avoid segfault in Special::angle_trim() if only angles or only dihedrals are defined (88d160f8) · Commits · 郑智淋 / lammps

src/special.cpp

+117 −104

Original line number	Diff line number	Diff line
		@@ -821,6 +821,7 @@ void Special::angle_trim()

		int nsend = 0;
		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;
		m = atom->map(angle_atom1[i][j]);
		@@ -828,6 +829,9 @@ void Special::angle_trim()
		m = atom->map(angle_atom3[i][j]);
		if (m < 0 \|\| m >= nlocal) nsend++;
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;
		m = atom->map(dihedral_atom1[i][j]);
		@@ -838,6 +842,7 @@ void Special::angle_trim()
		if (m < 0 \|\| m >= nlocal) nsend++;
		}
		}
		}

		int *proclist;
		memory->create(proclist,nsend,"special:proclist");
		@@ -852,6 +857,7 @@ void Special::angle_trim()

		nsend = 0;
		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;

		@@ -871,7 +877,9 @@ void Special::angle_trim()
		nsend++;
		}
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;

		@@ -900,6 +908,7 @@ void Special::angle_trim()
		}
		}
		}
		}

		// perform rendezvous operation

		@@ -932,6 +941,7 @@ void Special::angle_trim()
		// output datums = pairs of atoms that are 1-3 neighbors

		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;

		@@ -953,7 +963,9 @@ void Special::angle_trim()
		}
		}
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;

		@@ -985,6 +997,7 @@ void Special::angle_trim()
		}
		}
		}
		}

		for (m = 0; m < nreturn; m++) {
		i = atom->map(outbuf[m].atomID);

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