void mindist_trajectory(float* coords, float* box, int* groups1, int* groups2, int gn1, int gn2, int na, int nf, int pbc, float* dist) {
float mindist;
int a,b,g1,g2,n1,n2,g1atm,g2atm,f;
float coo1[3], coo2[3];
int nf3 = nf*3; // Precalculate 3 * nframes for the coordinate lookup macro
int groupprod = gn1*gn2;
// Iterate over all frames
for (f=0; f < nf; f++){
// Iterate over the two group sets
for (g1=0; g1 < gn1; g1++){
for (g2=0; g2 < gn2; g2++){
mindist = -1;
// Iterate over atoms in the two groups
for (a = 0; a < na; a++) {
g1atm = groups1[g1 * na + a];
if (g1atm == -1) break;
//get_coords(coords, g1atm, f, nf, coo1);
//const float* coo1 = &coords[g1atm*dim];
for (b=0; b < na; b++) {
g2atm = groups2[g2 * na + b];
if (g2atm == -1) break;
//get_coords(coords, g2atm, f, nf, coo2);
//const float* coo2 = &coords[g2atm*dim];
float d[3];
d[0] = coords[Xf(g1atm,f,nf,nf3)]-coords[Xf(g2atm,f,nf,nf3)];
d[1] = coords[Yf(g1atm,f,nf,nf3)]-coords[Yf(g2atm,f,nf,nf3)];
d[2] = coords[Zf(g1atm,f,nf,nf3)]-coords[Zf(g2atm,f,nf,nf3)];
if (pbc){
d[0] = d[0] - box[0] * round(d[0] / box[0]);
d[1] = d[1] - box[1] * round(d[1] / box[1]);
d[2] = d[2] - box[2] * round(d[2] / box[2]);
}
//printf("coor: %f %f %f / %f %f %f\n", coo1[0], coo1[1], coo1[2], coo2[0], coo2[1], coo2[2]);
float D = d[0]*d[0]+d[1]*d[1]+d[2]*d[2];
//printf("index: %d/%d dist: %f\n", g1atm, g2atm, sqrt(D));
if (D < mindist || mindist < 0) {
mindist = D;
}
}
}
//printf("%d %d %d %d: %f\n", g1, gn2, g2, g1*gn2+g2, sqrt(mindist));
dist[g1*gn2+g2+(f*groupprod)] = sqrt(mindist); // Add here the f
}
}
}
}
//helper: computes a facet horizontal and vertical extensions
void ComputeFacetExtensions(CCVector3& N, ccPolyline* facetContour, double& horizExt, double& vertExt)
{
//horizontal and vertical extensions
horizExt = vertExt = 0;
CCLib::GenericIndexedCloudPersist* vertCloud = facetContour->getAssociatedCloud();
if (vertCloud)
{
//oriRotMat.applyRotation(N); //DGM: oriRotMat is only for display!
//we assume that at this point the "up" direction is always (0,0,1)
CCVector3 Xf(1,0,0), Yf(0,1,0);
//we get the horizontal vector on the plane
CCVector3 D = CCVector3(0,0,1).cross(N);
if (D.norm2() > ZERO_TOLERANCE) //otherwise the facet is horizontal!
{
Yf = D;
Yf.normalize();
Xf = N.cross(Yf);
}
const CCVector3* G = CCLib::Neighbourhood(vertCloud).getGravityCenter();
ccBBox box;
for (unsigned i=0; i<vertCloud->size(); ++i)
{
const CCVector3 P = *(vertCloud->getPoint(i)) - *G;
CCVector3 p( P.dot(Xf), P.dot(Yf), 0 );
box.add(p);
}
vertExt = box.getDiagVec().x;
horizExt = box.getDiagVec().y;
}
}
Foam::tmp<Foam::volScalarField>
Foam::InterfaceCompositionModel<Thermo, OtherThermo>::dY
(
const word& speciesName,
const volScalarField& Tf
) const
{
return
Yf(speciesName, Tf)
- thermo_.composition().Y()
[
thermo_.composition().species()[speciesName]
];
}
void parcel::setRelaxationTimes
(
label celli,
scalar& tauMomentum,
scalarField& tauEvaporation,
scalar& tauHeatTransfer,
scalarField& tauBoiling,
const spray& sDB,
const scalar rho,
const vector& Up,
const scalar temperature,
const scalar pressure,
const scalarField& Yfg,
const scalarField& m0,
const scalar dt
)
{
const liquidMixture& fuels = sDB.fuels();
scalar mCell = rho*sDB.mesh().V()[cell()];
scalarField mfg(Yfg*mCell);
label Ns = sDB.composition().Y().size();
label Nf = fuels.components().size();
// Tf is based on the 1/3 rule
scalar Tf = T() + (temperature - T())/3.0;
// calculate mixture properties
scalar W = 0.0;
scalar kMixture = 0.0;
scalar cpMixture = 0.0;
scalar muf = 0.0;
for(label i=0; i<Ns; i++)
{
scalar Y = sDB.composition().Y()[i][celli];
W += Y/sDB.gasProperties()[i].W();
// Using mass-fractions to average...
