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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-17 18:43:09 +00:00
parent 961be6ee48
commit bad19033d0
172 changed files with 2523 additions and 2184 deletions
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63
src/compute_property_local.cpp
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@ -334,7 +334,6 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
int *ilist,*jlist,*numneigh,**firstneigh;
double **x = atom->x;
int *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -407,9 +406,9 @@ int ComputePropertyLocal::count_bonds(int flag)
int i,atom1,atom2;
int *num_bond = atom->num_bond;
int **bond_atom = atom->bond_atom;
tagint **bond_atom = atom->bond_atom;
int **bond_type = atom->bond_type;
int *tag = atom->tag;
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
@ -448,11 +447,11 @@ int ComputePropertyLocal::count_angles(int flag)
int i,atom1,atom2,atom3;
int *num_angle = atom->num_angle;
int **angle_atom1 = atom->angle_atom1;
int **angle_atom2 = atom->angle_atom2;
int **angle_atom3 = atom->angle_atom3;
tagint **angle_atom1 = atom->angle_atom1;
tagint **angle_atom2 = atom->angle_atom2;
tagint **angle_atom3 = atom->angle_atom3;
int **angle_type = atom->angle_type;
int *tag = atom->tag;
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -490,11 +489,11 @@ int ComputePropertyLocal::count_dihedrals(int flag)
int i,atom1,atom2,atom3,atom4;
int *num_dihedral = atom->num_dihedral;
int **dihedral_atom1 = atom->dihedral_atom1;
int **dihedral_atom2 = atom->dihedral_atom2;
int **dihedral_atom3 = atom->dihedral_atom3;
int **dihedral_atom4 = atom->dihedral_atom4;
int *tag = atom->tag;
tagint **dihedral_atom1 = atom->dihedral_atom1;
tagint **dihedral_atom2 = atom->dihedral_atom2;
tagint **dihedral_atom3 = atom->dihedral_atom3;
tagint **dihedral_atom4 = atom->dihedral_atom4;
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -533,11 +532,11 @@ int ComputePropertyLocal::count_impropers(int flag)
int i,atom1,atom2,atom3,atom4;
int *num_improper = atom->num_improper;
int **improper_atom1 = atom->improper_atom1;
int **improper_atom2 = atom->improper_atom2;
int **improper_atom3 = atom->improper_atom3;
int **improper_atom4 = atom->improper_atom4;
int *tag = atom->tag;
tagint **improper_atom1 = atom->improper_atom1;
tagint **improper_atom2 = atom->improper_atom2;
tagint **improper_atom3 = atom->improper_atom3;
tagint **improper_atom4 = atom->improper_atom4;
tagint *tag = atom->tag;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -607,7 +606,7 @@ double ComputePropertyLocal::memory_usage()
void ComputePropertyLocal::pack_patom1(int n)
{
int i;
int *tag = atom->tag;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -621,7 +620,7 @@ void ComputePropertyLocal::pack_patom1(int n)
void ComputePropertyLocal::pack_patom2(int n)
{
int i;
int *tag = atom->tag;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][1];
@ -663,7 +662,7 @@ void ComputePropertyLocal::pack_ptype2(int n)
void ComputePropertyLocal::pack_batom1(int n)
{
int i;
int *tag = atom->tag;
tagint *tag = atom->tag;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -677,7 +676,7 @@ void ComputePropertyLocal::pack_batom1(int n)
void ComputePropertyLocal::pack_batom2(int n)
{
int i,j;
int **bond_atom = atom->bond_atom;
tagint **bond_atom = atom->bond_atom;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -707,7 +706,7 @@ void ComputePropertyLocal::pack_btype(int n)
void ComputePropertyLocal::pack_aatom1(int n)
{
int i,j;
int **angle_atom1 = atom->angle_atom1;
tagint **angle_atom1 = atom->angle_atom1;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -722,7 +721,7 @@ void ComputePropertyLocal::pack_aatom1(int n)
void ComputePropertyLocal::pack_aatom2(int n)
{
int i,j;
int **angle_atom2 = atom->angle_atom2;
tagint **angle_atom2 = atom->angle_atom2;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -737,7 +736,7 @@ void ComputePropertyLocal::pack_aatom2(int n)
void ComputePropertyLocal::pack_aatom3(int n)
{
int i,j;
int **angle_atom3 = atom->angle_atom3;
tagint **angle_atom3 = atom->angle_atom3;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -767,7 +766,7 @@ void ComputePropertyLocal::pack_atype(int n)
void ComputePropertyLocal::pack_datom1(int n)
{
int i,j;
int **dihedral_atom1 = atom->dihedral_atom1;
tagint **dihedral_atom1 = atom->dihedral_atom1;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -782,7 +781,7 @@ void ComputePropertyLocal::pack_datom1(int n)
void ComputePropertyLocal::pack_datom2(int n)
{
int i,j;
int **dihedral_atom2 = atom->dihedral_atom2;
tagint **dihedral_atom2 = atom->dihedral_atom2;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -797,7 +796,7 @@ void ComputePropertyLocal::pack_datom2(int n)
void ComputePropertyLocal::pack_datom3(int n)
{
int i,j;
int **dihedral_atom3 = atom->dihedral_atom3;
tagint **dihedral_atom3 = atom->dihedral_atom3;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -812,7 +811,7 @@ void ComputePropertyLocal::pack_datom3(int n)
void ComputePropertyLocal::pack_datom4(int n)
{
int i,j;
int **dihedral_atom4 = atom->dihedral_atom4;
tagint **dihedral_atom4 = atom->dihedral_atom4;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -842,7 +841,7 @@ void ComputePropertyLocal::pack_dtype(int n)
void ComputePropertyLocal::pack_iatom1(int n)
{
int i,j;
int **improper_atom1 = atom->improper_atom1;
tagint **improper_atom1 = atom->improper_atom1;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -857,7 +856,7 @@ void ComputePropertyLocal::pack_iatom1(int n)
void ComputePropertyLocal::pack_iatom2(int n)
{
int i,j;
int **improper_atom2 = atom->improper_atom2;
tagint **improper_atom2 = atom->improper_atom2;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -872,7 +871,7 @@ void ComputePropertyLocal::pack_iatom2(int n)
void ComputePropertyLocal::pack_iatom3(int n)
{
int i,j;
int **improper_atom3 = atom->improper_atom3;
tagint **improper_atom3 = atom->improper_atom3;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];
@ -887,7 +886,7 @@ void ComputePropertyLocal::pack_iatom3(int n)
void ComputePropertyLocal::pack_iatom4(int n)
{
int i,j;
int **improper_atom4 = atom->improper_atom4;
tagint **improper_atom4 = atom->improper_atom4;
for (int m = 0; m < ncount; m++) {
i = indices[m][0];