void EvalSinCos ()
{
VecR t, tt, u, w;
int j, n;
VSetAll (t, 2. * M_PI);
VDiv (t, t, region);
DO_MOL {
VMul (tt, t, mol[n].r);
VSetAll (tCos[0][n], 1.);
VSetAll (tSin[0][n], 0.);
VSet (tCos[1][n], cos (tt.x), cos (tt.y), cos (tt.z));
VSet (tSin[1][n], sin (tt.x), sin (tt.y), sin (tt.z));
VSCopy (u, 2., tCos[1][n]);
VMul (tCos[2][n], u, tCos[1][n]);
VMul (tSin[2][n], u, tSin[1][n]);
VSetAll (tt, 1.);
VVSub (tCos[2][n], tt);
for (j = 3; j <= fSpaceLimit; j ++) {
VMul (w, u, tCos[j - 1][n]);
VSub (tCos[j][n], w, tCos[j - 2][n]);
VMul (w, u, tSin[j - 1][n]);
VSub (tSin[j][n], w, tSin[j - 2][n]);
}
}
}
void ComputeForcesDipoleF ()
{
VecR vc, vn, vs;
real fMult, gr, gs, gu, pc, ps, sumC, sumS, t, w;
int n, nvv, nx, ny, nz;
gu = 2. * M_PI * dipoleInt / Cube (region.x);
gr = 4. * M_PI * gu / region.x;
gs = 2. * gu;
EvalSinCos ();
w = Sqr (M_PI / (region.x * alpha));
for (nz = 0; nz <= fSpaceLimit; nz ++) {
for (ny = - fSpaceLimit; ny <= fSpaceLimit; ny ++) {
for (nx = - fSpaceLimit; nx <= fSpaceLimit; nx ++) {
VSet (vn, nx, ny, nz);
nvv = VLenSq (vn);
if (nvv == 0 || nvv > Sqr (fSpaceLimit)) continue;
fMult = 2. * exp (- w * nvv) / nvv;
if (nz == 0) fMult *= 0.5;
sumC = sumS = 0.;
DO_MOL {
VSet (vc, tCos[abs (nx)][n].x, tCos[abs (ny)][n].y,
tCos[nz][n].z);
VSet (vs, tSin[abs (nx)][n].x, tSin[abs (ny)][n].y,
tSin[nz][n].z);
if (nx < 0) vs.x = - vs.x;
if (ny < 0) vs.y = - vs.y;
pc = vc.x * vc.y * vc.z - vc.x * vs.y * vs.z -
vs.x * vc.y * vs.z - vs.x * vs.y * vc.z;
ps = vs.x * vc.y * vc.z + vc.x * vs.y * vc.z +
vc.x * vc.y * vs.z - vs.x * vs.y * vs.z;
sumC += VDot (vn, mol[n].s) * pc;
sumS += VDot (vn, mol[n].s) * ps;
}
DO_MOL {
VSet (vc, tCos[abs (nx)][n].x, tCos[abs (ny)][n].y,
tCos[nz][n].z);
VSet (vs, tSin[abs (nx)][n].x, tSin[abs (ny)][n].y,
tSin[nz][n].z);
if (nx < 0) vs.x = - vs.x;
if (ny < 0) vs.y = - vs.y;
pc = vc.x * vc.y * vc.z - vc.x * vs.y * vs.z -
vs.x * vc.y * vs.z - vs.x * vs.y * vc.z;
ps = vs.x * vc.y * vc.z + vc.x * vs.y * vc.z +
vc.x * vc.y * vs.z - vs.x * vs.y * vs.z;
t = gr * fMult * VDot (vn, mol[n].s) *
(sumC * ps - sumS * pc);
VVSAdd (mol[n].ra, t, vn);
t = gs * fMult * (sumC * pc + sumS * ps);
VVSAdd (mol[n].sa, - t, vn);
}
uSum += gu * fMult * (Sqr (sumC) + Sqr (sumS));
}
}
}
}
void InitCoords ()
{
VecR c, gap;
int j, n, nx, ny, nz;
VDiv (gap, region, initUcell);
n = 0;
for (nz = 0; nz < initUcell.z; nz ++) {
for (ny = 0; ny < initUcell.y; ny ++) {
for (nx = 0; nx < initUcell.x; nx ++) {
VSet (c, nx + 0.25, ny + 0.25, nz + 0.25);
VMul (c, c, gap);
VVSAdd (c, -0.5, region);
for (j = 0; j < 4; j ++) {
mol[n].r = c;
if (j != 3) {
if (j != 0) mol[n].r.x += 0.5 * gap.x;
if (j != 1) mol[n].r.y += 0.5 * gap.y;
if (j != 2) mol[n].r.z += 0.5 * gap.z;
}
++ n;
}
}
}
}
}
void ComputeAngVel (int n, VecR *w)
{
Quat qt, qvt;
qvt = mol[n].qv;
qvt.u4 *= -1.;
QMul (qt, qvt, mol[n].q);
QScale (qt, 2.);
VSet (*w, qt.u1, qt.u2, qt.u3);
}
void InitAngVels ()
{
real ang, angvFac;
int n;
angvFac = velMag / sqrt (1.5 * mInert);
DO_MOL {
ang = 2. * M_PI * RandR ();
VSet (mol[n].sv, cos (ang), sin (ang), 0.);
VScale (mol[n].sv, angvFac);
}
}
void DefineMol ()
{
int j;
for (j = 0; j < sitesMol; j ++) VZero (mSite[j].r);
mSite[0].r.z = -0.0206;
mSite[1].r.z = 0.0274;
mSite[2].r.y = 0.240;
mSite[2].r.z = 0.165;
mSite[3].r.y = - mSite[2].r.y;
mSite[3].r.z = mSite[2].r.z;
VSet (mInert, 0.00980, 0.00340, 0.00640);
bCon = 183.5;
mSite[0].typeF = 1;
mSite[1].typeF = 2;
mSite[2].typeF = 3;
mSite[3].typeF = 3;
}
void InitCoords ()
{
VecR c, gap;
int n, nx, ny, nz;
VDiv (gap, region, initUcell);
n = 0;
for (nz = 0; nz < initUcell.z; nz ++) {
for (ny = 0; ny < initUcell.y; ny ++) {
for (nx = 0; nx < initUcell.x; nx ++) {
VSet (c, nx + 0.5, ny + 0.5, nz + 0.5);
VMul (c, c, gap);
VVSAdd (c, -0.5, region);
mol[n].r = c;
++ n;
}
}
}
}
