cdhouse.c

一个很好的分子动力学程序

/*
************************************************************************
Compile Switches
************************************************************************
*/
/*
Switches of defintion of external Debug_g in cdhouse.h
*/
#define IS_CDHOUSE_H

/*
************************************************************************
Include Files
************************************************************************
*/
#include <stdio.h>
#include <stdlib.h>
#include <time.h>
#include "cdhouse.h"
#include "cdsubs.h"


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

/* Defined in cdsubs.c	*/
extern Particle_t   *a;
int Debug_g = FALSE;
int CheckMem_g = FALSE;


/*
************************************************************************
Module-wide variables
************************************************************************
*/
static time_t InitialTime_m;
static int NumFatalError_m = 0;


/*
************************************************************************
Local Function Prototypes
************************************************************************
*/
static char *GetElapsedTimeStr (void);


/*
************************************************************************
Exported subroutines
************************************************************************
*/

/*  Start timer  */
void StartProgramTimer (void)
	{
	time (&InitialTime_m);
	}


void CleanAfterError(void)
	{
	BOOLEAN IsProgramDone;

	/*  Increment number of fatal errors  */
	NumFatalError_m ++;

	/*   Write state file is any CMD steps done	*/
	if (GetNumberOfMDSteps() > 0)
		{
		printf ("\n");
		printf ("SAVING MD STATE\n");
		printf ("   Writing system state to file 'stop.sta'\n");
		printf ("   Current step is %li.\n", a->step);
		read_command ("write state stop.sta", &IsProgramDone);
		}

	/*  Call standard ending routines  */
	CleanBeforeEnd();

	/*  exit   */
	exit (1);

	}


void CleanBeforeEnd (void)
	{

	/*  Write time information  */
	printf ("\n");
	printf ("TIME INFORMATION\n");
	printf ("   Ending   Time: %s\n", GetCurrentTimeStr() );
	printf ("   Elapsed  Time: %s\n", GetElapsedTimeStr() );

	/*  Write CMD statistics  */
	/*  Print Program Statistics	*/
	if (GetNumberOfMDSteps() > 0)
		{
		printf ("\n");
		printf ("DYNAMICS STATISTICS\n");
		printf ("   Number of MD Steps:            %8li\n",
			GetNumberOfMDSteps() );
		printf ("   Number of Neighbor Searchs:    %8li\n",
			GetNumNeighborSearchCalls() );
		printf ("   Time spent on MD steps:        %8.0lf (secs)\n",
			GetElapsedMDTime() );
		printf ("   Time spent on Neighbor Search: %8.0lf (secs)\n",
			GetElapsedNeighborSearchTime() );
		}

	/*  Print Number of Command Errors	*/
	printf ("\n");
	printf ("ERROR STATISTICS\n");
	printf ("   Number of Fatal Errors:            %4i",
		NumFatalError_m		  );
	if (NumFatalError_m > 0)
		printf ("   <=======  !!!\n");
	else
		printf ("\n");

	printf ("   Number of Unknown Command Errors:  %4i",
		GetNumberOfCommandErrors() );
	if (GetNumberOfCommandErrors() > 0)
		printf ("   <=======  !!!\n");
	else
		printf ("\n");

	printf ("   Number of Misc. Warnings:          %4i",
		GetNumberOfWarnings() );
	if (GetNumberOfWarnings() > 0)
		printf ("   <=======  !!!\n");
	else
		printf ("\n");

	}



/*  Return time and date string	*/
char *GetCurrentTimeStr (void)
	{
	struct tm *timeptr;
	static char TimeString[23];
	time_t CurrentTime;

	/*  Get current time  (in seconds from 1900)  */
	time (&CurrentTime);

	/*  Convert to date, time	*/
	timeptr = localtime (&CurrentTime);

	/*  Form string  */
	sprintf (TimeString, "%02d/%02d/%04d   %02d:%02d:%02d",
		timeptr->tm_mon+1, timeptr->tm_mday, timeptr->tm_year+1900,
		timeptr->tm_hour, timeptr->tm_min, timeptr->tm_sec);

	/*  Return string  */
	return TimeString;
	}


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


/*  Print elapsed time	*/
char *GetElapsedTimeStr (void)
	{
	static char ElapsedTimeStr[32];
	time_t FinalTime;
	double TimeDifference;
	int	 Minute;
	int	 Second;

	/*  Get time difference  */
	time (&FinalTime);
	TimeDifference = difftime (FinalTime, InitialTime_m);

	/*  Convert from seconds to minutes, seconds  */
	Minute	= TimeDifference / 60;
	Second	= TimeDifference - 60 * Minute;

	/*  Form string  */
	sprintf (ElapsedTimeStr, "%d min %02d sec",
		Minute, Second);

	/*  Return string  */
	return ElapsedTimeStr;
	}