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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@368 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:50:47 +00:00
parent 4891e4561c
commit 75181aa0e6
5 changed files with 120 additions and 77 deletions
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31
src/KSPACE/pppm_tip4p.cpp
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@ -45,9 +45,6 @@ void PPPMTIP4P::particle_map()
int *type = atom->type;
double **x = atom->x;
int nlocal = atom->nlocal;
double boxxlo = domain->boxxlo;
double boxylo = domain->boxylo;
double boxzlo = domain->boxzlo;
int flag = 0;
for (int i = 0; i < nlocal; i++) {
@ -60,9 +57,9 @@ void PPPMTIP4P::particle_map()
// current particle coord can be outside global and local box
// add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
nx = static_cast<int> ((xi[0]-boxxlo)*delxinv+shift) - OFFSET;
ny = static_cast<int> ((xi[1]-boxylo)*delyinv+shift) - OFFSET;
nz = static_cast<int> ((xi[2]-boxzlo)*delzinv+shift) - OFFSET;
nx = static_cast<int> ((xi[0]-boxlo[0])*delxinv+shift) - OFFSET;
ny = static_cast<int> ((xi[1]-boxlo[1])*delyinv+shift) - OFFSET;
nz = static_cast<int> ((xi[2]-boxlo[2])*delzinv+shift) - OFFSET;
part2grid[i][0] = nx;
part2grid[i][1] = ny;
@ -107,9 +104,6 @@ void PPPMTIP4P::make_rho()
double *q = atom->q;
double **x = atom->x;
int nlocal = atom->nlocal;
double boxxlo = domain->boxxlo;
double boxylo = domain->boxylo;
double boxzlo = domain->boxzlo;
for (int i = 0; i < nlocal; i++) {
if (type[i] == typeO) {
@ -120,9 +114,9 @@ void PPPMTIP4P::make_rho()
nx = part2grid[i][0];
ny = part2grid[i][1];
nz = part2grid[i][2];
dx = nx+shiftone - (xi[0]-boxxlo)*delxinv;
dy = ny+shiftone - (xi[1]-boxylo)*delyinv;
dz = nz+shiftone - (xi[2]-boxzlo)*delzinv;
dx = nx+shiftone - (xi[0]-boxlo[0])*delxinv;
dy = ny+shiftone - (xi[1]-boxlo[1])*delyinv;
dz = nz+shiftone - (xi[2]-boxlo[2])*delzinv;
compute_rho1d(dx,dy,dz);
@ -167,9 +161,6 @@ void PPPMTIP4P::fieldforce()
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double boxxlo = domain->boxxlo;
double boxylo = domain->boxylo;
double boxzlo = domain->boxzlo;
for (i = 0; i < nlocal; i++) {
if (type[i] == typeO) {
@ -180,9 +171,9 @@ void PPPMTIP4P::fieldforce()
nx = part2grid[i][0];
ny = part2grid[i][1];
nz = part2grid[i][2];
dx = nx+shiftone - (xi[0]-boxxlo)*delxinv;
dy = ny+shiftone - (xi[1]-boxylo)*delyinv;
dz = nz+shiftone - (xi[2]-boxzlo)*delzinv;
dx = nx+shiftone - (xi[0]-boxlo[0])*delxinv;
dy = ny+shiftone - (xi[1]-boxlo[1])*delyinv;
dz = nz+shiftone - (xi[2]-boxlo[2])*delzinv;
compute_rho1d(dx,dy,dz);
@ -251,12 +242,12 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
double delx1 = x[iH1][0] - x[i][0];
double dely1 = x[iH1][1] - x[i][1];
double delz1 = x[iH1][2] - x[i][2];
domain->minimum_image(&delx1,&dely1,&delz1);
domain->minimum_image(delx1,dely1,delz1);
double delx2 = x[iH2][0] - x[i][0];
double dely2 = x[iH2][1] - x[i][1];
double delz2 = x[iH2][2] - x[i][2];
domain->minimum_image(&delx2,&dely2,&delz2);
domain->minimum_image(delx2,dely2,delz2);
xM[0] = x[i][0] + alpha * (delx1 + delx2);
xM[1] = x[i][1] + alpha * (dely1 + dely2);