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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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114
src/angle.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -77,7 +77,7 @@ void Angle::ev_setup(int eflag, int vflag)
vflag_either = vflag;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
// reallocate per-atom arrays if necessary
if (eflag_atom && atom->nmax > maxeatom) {
@ -120,9 +120,9 @@ void Angle::ev_setup(int eflag, int vflag)
------------------------------------------------------------------------- */
void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
double eangle, double *f1, double *f3,
double delx1, double dely1, double delz1,
double delx2, double dely2, double delz2)
double eangle, double *f1, double *f3,
double delx1, double dely1, double delz1,
double delx2, double dely2, double delz2)
{
double eanglethird,v[6];
@ -130,10 +130,10 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
if (eflag_global) {
if (newton_bond) energy += eangle;
else {
eanglethird = THIRD*eangle;
if (i < nlocal) energy += eanglethird;
if (j < nlocal) energy += eanglethird;
if (k < nlocal) energy += eanglethird;
eanglethird = THIRD*eangle;
if (i < nlocal) energy += eanglethird;
if (j < nlocal) energy += eanglethird;
if (k < nlocal) energy += eanglethird;
}
}
if (eflag_atom) {
@ -154,64 +154,64 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
if (vflag_global) {
if (newton_bond) {
virial[0] += v[0];
virial[1] += v[1];
virial[2] += v[2];
virial[3] += v[3];
virial[4] += v[4];
virial[5] += v[5];
virial[0] += v[0];
virial[1] += v[1];
virial[2] += v[2];
virial[3] += v[3];
virial[4] += v[4];
virial[5] += v[5];
} else {
if (i < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
if (j < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
if (k < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
if (i < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
if (j < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
if (k < nlocal) {
virial[0] += THIRD*v[0];
virial[1] += THIRD*v[1];
virial[2] += THIRD*v[2];
virial[3] += THIRD*v[3];
virial[4] += THIRD*v[4];
virial[5] += THIRD*v[5];
}
}
}
if (vflag_atom) {
if (newton_bond || i < nlocal) {
vatom[i][0] += THIRD*v[0];
vatom[i][1] += THIRD*v[1];
vatom[i][2] += THIRD*v[2];
vatom[i][3] += THIRD*v[3];
vatom[i][4] += THIRD*v[4];
vatom[i][5] += THIRD*v[5];
vatom[i][0] += THIRD*v[0];
vatom[i][1] += THIRD*v[1];
vatom[i][2] += THIRD*v[2];
vatom[i][3] += THIRD*v[3];
vatom[i][4] += THIRD*v[4];
vatom[i][5] += THIRD*v[5];
}
if (newton_bond || j < nlocal) {
vatom[j][0] += THIRD*v[0];
vatom[j][1] += THIRD*v[1];
vatom[j][2] += THIRD*v[2];
vatom[j][3] += THIRD*v[3];
vatom[j][4] += THIRD*v[4];
vatom[j][5] += THIRD*v[5];
vatom[j][0] += THIRD*v[0];
vatom[j][1] += THIRD*v[1];
vatom[j][2] += THIRD*v[2];
vatom[j][3] += THIRD*v[3];
vatom[j][4] += THIRD*v[4];
vatom[j][5] += THIRD*v[5];
}
if (newton_bond || k < nlocal) {
vatom[k][0] += THIRD*v[0];
vatom[k][1] += THIRD*v[1];
vatom[k][2] += THIRD*v[2];
vatom[k][3] += THIRD*v[3];
vatom[k][4] += THIRD*v[4];
vatom[k][5] += THIRD*v[5];
vatom[k][0] += THIRD*v[0];
vatom[k][1] += THIRD*v[1];
vatom[k][2] += THIRD*v[2];
vatom[k][3] += THIRD*v[3];
vatom[k][4] += THIRD*v[4];
vatom[k][5] += THIRD*v[5];
}
}
}