restore explicit NAN constants in output (4002dce6) · Commits · 郑智淋 / lammps

src/REPLICA/neb.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -655,16 +655,16 @@ void NEB::print_status()
		for (int i = 0; i < nreplica; i++)
		fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
		if (verbose) {
		fprintf(uscreen,"NaN %12.5g %12.5g %12.5g %12.5g %12.5g",
		180-acos(all[0][5])todeg,180-acos(all[0][6])todeg,
		fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		NAN,180-acos(all[0][5])todeg,180-acos(all[0][6])todeg,
		all[0][3],freplica[0],fmaxatomInRepl[0]);
		for (int i = 1; i < nreplica-1; i++)
		fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		180-acos(all[i][4])todeg,180-acos(all[i][5])todeg,
		180-acos(all[i][6])*todeg,all[i][3],freplica[i],
		fmaxatomInRepl[i]);
		fprintf(uscreen,"NaN %12.5g NaN %12.5g %12.5g %12.5g",
		180-acos(all[nreplica-1][5])*todeg,all[nreplica-1][3],
		fprintf(uscreen,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
		freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);
		}
		fprintf(uscreen,"\n");
		@@ -679,16 +679,16 @@ void NEB::print_status()
		for (int i = 0; i < nreplica; i++)
		fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
		if (verbose) {
		fprintf(ulogfile,"NaN %12.5g %12.5g %12.5g %12.5g %12.5g",
		180-acos(all[0][5])todeg,180-acos(all[0][6])todeg,
		fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		NAN,180-acos(all[0][5])todeg,180-acos(all[0][6])todeg,
		all[0][3],freplica[0],fmaxatomInRepl[0]);
		for (int i = 1; i < nreplica-1; i++)
		fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		180-acos(all[i][4])todeg,180-acos(all[i][5])todeg,
		180-acos(all[i][6])*todeg,all[i][3],freplica[i],
		fmaxatomInRepl[i]);
		fprintf(ulogfile,"NaN %12.5g NaN %12.5g %12.5g %12.5g",
		180-acos(all[nreplica-1][5])*todeg,all[nreplica-1][3],
		fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
		NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
		freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);
		}
		fprintf(ulogfile,"\n");

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