cdhouse.h

一个很好的分子动力学程序

#ifndef __CDHOUSE_H
#define __CDHOUSE_H


/*
************************************************************************
Function Prototypes
************************************************************************
*/
void StartProgramTimer(void);
void CleanAfterError(void);
void CleanBeforeEnd(void);
char *GetCurrentTimeStr (void);

/*
************************************************************************
Debugging Macros
************************************************************************
*/

/*
Debugging Macro:	Print current file and line number
*/
#define WRITEMSG \
	{ \
	if (Debug_g) \
		printf ("In file %s at line %i.\n", __FILE__, __LINE__); \
		fflush (stdin); \
	}

/*
Debugging Macro:	Test assertion, if failed list file and line number
*/
#define ASSERT(TEST) if (!(TEST)) \
	printf ("INTERNAL ERROR: Failed assertion (%s) in file %s line %i.\n", \
	#TEST, __FILE__, __LINE__);

/*
Debugging Macro:	Print out variable name and value
*/
#define WRITEVAR(VAR_NAME,VAR_TYPE) \
	if (Debug_g) \
		{ \
		printf ("FILE %s LINE %i :", __FILE__, __LINE__); \
		printf ("%s = ", #VAR_NAME); \
		printf (#VAR_TYPE, (VAR_NAME) ); \
		printf ("\n"); \
		fflush (stdin); \
		}

/*
Debugging Macro:	Print out debugging note
*/
#define WRITENOT(MSG) \
	if (Debug_g) \
		{ \
		printf ("FILE %s LINE %i :", __FILE__, __LINE__); \
		printf ("  (%s)\n", MSG); \
		}

/*
Debugging Macro: Use BORLAND C++ DOS routine for checking memory heap
*/
#if 0
#define CHECK_HEAP \
	if (heapcheck()<0)  \
		{ \
		printf ("*** INTERNAL ERROR in %s line %i.  ", __FILE__, __LINE__); \
		printf ("Memory heap is corrupted.\n"); \
		}
#else
#define CHECK_HEAP
#endif

/*
************************************************************************
Utility Macros
************************************************************************
*/

/*
NOTE:

The following macro replace the standard C for(;;) construct
If you don't replace all occurances of this macro with
the corresponding for() statement, copy the following
4 line perl script to the file fixLOOP.pl, run as follows.
    chmod u+x fixLOOP.pl
    fixLOOP.pl  *.c
    rm *.bak   (to remove backup files)
This will edit in place all the *.c files and replace 
LOOP with for().

------ start of script ------------------------------
#!/usr/bin/perl -pi.bak
if (!m/^#define/) {
  s/LOOP\s*\(\s*([^,]*?)\s*,\s*([^)]*?)\s*\)/for ( $1=0; $1<$2; $1++ )/;
}
------ end of script --------------------------------

*/

/*  Simple loop (this macro help reduce typos)	*/
#define LOOP(INDEX,LIMIT) \
	for (INDEX=0; INDEX<(LIMIT); INDEX++)


/*
Allocate array and test for NULL allocations
If NULL allocation then print error and call CleanAfterError()
*/

#define ALLOCATE(VAR,TYPE,NUM) \
	{ \
	if (VAR != NULL) \
		{ \
		printf ("FILE %s LINE %i:  ALLOCATE is freeing variable %s\n", \
			__FILE__, __LINE__, #VAR); \
		if (CheckMem_g) \
			printf ("CHECK MEM FREE %s %p %s %i\n", \
			#VAR, VAR, __FILE__, __LINE__); \
		free (VAR); \
		VAR = NULL; \
		} \
	if (NUM!=0) \
		{ \
		VAR = (TYPE *) calloc ( (NUM), sizeof ( TYPE ) ); \
		if (CheckMem_g) \
			printf ("CHECK MEM ALLO %s %p %s %i %li\n", \
			#VAR, VAR, __FILE__, __LINE__, \
			( (long) (NUM) ) * sizeof(TYPE) ); \
		if ((VAR) == NULL) \
			{ \
			printf ("ERROR: FILE %s LINE %i\n", __FILE__, __LINE__); \
			printf ("   Cannot allocate variable %s.\n", #VAR); \
			printf ("   Number of Elements %i\n", NUM); \
			printf ("   Size   of Elements %i\n", sizeof(TYPE)); \
			CleanAfterError(); \
			} \
		} \
	}

