switched fsflag for nvalues to reuse old name (9635d228) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+7 −8

Original line number	Diff line number	Diff line
		@@ -96,8 +96,7 @@ FixLangevin::FixLangevin(LAMMPS lmp, int narg, char *arg) :
		for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
		ascale = 0.0;
		gjfflag = 0;
		osflag = 0;
		nvalues = 0;
		nvalues = 0; // flag for onsite velocity
		oflag = 0;
		tallyflag = 0;
		zeroflag = 0;
		@@ -111,11 +110,11 @@ FixLangevin::FixLangevin(LAMMPS lmp, int narg, char *arg) :
		iarg += 2;
		} else if (strcmp(arg[iarg],"gjf") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
		if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
		if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;}
		else if (strcmp(arg[iarg+1],"yes") == 0)
		error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
		else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
		else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
		else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;}
		else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;}
		else error->all(FLERR,"Illegal fix langevin command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"omega") == 0) {
		@@ -438,7 +437,7 @@ void FixLangevin::post_force(int /vflag/)

		if (tstyle == ATOM)
		if (gjfflag)
		if (tallyflag \|\| fsflag)
		if (tallyflag \|\| nvalues)
		if (tbiasflag == BIAS)
		if (rmass)
		if (zeroflag) post_force_templated<1,1,1,1,1,1>();
		@@ -960,7 +959,7 @@ void FixLangevin::end_of_step()
		tmp[0] = v[i][0];
		tmp[1] = v[i][1];
		tmp[2] = v[i][2];
		if (!fsflag){
		if (!nvalues){
		v[i][0] = lv[i][0];
		v[i][1] = lv[i][1];
		v[i][2] = lv[i][2];
		@@ -1102,7 +1101,7 @@ double FixLangevin::memory_usage()
		{
		double bytes = 0.0;
		if (gjfflag) bytes += atom->nmax6 sizeof(double);
		if (tallyflag \|\| fsflag) bytes += atom->nmax3 sizeof(double);
		if (tallyflag \|\| nvalues) bytes += atom->nmax3 sizeof(double);
		if (tforce) bytes += atom->nmax * sizeof(double);
		return bytes;
		}

src/fix_langevin.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
		int unpack_exchange(int, double *);

		protected:
		int gjfflag,osflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
		int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
		int flangevin_allocated;
		double ascale;
		double t_start,t_stop,t_period,t_target;

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