342
342
// 1-2 neighs already reflect broken bonds
345
comm->forward_comm_variable_fix(this);
345
comm->forward_comm_fix(this);
347
347
// create list of broken bonds that influence my owned atoms
348
348
// even if between owned-ghost or ghost-ghost atoms
703
703
/* ---------------------------------------------------------------------- */
705
int FixBondBreak::pack_comm(int n, int *list, double *buf,
706
int pbc_flag, int *pbc)
705
int FixBondBreak::pack_forward_comm(int n, int *list, double *buf,
706
int pbc_flag, int *pbc)
714
714
buf[m++] = ubuf(partner[j]).d;
715
715
buf[m++] = probability[j];
720
720
int **nspecial = atom->nspecial;
721
int **special = atom->special;
721
tagint **special = atom->special;
724
724
for (i = 0; i < n; i++) {
735
735
/* ---------------------------------------------------------------------- */
737
void FixBondBreak::unpack_comm(int n, int first, double *buf)
737
void FixBondBreak::unpack_forward_comm(int n, int first, double *buf)
739
739
int i,j,m,ns,last;
800
800
void FixBondBreak::print_bb()
802
802
for (int i = 0; i < atom->nlocal; i++) {
803
printf("TAG %i: %d nbonds: ",atom->tag[i],atom->num_bond[i]);
803
printf("TAG " TAGINT_FORMAT ": %d nbonds: ",atom->tag[i],atom->num_bond[i]);
804
804
for (int j = 0; j < atom->num_bond[i]; j++) {
805
805
printf(" %d",atom->bond_atom[i][j]);
808
printf("TAG %i: %d nangles: ",atom->tag[i],atom->num_angle[i]);
808
printf("TAG " TAGINT_FORMAT ": %d nangles: ",atom->tag[i],atom->num_angle[i]);
809
809
for (int j = 0; j < atom->num_angle[i]; j++) {
810
810
printf(" %d %d %d,",atom->angle_atom1[i][j],
811
811
atom->angle_atom2[i][j],atom->angle_atom3[i][j]);
814
printf("TAG %i: %d ndihedrals: ",atom->tag[i],atom->num_dihedral[i]);
814
printf("TAG " TAGINT_FORMAT ": %d ndihedrals: ",atom->tag[i],atom->num_dihedral[i]);
815
815
for (int j = 0; j < atom->num_dihedral[i]; j++) {
816
816
printf(" %d %d %d %d,",atom->dihedral_atom1[i][j],
817
817
atom->dihedral_atom2[i][j],atom->dihedral_atom3[i][j],
818
818
atom->dihedral_atom4[i][j]);
821
printf("TAG %i: %d %d %d nspecial: ",atom->tag[i],
821
printf("TAG " TAGINT_FORMAT ": %d %d %d nspecial: ",atom->tag[i],
822
822
atom->nspecial[i][0],atom->nspecial[i][1],atom->nspecial[i][2]);
823
823
for (int j = 0; j < atom->nspecial[i][2]; j++) {
824
824
printf(" %d",atom->special[i][j]);