cdrepeat.c

一个很好的分子动力学程序

#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include <string.h>
#include "cdhouse.h"
#include "rcvio.h"
#include "cdcor.h"
#include "iomngr.h"
#include "parse.h"
#include "strsub.h"
#include "cdsubs.h"

#define REPEATCOR
									/************************/
									/**  GLOBAL VARIABLES  **/
									/************************/

extern Particle_t   *a,*b;
extern Simulation_t *s;
extern FILE 		  *out;
extern LIST 		  *inlist;
extern int				isig; 	/*  SIGNAL SET BY kill OR Cntl-C  */

									 /*  READ REPEAT BLOCK	*/

void read_repeat (char *instr)
	{
	int n;
	int qflag = 0, nread, nest;
	char origstr[256];
	char copystr[256], *tailstr, *cmdstr;
	BUFF *b;
	BOOLEAN CorFileFlag;
	BOOLEAN RcvFileFlag;
	BOOLEAN UseStep;
	BOOLEAN UseSkip;
	BOOLEAN ReadToEnd;
	FILE *InputFile;
	char *InputFileName;
	int Step1;
	int Step2;
	int SkipInterval;



	/*  Parse command options  */
	cmdstr = strhed (&instr);

	CorFileFlag = FALSE;
	RcvFileFlag = FALSE;
	UseStep     = FALSE;
	UseSkip     = FALSE;

	/*  Read from COR or RCV file  */
	CorFileFlag = (strcmpi(cmdstr,"COR")==0);
	RcvFileFlag = (strcmpi(cmdstr,"RCV")==0);
	ReadToEnd   = FALSE;
	if (CorFileFlag || RcvFileFlag)
		{

		/*  Get input file name  */
		InputFileName = strhed (&instr);

		/*  Test for reading from specpfied steps  */
		UseStep = !IsBlank(instr);

		/*  Get step numbers   */
		if (UseStep)
			{

			/*  Get starting step  */
			Step1         = intstrf(&instr);

			/*  Read to end of file  */
			if (IsBlank(instr)  || instr[0]=='*')
				{
				ReadToEnd = TRUE;
				
				/*  Remove token if '*' */
				if (instr[0]=='*')
					strhed (&instr);
				}

			/*  Read to specified step  */
			else
				{
				Step2         = intstrf(&instr);
				}

			/*  Test for  skip interval  */
			UseSkip = !IsBlank(instr);
			if (UseSkip)
				SkipInterval  = intstrf(&instr);
			}

		}

	/*  Repeat N times  */
	else
		{
		n = intstrf (&cmdstr);
		}



	/*  INTIALIZE BUFFER  */
	b = m_ini_buff();

	/*  READ INPUT LINES UNTIL "END"  */
	nread = 0;
	nest	= 1;
	while (nest && m_gets_list_f(origstr,256,inlist)!=NULL)
	{
		/*  COPY STRING  */
		strcpy (copystr, origstr);
		tailstr = copystr;
		/*  ECHO STRING IF NOT FROM BUFFER	 */
		if (!inlist->IsBuffer && s->echo)
			printf ("%s\n", origstr);
		/*  PARSE COMMAND  */
		cmdstr = strhed (&tailstr);
		/*  IF END REDUCE NEST COUNT	*/
		if 	  (!strcmpi(cmdstr, "END"))
			nest--;
		/*  IF REPEAT INCREASE NEST COUNT  */
		else if (!strcmpi(cmdstr, "REPEAT"))
			nest++;
		/*  ADD COMMAND TO BUFFER	*/
		if (nest)
			m_add_buff (b, origstr);
		nread++;
	}

	/*  CHECK FOR PROPER NESTING	*/
	if (nest)
	{
		printf ("ERROR (read_repeat):  Improper nesting of REPEAT and END.\n");
		CleanAfterError();
	}

	/*  ADD BUFFER TO INPUT LIST	*/
	m_add_list (&inlist, b, "b");

	/*  PROCESS COMMANDS n TIMES */
	/*  (break if signal set, i.e. isig==1)  */

	/*   Repeat for each step in COR file  */
	if (CorFileFlag || RcvFileFlag)
		{

		/*  Open binary Cor file  */
		if  (CorFileFlag)
			InputFile = fopen (InputFileName, "rb");

		/*  Open text Rcv file  */
		else
			InputFile = fopen (InputFileName, "rt");

		/*  Test  for  input file  present  */
		if (InputFile==NULL)
			{
			printf ("ERROR:  Cannot open file %s\n", InputFileName);
			}


		/*  Process commands for each COR or RCV step  */
		do 
			{


			/*  Read step  */
			if (CorFileFlag)
				ReadCorFile (InputFile, a);
			else
				readrcv     (InputFile, a);


			/*  Stop input if end of file  */
			if (feof(InputFile))
				break;

			/*  Stop if above range  */
			if (UseStep && !ReadToEnd && a->step>Step2)
				break;			

			/*  Skip if below range  */
			if (UseStep && a->step<Step1)
				continue;

			/*  Skip if not on skip interval  */
			if (UseSkip && ((a->step - Step1) % SkipInterval != 0))
				continue;

			/*  Process command list  */
   		qflag = 0;
   		while (!qflag && m_gets_list(origstr,256,inlist)!=NULL && !qflag)
				{
   			read_command (origstr, &qflag);
				}
			if (qflag) {
				CleanBeforeEnd();
				exit(0);
			}

   		/*  "REWIND" BUFFER  */
   		m_rew_list (inlist);
		
   	   }
   		while (!feof(InputFile) && isig!=1);

		/*  Close COR or RCV File  */
		fclose (InputFile);
		}


	else
		{
   	while (n-- && isig!=1 && !qflag)
   		{
   		qflag = 0;
   		while (!qflag && m_gets_list(origstr,256,inlist)!=NULL)
				{
   			read_command (origstr, &qflag);
				}
   		/*  "REWIND" BUFFER  */
   		m_rew_list (inlist);
   		}

			/*  Quit program  */
			if (qflag) {
				CleanBeforeEnd();
				exit(0);
			}
		}

	/*  CLOSE CURRENT INPUT (AUTOMATICALLY REMOVES BUFFER STORAGE	*/
	m_del_list (&inlist);

	}