void Setup(){
int i;
int LCount = 0;
FILE * fp;
fp = fopen("LJParas.dat", "r");
if (fp == NULL)
{
fprintf(stderr, "Can't open input file!\n");
exit(1);
}
Delta.x = Size.x / (Pts.x - 1.0);
Delta.y = Size.y / (Pts.y - 1.0);
Delta.z = Size.z / (Pts.z - 1.0);
// Beta = 1.0 / (Kb * Na * Temperature);
Beta = 1.0 / (Kb * Temperature);
AllocMem(ThermWaveLength, NumAtomType, real);
AllocMem(Atom, NumAtomType, struct PropertyAtom);
while (1){
if (feof (fp)) break;
fscanf(fp, "%lf %lf %lf %lf %lf\n", &(Atom[LCount].mass), &(Atom[LCount].charge), &(Atom[LCount].sigma), &(Atom[LCount].epslion), &(Atom[LCount].density));
if(AtomType==LJ)
Atom[LCount].miu = P2(Atom[LCount].sigma, Atom[LCount].epslion, Atom[LCount].density,"Chemical potential");
else if(AtomType==HS)
Atom[LCount].miu = P1(Atom[LCount].sigma, Atom[LCount].density);
++ LCount;
}
for(i=0;i<NumAtomType;i++){
// ThermWaveLength[i] = sqrt(Beta * Sqr(h) / (2.0 * M_PI * Atom[i].mass));
ThermWaveLength[i] = 1.0;
}
if(AtomType==LJ){
Radius = 0.5 * Atom[0].sigma * (1.0+0.2977*Temperature) / (1.0+0.33163*Temperature+0.0010477*Sqr(Temperature));
}
else if(AtomType==HS){
Radius = 0.5 * Atom[0].sigma;
}
AllocMem(Vext, VProd(Pts), real);
AllocMem(Density, VProd(Pts), real);
SetVext();
SetInitialDensity();
Set_FFT();
printf ("Setting the calculation is done\n ");
return;
}
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 EvalRdf ()
{
VecR dr, shift;
real deltaR, normFac, rr;
int j1, j2, k, m1, m2, ms1, ms2, n, rdfType, typeSum;
if (countRdf == 0) {
for (k = 0; k < 3; k ++) {
for (n = 0; n < sizeHistRdf; n ++) histRdf[k][n] = 0.;
}
}
deltaR = rangeRdf / sizeHistRdf;
for (m1 = 0; m1 < nMol - 1; m1 ++) {
for (m2 = m1 + 1; m2 < nMol; m2 ++) {
VSub (dr, mol[m1].r, mol[m2].r);
VZero (shift);
VShiftAll (dr);
VVAdd (dr, shift);
rr = VLenSq (dr);
if (rr < Sqr (rangeRdf)) {
ms1 = m1 * sitesMol;
ms2 = m2 * sitesMol;
for (j1 = 0; j1 < sitesMol; j1 ++) {
for (j2 = 0; j2 < sitesMol; j2 ++) {
typeSum = mSite[j1].typeRdf + mSite[j2].typeRdf;
if (typeSum >= 2) {
VSub (dr, site[ms1 + j1].r, site[ms2 + j2].r);
VVAdd (dr, shift);
rr = VLenSq (dr);
if (rr < Sqr (rangeRdf)) {
n = sqrt (rr) / deltaR;
if (typeSum == 2) rdfType = 0;
else if (typeSum == 3) rdfType = 1;
else rdfType = 2;
++ histRdf[rdfType][n];
}
}
}
}
}
}
}
++ countRdf;
if (countRdf == limitRdf) {
normFac = VProd (region) / (2. * M_PI * Cube (deltaR) *
Sqr (nMol) * countRdf);
for (k = 0; k < 3; k ++) {
for (n = 0; n < sizeHistRdf; n ++)
histRdf[k][n] *= normFac / Sqr (n - 0.5);
}
PrintRdf (stdout);
countRdf = 0;
}
}
void EvalRdf ()
{
VecR dr;
real deltaR, normFac, rr, sr1, sr2, ss;
int j1, j2, k, n;
if (countRdf == 0) {
for (k = 0; k < 3; k ++) {
for (n = 0; n < sizeHistRdf; n ++) histRdf[k][n] = 0.;
}
}
deltaR = rangeRdf / sizeHistRdf;
for (j1 = 0; j1 < nMol - 1; j1 ++) {
for (j2 = j1 + 1; j2 < nMol; j2 ++) {
VSub (dr, mol[j1].r, mol[j2].r);
VWrapAll (dr);
rr = VLenSq (dr);
if (rr < Sqr (rangeRdf)) {
ss = VDot (mol[j1].s, mol[j2].s);
sr1 = VDot (mol[j1].s, dr);
sr2 = VDot (mol[j2].s, dr);
n = sqrt (rr) / deltaR;
++ histRdf[0][n];
histRdf[1][n] += ss;
histRdf[2][n] += 3. * sr1 * sr2 / rr - ss;
}
}
}
++ countRdf;
if (countRdf == limitRdf) {
normFac = VProd (region) / (2. * M_PI * Cube (deltaR) *
Sqr (nMol) * countRdf);
for (k = 0; k < 3; k ++) {
for (n = 0; n < sizeHistRdf; n ++)
histRdf[k][n] *= normFac / Sqr (n - 0.5);
}
PrintRdf (stdout);
countRdf = 0;
}
}
