Corrected differing syntax in fix_langevin.cpp (a517cffd) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+24 −24

Original line number	Diff line number	Diff line
		@@ -111,7 +111,10 @@ 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; osflag = 0;}
		if (strcmp(arg[iarg+1],"no") == 0) {
		gjfflag = 0;
		osflag = 0;
		}
		else if (strcmp(arg[iarg+1],"vfull") == 0) {
		gjfflag = 1;
		osflag = 1;
		@@ -664,8 +667,7 @@ void FixLangevin::post_force_templated()
		fran[0] = gamma2*random->gaussian();
		fran[1] = gamma2*random->gaussian();
		fran[2] = gamma2*random->gaussian();
		}
		else{
		} else {
		fran[0] = gamma2*(random->uniform()-0.5);
		fran[1] = gamma2*(random->uniform()-0.5);
		fran[2] = gamma2*(random->uniform()-0.5);
		@@ -968,8 +970,7 @@ void FixLangevin::end_of_step()
		v[i][0] = lv[i][0];
		v[i][1] = lv[i][1];
		v[i][2] = lv[i][2];
		}
		else{
		} else {
		if (atom->rmass) {
		dtfm = force->ftm2v * 0.5 * dt / rmass[i];
		} else {
		@@ -1070,8 +1071,7 @@ double FixLangevin::compute_scalar()
		energy_onestep += flangevin[i][0]v[i][0] + flangevin[i][1]v[i][1] +
		flangevin[i][2]*v[i][2];
		energy = 0.5energy_onestepupdate->dt;
		}
		else{
		} else {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (tbiasflag)