xmd Code

/*
xmd - molecular dynamics for metals and ceramics
By Jonathan Rifkin <jon.rifkin@uconn.edu>
Copyright 1995-2004 Jonathan Rifkin

This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
*/


/*
************************************************************************
File Includes
************************************************************************
*/
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include <time.h>
#include <signal.h>
#include "iomngr.h"
#include "strsub.h"
#include "cdsubs.h"
#include "cddoc.h"
#include "cdhouse.h"
#include "cdthread.h"   /*  SetNumProc()  */
#include "config.h"     /*  automake/autoconf defines  */


#ifdef __TURBOC__
#include <alloc.h>
#endif

/*
************************************************************************
Defines
************************************************************************
*/

#ifdef __TURBOC__
#define SIGNUMBER 15
#else
#define SIGNUMBER SIGTERM
#endif

#define BOOLEAN int
#define FALSE   0
#define TRUE    1

/*  Test ZETA calculcation in CSi calculation  */
#define TEST_ZETA
#undef  TEST_ZETA

/*
************************************************************************
Local Function Prototypes
************************************************************************
*/
void ihandler (int cursig);
char *newpath (char *, char *);



/*
************************************************************************
External Variables
************************************************************************
*/

/* Defined in cdsubs.c  */
extern Particle_t   *a,*b;
extern Simulation_t *s;
extern FILE         *out;
extern LIST         *inlist;

/*  Signal Handler (for handling program interupts)  */
int isig = 0;

/*  XMD Version and Release (used to identify state files  */
int XMD_Version_g = 2;
int XMD_Release_g = 5;

/* Tersoff C-Si Zeta Test  */
#ifdef TEST_ZETA
double MinZeta_g;
int    MinStep_g=0;
int    MinI_g;
int    MinJ_g;
#endif
/*
************************************************************************
Main Routine
************************************************************************
*/

int main (int argc, char *argv[])
   {
   /*  DECLARE VARIALBES */
   char    instr[256];
   BOOLEAN IsProgramDone;
   FILE    *infile;
   int     iopt;
	int     imacro;
	char    MacroName[2];



   /*  PRINT ID  */
#ifdef __TURBOC__
   printf ("XMD (Version %s %s)  (PC)\n", VERSION, __DATE__);
#else
   printf ("XMD (Version %s %s)\n",VERSION, __DATE__);
#endif

/*  Thread Message  */
#ifdef HAVE_LIBPTHREAD
printf ("\nUsing pthread library.\n");
#else
printf ("\nNot using pthread library.\n");
#endif

/*  Patch message  */
#ifdef INTEL
printf ("Using asm(\"finit\"); patch in thread routines.\n");
#endif



	CheckMem_g = FALSE;
   iopt = 1;

	/*  Read command lines options  until non-option found ( '-' is non-option ) */
	while (argc-iopt > 0  && argv[iopt][0]=='-' && argv[iopt][1])
		{

		/*  Request for help  */
	   if 
		(
		!strcmpi("-?",   argv[iopt]) || 
		!strcmpi("-h",   argv[iopt]) || 
		!strcmpi("-help",argv[iopt])
		)
   	   {
     		write_doc();
     		return 0;
			}

		/*  Check memory option  -c  */
		else if (!strcmpi(argv[iopt],"-c"))
			{
			CheckMem_g = TRUE;
			}

		/*  Debug option  */
		else if (!strcmpi(argv[iopt],"-d"))
			{
			Debug_g = TRUE;
			}

		/*  Number of Thread option  -pn  or -p n  */
		else if (argv[iopt][0]=='-' && argv[iopt][1]=='p')
			{

			/*  Number of threads is part of token  */
			if (argv[iopt][2]>='0' && argv[iopt][2]<='9')
				{
				SetNumProc (atoi(argv[iopt]+2));
				}

			/*  Number of threads is separate token  */
			else
				{
				SetNumProc (atoi(argv[iopt+1]));
				iopt++;
				}

			/*  Print number of processors requested  */
			printf ("\nNumber of processors requested = %i\n", GetNumProc());
			}

		iopt++;
		}


   /*   Test for incorrect input format - write messages  */
   if (argc-iopt==0)
      {
      write_usage();
      return 0;
      }


   /*  Start program timer  */
   StartProgramTimer();

	/*  Read command line macros (upto nine)  */
	LOOP (imacro, 9)
		{
		/*  Don't read to many  */
		if (iopt+imacro+1 >= argc)
			break;
		/*  Add Macro to list  */
		MacroName[0] = '1' + imacro;
		MacroName[1] = '\0';
		AddMacro (MacroName, argv[imacro+iopt+1]);
		}


