Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug (9db9fc9d) · Commits · 郑智淋 / lammps

src/thermo.cpp

+16 −5

Original line number	Diff line number	Diff line
		@@ -1145,6 +1145,22 @@ int Thermo::evaluate_keyword(char word, double answer)
		compute_atoms();
		dvalue = bivalue;

		} else if (strcmp(word,"bonds") == 0) {
		compute_bonds();
		dvalue = bivalue;

		} else if (strcmp(word,"angles") == 0) {
		compute_angles();
		dvalue = bivalue;

		} else if (strcmp(word,"dihedrals") == 0) {
		compute_dihedrals();
		dvalue = bivalue;

		} else if (strcmp(word,"impropers") == 0) {
		compute_impropers();
		dvalue = bivalue;

		} else if (strcmp(word,"temp") == 0) {
		if (!temperature)
		error->all(FLERR,"Thermo keyword in variable requires "
		@@ -1369,11 +1385,6 @@ int Thermo::evaluate_keyword(char word, double answer)
		else if (strcmp(word,"ylat") == 0) compute_ylat();
		else if (strcmp(word,"zlat") == 0) compute_zlat();

		else if (strcmp(word,"bonds") == 0) compute_bonds();
		else if (strcmp(word,"angles") == 0) compute_angles();
		else if (strcmp(word,"dihedrals") == 0) compute_dihedrals();
		else if (strcmp(word,"impropers") == 0) compute_impropers();

		else if (strcmp(word,"pxx") == 0) {
		if (!pressure)
		error->all(FLERR,"Thermo keyword in variable requires "