ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

150
src/dihedral.cpp
View File

@ -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 Dihedral::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) {
@ -118,15 +118,15 @@ void Dihedral::ev_setup(int eflag, int vflag)
tally energy and virial into global and per-atom accumulators
virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
= (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
= vb1*f1 + vb2*f3 + (vb3+vb2)*f4
= vb1*f1 + vb2*f3 + (vb3+vb2)*f4
------------------------------------------------------------------------- */
void Dihedral::ev_tally(int i1, int i2, int i3, int i4,
int nlocal, int newton_bond,
double edihedral, double *f1, double *f3, double *f4,
double vb1x, double vb1y, double vb1z,
double vb2x, double vb2y, double vb2z,
double vb3x, double vb3y, double vb3z)
int nlocal, int newton_bond,
double edihedral, double *f1, double *f3, double *f4,
double vb1x, double vb1y, double vb1z,
double vb2x, double vb2y, double vb2z,
double vb3x, double vb3y, double vb3z)
{
double edihedralquarter,v[6];
@ -134,11 +134,11 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4,
if (eflag_global) {
if (newton_bond) energy += edihedral;
else {
edihedralquarter = 0.25*edihedral;
if (i1 < nlocal) energy += edihedralquarter;
if (i2 < nlocal) energy += edihedralquarter;
if (i3 < nlocal) energy += edihedralquarter;
if (i4 < nlocal) energy += edihedralquarter;
edihedralquarter = 0.25*edihedral;
if (i1 < nlocal) energy += edihedralquarter;
if (i2 < nlocal) energy += edihedralquarter;
if (i3 < nlocal) energy += edihedralquarter;
if (i4 < nlocal) energy += edihedralquarter;
}
}
if (eflag_atom) {
@ -160,80 +160,80 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4,
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 (i1 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i2 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i3 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i4 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i1 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i2 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i3 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
if (i4 < nlocal) {
virial[0] += 0.25*v[0];
virial[1] += 0.25*v[1];
virial[2] += 0.25*v[2];
virial[3] += 0.25*v[3];
virial[4] += 0.25*v[4];
virial[5] += 0.25*v[5];
}
}
}
if (vflag_atom) {
if (newton_bond || i1 < nlocal) {
vatom[i1][0] += 0.25*v[0];
vatom[i1][1] += 0.25*v[1];
vatom[i1][2] += 0.25*v[2];
vatom[i1][3] += 0.25*v[3];
vatom[i1][4] += 0.25*v[4];
vatom[i1][5] += 0.25*v[5];
vatom[i1][0] += 0.25*v[0];
vatom[i1][1] += 0.25*v[1];
vatom[i1][2] += 0.25*v[2];
vatom[i1][3] += 0.25*v[3];
vatom[i1][4] += 0.25*v[4];
vatom[i1][5] += 0.25*v[5];
}
if (newton_bond || i2 < nlocal) {
vatom[i2][0] += 0.25*v[0];
vatom[i2][1] += 0.25*v[1];
vatom[i2][2] += 0.25*v[2];
vatom[i2][3] += 0.25*v[3];
vatom[i2][4] += 0.25*v[4];
vatom[i2][5] += 0.25*v[5];
vatom[i2][0] += 0.25*v[0];
vatom[i2][1] += 0.25*v[1];
vatom[i2][2] += 0.25*v[2];
vatom[i2][3] += 0.25*v[3];
vatom[i2][4] += 0.25*v[4];
vatom[i2][5] += 0.25*v[5];
}
if (newton_bond || i3 < nlocal) {
vatom[i3][0] += 0.25*v[0];
vatom[i3][1] += 0.25*v[1];
vatom[i3][2] += 0.25*v[2];
vatom[i3][3] += 0.25*v[3];
vatom[i3][4] += 0.25*v[4];
vatom[i3][5] += 0.25*v[5];
vatom[i3][0] += 0.25*v[0];
vatom[i3][1] += 0.25*v[1];
vatom[i3][2] += 0.25*v[2];
vatom[i3][3] += 0.25*v[3];
vatom[i3][4] += 0.25*v[4];
vatom[i3][5] += 0.25*v[5];
}
if (newton_bond || i4 < nlocal) {
vatom[i4][0] += 0.25*v[0];
vatom[i4][1] += 0.25*v[1];
vatom[i4][2] += 0.25*v[2];
vatom[i4][3] += 0.25*v[3];
vatom[i4][4] += 0.25*v[4];
vatom[i4][5] += 0.25*v[5];
vatom[i4][0] += 0.25*v[0];
vatom[i4][1] += 0.25*v[1];
vatom[i4][2] += 0.25*v[2];
vatom[i4][3] += 0.25*v[3];
vatom[i4][4] += 0.25*v[4];
vatom[i4][5] += 0.25*v[5];
}
}
}