port bugfix for single/bond to single/angle and single/dihedral (366aaf24) · Commits · 郑智淋 / lammps

src/create_bonds.cpp

+27 −15

Original line number	Diff line number	Diff line
		@@ -323,10 +323,11 @@ void CreateBonds::single_bond()

		// check that 2 atoms exist

		int count = 0;
		const int nlocal = atom->nlocal;
		const int idx1 = atom->map(batom1);
		const int idx2 = atom->map(batom2);

		int count = 0;
		if ((idx1 >= 0) && (idx1 < nlocal)) count++;
		if ((idx2 >= 0) && (idx2 < nlocal)) count++;

		@@ -369,10 +370,15 @@ void CreateBonds::single_angle()

		// check that 3 atoms exist

		const int nlocal = atom->nlocal;
		const int idx1 = atom->map(aatom1);
		const int idx2 = atom->map(aatom2);
		const int idx3 = atom->map(aatom3);

		int count = 0;
		if (atom->map(aatom1) >= 0) count++;
		if (atom->map(aatom2) >= 0) count++;
		if (atom->map(aatom3) >= 0) count++;
		if ((idx1 >= 0) && (idx1 < nlocal)) count++;
		if ((idx2 >= 0) && (idx2 < nlocal)) count++;
		if ((idx3 >= 0) && (idx3 < nlocal)) count++;

		int allcount;
		MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
		@@ -387,7 +393,7 @@ void CreateBonds::single_angle()
		tagint **angle_atom2 = atom->angle_atom2;
		tagint **angle_atom3 = atom->angle_atom3;

		if ((m = atom->map(aatom2)) >= 0) {
		if ((m = idx2) >= 0) {
		if (num_angle[m] == atom->angle_per_atom)
		error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
		angle_type[m][num_angle[m]] = atype;
		@@ -400,7 +406,7 @@ void CreateBonds::single_angle()

		if (force->newton_bond) return;

		if ((m = atom->map(aatom1)) >= 0) {
		if ((m = idx1) >= 0) {
		if (num_angle[m] == atom->angle_per_atom)
		error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
		angle_type[m][num_angle[m]] = atype;
		@@ -410,7 +416,7 @@ void CreateBonds::single_angle()
		num_angle[m]++;
		}

		if ((m = atom->map(aatom3)) >= 0) {
		if ((m = idx3) >= 0) {
		if (num_angle[m] == atom->angle_per_atom)
		error->one(FLERR,"New angle exceeded angles per atom in create_bonds");
		angle_type[m][num_angle[m]] = atype;
		@@ -429,11 +435,17 @@ void CreateBonds::single_dihedral()

		// check that 4 atoms exist

		const int nlocal = atom->nlocal;
		const int idx1 = atom->map(datom1);
		const int idx2 = atom->map(datom2);
		const int idx3 = atom->map(datom3);
		const int idx4 = atom->map(datom4);

		int count = 0;
		if (atom->map(datom1) >= 0) count++;
		if (atom->map(datom2) >= 0) count++;
		if (atom->map(datom3) >= 0) count++;
		if (atom->map(datom4) >= 0) count++;
		if ((idx1 >= 0) && (idx1 < nlocal)) count++;
		if ((idx2 >= 0) && (idx2 < nlocal)) count++;
		if ((idx3 >= 0) && (idx3 < nlocal)) count++;
		if ((idx4 >= 0) && (idx4 < nlocal)) count++;

		int allcount;
		MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
		@@ -449,7 +461,7 @@ void CreateBonds::single_dihedral()
		tagint **dihedral_atom3 = atom->dihedral_atom3;
		tagint **dihedral_atom4 = atom->dihedral_atom4;

		if ((m = atom->map(datom2)) >= 0) {
		if ((m = idx2) >= 0) {
		if (num_dihedral[m] == atom->dihedral_per_atom)
		error->one(FLERR,
		"New dihedral exceeded dihedrals per atom in create_bonds");
		@@ -464,7 +476,7 @@ void CreateBonds::single_dihedral()

		if (force->newton_bond) return;

		if ((m = atom->map(datom1)) >= 0) {
		if ((m = idx1) >= 0) {
		if (num_dihedral[m] == atom->dihedral_per_atom)
		error->one(FLERR,
		"New dihedral exceeded dihedrals per atom in create_bonds");
		@@ -476,7 +488,7 @@ void CreateBonds::single_dihedral()
		num_dihedral[m]++;
		}

		if ((m = atom->map(datom3)) >= 0) {
		if ((m = idx3) >= 0) {
		if (num_dihedral[m] == atom->dihedral_per_atom)
		error->one(FLERR,
		"New dihedral exceeded dihedrals per atom in create_bonds");
		@@ -488,7 +500,7 @@ void CreateBonds::single_dihedral()
		num_dihedral[m]++;
		}

		if ((m = atom->map(datom4)) >= 0) {
		if ((m = idx4) >= 0) {
		if (num_dihedral[m] == atom->dihedral_per_atom)
		error->one(FLERR,
		"New dihedral exceeded dihedrals per atom in create_bonds");

Admin message