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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9743 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-04-03 17:59:23 +00:00
parent 80507c3612
commit 609226f8d0
4 changed files with 61 additions and 65 deletions
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58
src/atom_vec.cpp
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@ -96,10 +96,13 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
}
/* ----------------------------------------------------------------------
pack bond info for data file
pack bond info for data file into buf if non-NULL
return count of bonds from this proc
do not count/pack bonds with bondtype = 0
if bondtype is negative, flip back to positive
------------------------------------------------------------------------- */
void AtomVec::pack_bond(int **buf)
int AtomVec::pack_bond(int **buf)
{
int *tag = atom->tag;
int *num_bond = atom->num_bond;
@ -113,21 +116,29 @@ void AtomVec::pack_bond(int **buf)
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_bond[i]; j++) {
buf[m][0] = bond_type[i][j];
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
if (bond_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(bond_type[i][j],-bond_type[i][j]);
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
}
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_bond[i]; j++)
if (tag[i] < bond_atom[i][j]) {
buf[m][0] = bond_type[i][j];
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
if (bond_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(bond_type[i][j],-bond_type[i][j]);
buf[m][1] = tag[i];
buf[m][2] = bond_atom[i][j];
}
m++;
}
}
return m;
}
/* ----------------------------------------------------------------------
@ -143,10 +154,13 @@ void AtomVec::write_bond(FILE *fp, int n, int **buf, int index)
}
/* ----------------------------------------------------------------------
pack angle info for data file
pack angle info for data file into buf if non-NULL
return count of angles from this proc
do not count/pack angles with angletype = 0
if angletype is negative, flip back to positive
------------------------------------------------------------------------- */
void AtomVec::pack_angle(int **buf)
int AtomVec::pack_angle(int **buf)
{
int *tag = atom->tag;
int *num_angle = atom->num_angle;
@ -162,23 +176,31 @@ void AtomVec::pack_angle(int **buf)
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_angle[i]; j++) {
buf[m][0] = angle_type[i][j];
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
if (angle_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(angle_type[i][j],-angle_type[i][j]);
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
}
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_angle[i]; j++)
if (tag[i] == angle_atom2[i][j]) {
buf[m][0] = angle_type[i][j];
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
if (angle_type[i][j] == 0) continue;
if (buf) {
buf[m][0] = MAX(angle_type[i][j],-angle_type[i][j]);
buf[m][1] = angle_atom1[i][j];
buf[m][2] = angle_atom2[i][j];
buf[m][3] = angle_atom3[i][j];
}
m++;
}
}
return m;
}
/* ----------------------------------------------------------------------