update fix tmd input similar to read_data (276e3b2d) · Commits · 郑智淋 / lammps

src/fix_tmd.cpp

+19 −13

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@
		#include "force.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -164,7 +165,7 @@ void FixTMD::init()

		dtv = update->dt;
		dtf = update->dt * force->ftm2v;
		if (strstr(update->integrate_style,"respa"))
		if (utils::strmatch(update->integrate_style,"^respa"))
		step_respa = ((Respa *) update->integrate)->step;
		}

		@@ -423,21 +424,27 @@ void FixTMD::readfile(char *file)
		*next = '\0';

		if (firstline) {
		if (strstr(bufptr,"xlo xhi")) {
		if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi")) {
		double lo,hi;
		sscanf(bufptr,"%lg %lg",&lo,&hi);
		n = sscanf(bufptr,"%lg %lg",&lo,&hi);
		if (n != 2)
		error->all(FLERR,"Incorrect format in TMD target file");
		xprd = hi - lo;
		bufptr = next + 1;
		continue;
		} else if (strstr(bufptr,"ylo yhi")) {
		} else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi")) {
		double lo,hi;
		sscanf(bufptr,"%lg %lg",&lo,&hi);
		n = sscanf(bufptr,"%lg %lg",&lo,&hi);
		if (n != 2)
		error->all(FLERR,"Incorrect format in TMD target file");
		yprd = hi - lo;
		bufptr = next + 1;
		continue;
		} else if (strstr(bufptr,"zlo zhi")) {
		} else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi")) {
		double lo,hi;
		sscanf(bufptr,"%lg %lg",&lo,&hi);
		n = sscanf(bufptr,"%lg %lg",&lo,&hi);
		if (n != 2)
		error->all(FLERR,"Incorrect format in TMD target file");
		zprd = hi - lo;
		bufptr = next + 1;
		continue;
		@@ -455,14 +462,13 @@ void FixTMD::readfile(char *file)
		}

		if (imageflag)
		n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
		n = 7 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d",
		&itag,&x,&y,&z,&ix,&iy,&iz);
		else
		n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);
		n = 4 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z);

		if (n < 0) {
		if (me == 0) error->warning(FLERR,"Ignoring empty or incorrectly"
		" formatted line in target file");
		if (n != 0) {
		error->all(FLERR,"Incorrectly formatted line in TMD target file");
		bufptr = next + 1;
		continue;
		}

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