  = strdup (argv[iopt+2]);
   step1    = atoi   (argv[iopt+3]);
   step2    = atoi   (argv[iopt+4]);



   /*  READ REFERENCE STEP  */
   cfin = OpenCoordinateFile (refname, "r");
   if (cfin==NULL) 
		{
      printf ("Sorry.  Can not open file %s.\n", refname);
      return(0);
		}

	/*  Search for requested step  */
   while ( ReadCoordinateFile (cfin,r)!=EOF && r->step!=step1);

	/*  Close input file  */
   CloseCoordinateFile (cfin);

	/*  Test test requested step was found  */
   if (r->step!=step1) 
		{
      printf 
			("Sorry.  Reference step %i in file %s not found.\n", step1, refname);
      return 1;
		}


   /*  READ CURRENT STEP  */
   cfin = OpenCoordinateFile (curname, "r");
   if (cfin==NULL) 
		{
      printf ("Sorry.  Can not open file %s.\n", curname);
      return(1);
		}
   while ( ReadCoordinateFile(cfin,s)!=EOF && s->step!=step2 );
   CloseCoordinateFile (cfin);
   if (s->step!=step2) 
		{
      printf 
			("Sorry.  Current step %i in file %s not found.\n", step2, curname);
      return 1 ;
		}

   /*  READ TYPE FILE   */
   if (tflag) 
		{
      fin = fopen (typename, "rt");
      if (fin==NULL) 
			{
         fprintf (stderr, "ERROR:  Cannot open type file %s.\n", typename);
         return(1);
      	}
      readtype (fin, s);
      s->selkeep=1;       /*  Set flag to maintain type values  */
      fclose (fin);
   	}

   /*  READ ILIST FILE  */
   if (iflag) 
		{
      fin = fopen (ilistname, "rt");
      if (fin==NULL) 
			{
         fprintf (stderr, "ERROR:  Cannot open ilist file %s.\n", ilistname);
         return 1;
			}
      readilist (fin, s);
      s->selkeep=1;       /*  Set flag to maintain type values  */
      fclose (fin);
   	}

   /*  CALCULATE AND WRITE STRAIN TO STANDARD OUTPUT  */
   calc_strain (rad, r, s, iflag);

   return 0;
	}