fix incorrect ubuf decoding bug in reset_atom_ids (1fb1a5f4) · Commits · 郑智淋 / lammps

src/reset_atom_ids.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -170,17 +170,17 @@ void ResetIDs::command(int narg, char **arg)
		for (j = 0; j < num_angle[i]; j++) {
		oldID = angle_atom1[i][j];
		m = atom->map(oldID);
		if (m >= 0) angle_atom1[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) angle_atom1[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = angle_atom2[i][j];
		m = atom->map(oldID);
		if (m >= 0) angle_atom2[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) angle_atom2[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = angle_atom3[i][j];
		m = atom->map(oldID);
		if (m >= 0) angle_atom3[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) angle_atom3[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;
		}
		}
		@@ -196,22 +196,22 @@ void ResetIDs::command(int narg, char **arg)
		for (j = 0; j < num_dihedral[i]; j++) {
		oldID = dihedral_atom1[i][j];
		m = atom->map(oldID);
		if (m >= 0) dihedral_atom1[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) dihedral_atom1[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = dihedral_atom2[i][j];
		m = atom->map(oldID);
		if (m >= 0) dihedral_atom2[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) dihedral_atom2[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = dihedral_atom3[i][j];
		m = atom->map(oldID);
		if (m >= 0) dihedral_atom3[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) dihedral_atom3[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = dihedral_atom4[i][j];
		m = atom->map(oldID);
		if (m >= 0) dihedral_atom4[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) dihedral_atom4[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;
		}
		}
		@@ -227,22 +227,22 @@ void ResetIDs::command(int narg, char **arg)
		for (j = 0; j < num_improper[i]; j++) {
		oldID = improper_atom1[i][j];
		m = atom->map(oldID);
		if (m >= 0) improper_atom1[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) improper_atom1[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = improper_atom2[i][j];
		m = atom->map(oldID);
		if (m >= 0) improper_atom2[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) improper_atom2[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = improper_atom3[i][j];
		m = atom->map(oldID);
		if (m >= 0) improper_atom3[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) improper_atom3[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;

		oldID = improper_atom4[i][j];
		m = atom->map(oldID);
		if (m >= 0) improper_atom4[i][j] = static_cast<tagint> (newIDs[m][0]);
		if (m >= 0) improper_atom4[i][j] = (tagint) ubuf(newIDs[m][0]).i;
		else badcount++;
		}
		}

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