void SetParams ()
{
sitesMol = 4;
VSCopy (region, 1. / pow (density, 1./3.), initUcell);
nMol = VProd (initUcell);
velMag = sqrt (NDIM * (1. - 1. / nMol) * temperature);
}
void SetParams ()
{
rCut = pow (2., 1./6.);
VSCopy (region, 1. / sqrt (density), initUcell);
nMol = VProd (initUcell);
velMag = sqrt (NDIM * (1. - 1. / nMol) * temperature);
}
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 LeapfrogStep (int part)
{
RMat mc, mt;
VecR t;
int n;
if (part == 1) {
DO_MOL {
VVSAdd (mol[n].wv, 0.5 * deltaT, mol[n].wa);
VVSAdd (mol[n].rv, 0.5 * deltaT, mol[n].ra);
}
DO_MOL {
VSCopy (t, 0.5 * deltaT, mol[n].wv);
BuildStepRmatT (&mc, &t);
MulMat (mt.u, mc.u, mol[n].rMatT.u, 3);
mol[n].rMatT = mt;
}
DO_MOL VVSAdd (mol[n].r, deltaT, mol[n].rv);
} else {