   /*  INITIALIZE VARIABLES  */
   init();

   /*  INSTALL SIGNAL HANDLERS  */
   signal (SIGINT,    ihandler);   /*  intercepts ^C            */
   signal (SIGNUMBER, ihandler);   /*  intercepts "kill <pid>"  */

   /*  OPEN OUTPUT FILE  */
   out = stdout;

   /*  INITIALIZE LIST OF INPUT FILES  */
   inlist =   m_ini_list ();

                           /***********************/
                           /*  READ INITIAL FILE  */
                           /***********************/

   infile = fopen ("config.xmd", "rt");
   if (infile==NULL)
         infile = fopen ( newpath (argv[0], "config.xmd"), "rt");
   if (infile)
      {
      m_add_list (&inlist, infile, "f");

      /*  PROCESS COMMANDS  */
      IsProgramDone = FALSE;
      while (!isig && !IsProgramDone && m_gets_list_f(instr,256,inlist)!=NULL)
         {
         /*  ECHO STRING  */
         if (s->echo)
            printf ("%s\n",instr);
         read_command (instr, &IsProgramDone);
         CHECK_HEAP
         }

      /*  CLOSE CURRENT INPUT  */
      m_del_list (&inlist);
      }

                            /*********************/
                            /*  OPEN INPUT FILE  */
                            /*********************/
	if (!strcmp("-",argv[iopt]))
		infile = stdin;
	else {
      infile = fopen (argv[iopt], "rt");
      if (infile==NULL)
         {
         printf("Sorry.  Cannot open %s\n",argv[iopt]);
         return(1);
         }
	}

   /*  ADD TO FILE MANAGER LIST  */
   m_add_list (&inlist, infile, "f");

   /* MOVE THROUGH FILE STACK  */
   while (inlist)
      {

      /*  PROCESS COMMANDS  */
      IsProgramDone = FALSE;
      while (!isig && !IsProgramDone && m_gets_list_f(instr,256,inlist)!=NULL)
         {

         /*  ECHO STRING  */
         if (s->echo)
            printf ("%s\n",instr);

         /*  Send command string to command function  */
         read_command (instr, &IsProgramDone);

         CHECK_HEAP
         }

      /*  CLOSE CURRENT INPUT  */
      m_del_list (&inlist);
      }

   /*  If Termineated by External Signal save state  */
   if (isig==1)
      CleanAfterError();

   /*  Call clean up routine  */
   CleanBeforeEnd();

#ifdef TEST_ZETA
   if (Debug_g)
      {
      printf ("MinZeta = %le\n", MinZeta_g);
      printf ("MinStep = %i\n",  MinStep_g);
      printf ("MinI    = %i\n",  MinI_g);
      printf ("MinJ    = %i\n",  MinJ_g);
      }
#endif
   /*  END PROGRAM  */
   return(0);
   }


/*
************************************************************************
Local Functions
************************************************************************
*/

/*
Interupt handler (called when program recieves operating system signal
*/
void ihandler (int cursig)
   {

   /*  SET SIGNAL FLAG  */
   isig = 1;

   /*  FLUSH BUFFERS  */
   fflush (stdout);

   /*  PRINT MESSAGE  */
   printf ("Interupt signal %i is caught.\n", cursig);

   /*  RE-INSTALL SIGNAL HANDLER  */
   signal (cursig, ihandler);
   }

/* EXTRACT DIRECTORY PATH FROM FILE PATH  */
char *newpath (char *dpath, char *fpath)
   {
   static char tpath[512];
   char colon = ':';

#ifdef __TURBOC__
   char slash = '\\';
#else
   char slash = '/';
#endif
   int l;

   l = strlen(dpath) + strlen(fpath) + 1;
   if (l==0)
      return(NULL);

   /*  PUT DIRECTORY PATH AT FRONT  */
   strcpy (tpath, dpath);
   l = strlen(tpath);
   while (tpath[l]!=slash && tpath[l]!=colon && l>=0)
      l--;
   l++;
   ASSERT(l>=0)
   tpath[l] = 0;

   /*  ISOLATE FILE NAME FROM PATH  */
   l = strlen(fpath);
   while (fpath[l]!=slash && fpath[l]!=colon && l>=0)
      l--;
   l++;
   ASSERT(l>=0)

   /*  APPEND FILE NAME  */
   strcat (tpath, fpath+l);

   /*  RETURN  */
   return (tpath);
}