Cleanup: s/fix/compute/ and properly increment size_vector (343bc728) · Commits · 郑智淋 / lammps

src/USER-HMA/compute_hma.cpp

+6 −3

Original line number	Diff line number	Diff line
		@@ -107,13 +107,15 @@ ComputeHMA::ComputeHMA(LAMMPS lmp, int narg, char *arg) :
		if (computeU>-1) continue;
		computeU = size_vector;
		extlist[size_vector] = 1;
		size_vector++;
		}
		else if (!strcmp(arg[iarg], "p")) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command");
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute hma command");
		if (computeP>-1) continue;
		computeP = size_vector;
		deltaPcap = force->numeric(FLERR, arg[iarg+1]);
		extlist[size_vector] = 0;
		size_vector++;
		iarg++;
		}
		else if (!strcmp(arg[iarg], "cv")) {
		@@ -121,18 +123,19 @@ ComputeHMA::ComputeHMA(LAMMPS lmp, int narg, char *arg) :
		computeCv = size_vector;
		comm_forward = 3;
		extlist[size_vector] = 1;
		size_vector++;
		}
		else if (!strcmp(arg[iarg], "anharmonic")) {
		// the first time we're called, we'll grab lattice pressure and energy
		returnAnharmonic = -1;
		}
		else {
		error->all(FLERR,"Illegal fix hma command");
		error->all(FLERR,"Illegal compute hma command");
		}
		}

		if (size_vector == 0) {
		error->all(FLERR,"Illegal fix hma command");
		error->all(FLERR,"Illegal compute hma command");
		}
		if (size_vector<3) {
		memory->grow(extlist, size_vector, "hma:extlist");