cdstep.c

一个很好的分子动力学程序

/*
Functions for organizing output every N steps
6 May 1996
*/



/*
************************************************************************
Include Files
************************************************************************
*/

#include <stdio.h>
#include "cdhouse.h"
#include "cdstep.h"


/*
************************************************************************
Exported Functions
************************************************************************
*/

void OpenStepOutput (StepOutput_t *StepOutput)
	{
	char *FileName;

	/*  Open File	*/
	if (StepOutput->Save)
		{

		/*  GET FILE NAME  */
		FileName = StepOutput->FileName;
		if (*FileName=='+')
			FileName++;

		/*  OPEN FILE FOR FIRST TIME AS WRITE	*/
		if (StepOutput->IsFileNew)
			{
			StepOutput->IsFileNew = FALSE;
			StepOutput->File = fopen (FileName, "wt");
			}

		/*  OPEN FILE AS APPEND  */
		else
			StepOutput->File = fopen (FileName, "at");

		/*  Error opening file	*/
		if (StepOutput->File==NULL)
			{
			printf ("\n*** ERROR: Cannot open Step Output File %s.\n", StepOutput->FileName);
			CleanAfterError();
			}
		}
	}


/*  Call every step, returns true when time to output  */
BOOLEAN NowStepOutput (StepOutput_t *StepOutput)
	{
	BOOLEAN Status = FALSE;

	/*  If step output turned on	*/
	if (StepOutput->Save)
		{

		/*  Increment current step  */
		StepOutput->CurrentStep++;

		/*  If enough steps passed then indicate output this step  */
		if (StepOutput->CurrentStep == StepOutput->StepIncrement)
			{
			StepOutput->CurrentStep = 0;
			Status = TRUE;
			}
		}

	return Status;
	}


BOOLEAN ForceStepOutput (StepOutput_t *StepOutput, BOOLEAN ForceOutput)
	{
	BOOLEAN Status = FALSE;

	/*  If step output turned on	*/
	if (StepOutput->Save)
		{

		/*  Increment current step  */
		StepOutput->CurrentStep++;

		/*  If enough steps passed then indicate output this step  */
		if (ForceOutput)
			{
			StepOutput->CurrentStep = 0;
			Status = TRUE;
			}
		}

	return Status;
	}


void CloseStepOutput (StepOutput_t *StepOutput)
	{
	if (StepOutput->Save && StepOutput->File!=NULL)
		{
		fclose (StepOutput->File);
		StepOutput->File = NULL;
		}
	}

void InitStepOutput (StepOutput_t *StepOutput)
	{
	StepOutput->File = NULL;
	StepOutput->Save = FALSE;
	StepOutput->IsFileNew = FALSE;
	StepOutput->CurrentStep = 0;
	StepOutput->StepIncrement = 0;
	}