/*  
Reallocate storage
 - if new storage is  zero, call free()    and set pointer to NULL
 - if old storage was zero, call calloc()
 - if new storage > old,    call realloc() and initialize new storage
 - if new storage < old,    call realloc()
*/
#define REALLOC(VAR,TYPE,OLD_NUM,NEW_NUM)   \
	{   \
	/*  Free existing pointer  */    \
	if ((NEW_NUM)==0)   \
		{   \
		if ((VAR)!=NULL)   \
			{   \
			if (CheckMem_g) \
				printf ("CHECK MEM FREE(R0) %s %p %s %i\n", \
				#VAR, VAR, __FILE__, __LINE__); \
			free (VAR);   \
			(VAR) = NULL;   \
			}  \
		}  \
	/*  Get new storage  */  \
	else   \
		{   \
		if ((VAR)==NULL)   \
			{  \
			(VAR) = (TYPE *) calloc ( (NEW_NUM), sizeof (TYPE) );   \
			if (CheckMem_g) \
				printf ("CHECK MEM ALLO(R) %s %p %s %i %li\n", \
				#VAR, VAR, __FILE__, __LINE__, \
				( (long) (NEW_NUM) ) * sizeof(TYPE) ); \
			}  \
		else   \
			{  \
			if (CheckMem_g) \
				printf ("CHECK MEM FREE(R1) %s %p %s %i\n", \
				#VAR, VAR, __FILE__, __LINE__); \
			(VAR) = (TYPE *) realloc ( (VAR), (NEW_NUM) * sizeof (TYPE) ) ;  \
			if (CheckMem_g) \
				printf ("CHECK MEM REALLO %s %p %s %i %li\n", \
				#VAR, VAR, __FILE__, __LINE__, \
				( (long) (NEW_NUM) ) * sizeof(TYPE) ); \
			}  \
   	if ((VAR) == NULL)   \
   		{   \
   		printf ("ERROR\n");   \
   		printf ("   Cannot allocate variable %s.\n", #VAR);   \
   		printf ("   Number of Elements %i\n", (NEW_NUM));   \
   		printf ("   Size   of Elements %i\n", sizeof(TYPE));   \
   		CleanAfterError();   \
   		}   \
		if ((NEW_NUM)>(OLD_NUM))  \
			memset ( (VAR)+(OLD_NUM), 0, ((NEW_NUM)-(OLD_NUM)) * sizeof(TYPE));  \
		}  \
	}  

#define FREE(VAR) \
	if ((VAR)!=NULL) \
		{ \
		if (CheckMem_g) \
			printf ("CHECK MEM FREE %s %p %s %i\n", \
			#VAR, VAR, __FILE__, __LINE__); \
		free (VAR); \
		(VAR) = NULL; \
		}

/*  Error Message Prefix  */
#define ERROR_PREFIX printf("\nERROR  xmd:%s:%i: ", __FILE__, __LINE__);

/*  Square a token  */
#define SQR(X)  ((X)*(X))


/*  Get combined type  */
#define COMBINED_TYPE(T1,T2) \
	((T1) > (T2) ?  ((T1)*((T1)+1)/2 + (T2)) : ((T2)*((T2)+1)/2 + (T1))) 

/*
************************************************************************
Global Variables
************************************************************************
*/
/*
Do not define Debug_g if header is called from cdhouse.c
*/
#ifndef IS_CDHOUSE_H
extern int Debug_g;
extern int CheckMem_g;
#endif

#endif