kMixture += Y*sDB.gasProperties()[i].kappa(Tf);
cpMixture += Y*sDB.gasProperties()[i].Cp(Tf);
muf += Y*sDB.gasProperties()[i].mu(Tf);
}
W = 1.0/W;
scalarField Xf(Nf, 0.0);
scalarField Yf(Nf, 0.0);
scalarField psat(Nf, 0.0);
scalarField msat(Nf, 0.0);
for(label i=0; i<Nf; i++)
{
label j = sDB.liquidToGasIndex()[i];
scalar Y = sDB.composition().Y()[j][celli];
scalar Wi = sDB.gasProperties()[j].W();
Yf[i] = Y;
Xf[i] = Y*W/Wi;
psat[i] = fuels.properties()[i].pv(pressure, temperature);
msat[i] = min(1.0, psat[i]/pressure)*Wi/W;
}
scalar nuf = muf/rho;
scalar liquidDensity = fuels.rho(pressure, T(), X());
scalar liquidcL = fuels.cp(pressure, T(), X());
scalar heatOfVapour = fuels.hl(pressure, T(), X());
// calculate the partial rho of the fuel vapour
// alternative is to use the mass fraction
// however, if rhoFuelVap is small (zero)
// d(mass)/dt = 0 => no evaporation... hmmm... is that good? NO!
// Assume equilibrium at drop-surface => pressure @ surface
// = vapour pressure to calculate fuel-vapour density @ surface
scalar pressureAtSurface = fuels.pv(pressure, T(), X());
scalar rhoFuelVap = pressureAtSurface*fuels.W(X())/(specie::RR*Tf);
scalarField Xs(sDB.fuels().Xs(pressure, temperature, T(), Xf, X()));
scalarField Ys(Nf, 0.0);
scalar Wliq = 0.0;
for(label i=0; i<Nf; i++)
{
label j = sDB.liquidToGasIndex()[i];
scalar Wi = sDB.gasProperties()[j].W();
Wliq += Xs[i]*Wi;
}
for(label i=0; i<Nf; i++)
{
label j = sDB.liquidToGasIndex()[i];
scalar Wi = sDB.gasProperties()[j].W();
Ys[i] = Xs[i]*Wi/Wliq;
}
scalar Reynolds = Re(Up, nuf);
scalar Prandtl = Pr(cpMixture, muf, kMixture);
// calculate the characteritic times
if(liquidCore_> 0.5)
{
// no drag for parcels in the liquid core..
tauMomentum = GREAT;
}
else
{
tauMomentum = sDB.drag().relaxationTime
(
Urel(Up),
d(),
rho,
liquidDensity,
nuf,
dev()
);
}
// store the relaxationTime since it is needed in some breakup models.
tMom_ = tauMomentum;
tauHeatTransfer = sDB.heatTransfer().relaxationTime
(
liquidDensity,
d(),
liquidcL,
kMixture,
Reynolds,
Prandtl
);
// evaporation-properties are evaluated at averaged temperature
// set the boiling conditions true if pressure @ surface is 99.9%
// of the pressure
// this is mainly to put a limit on the evaporation time,
// since tauEvaporation is very very small close to the boiling point.
for(label i=0; i<Nf; i++)
{
scalar Td = min(T(), 0.999*fuels.properties()[i].Tc());
bool boiling = fuels.properties()[i].pv(pressure, Td) >= 0.999*pressure;
scalar Di = fuels.properties()[i].D(pressure, Td);
scalar Schmidt = Sc(nuf, Di);
scalar partialPressure = Xf[i]*pressure;
// saturated vapour
if(partialPressure > psat[i])
{
tauEvaporation[i] = GREAT;
}
// not saturated vapour
else
{
if (!boiling)
{
// for saturation evaporation, only use 99.99% for numerical robustness
scalar dm = max(SMALL, 0.9999*msat[i] - mfg[i]);
tauEvaporation[i] = sDB.evaporation().relaxationTime
(
d(),
fuels.properties()[i].rho(pressure, Td),
rhoFuelVap,
Di,
Reynolds,
Schmidt,
Xs[i],
Xf[i],
m0[i],
dm,
dt
);
}
else
{
scalar Nusselt =
sDB.heatTransfer().Nu(Reynolds, Prandtl);
// calculating the boiling temperature of the liquid at ambient pressure
scalar tBoilingSurface = Td;
label Niter = 0;
scalar deltaT = 10.0;
scalar dp0 = fuels.properties()[i].pv(pressure, tBoilingSurface) - pressure;
while ((Niter < 200) && (mag(deltaT) > 1.0e-3))
{
Niter++;
scalar pBoil = fuels.properties()[i].pv(pressure, tBoilingSurface);
scalar dp = pBoil - pressure;
if ( (dp > 0.0) && (dp0 > 0.0) )
{
tBoilingSurface -= deltaT;
}
else
{
if ( (dp < 0.0) && (dp0 < 0.0) )
{
tBoilingSurface += deltaT;
}
else
{
deltaT *= 0.5;
if ( (dp > 0.0) && (dp0 < 0.0) )
{
tBoilingSurface -= deltaT;
}
else
{
tBoilingSurface += deltaT;
}
}
}
dp0 = dp;
}
scalar vapourSurfaceEnthalpy = 0.0;
scalar vapourFarEnthalpy = 0.0;
for(label k = 0; k < sDB.gasProperties().size(); k++)
{
vapourSurfaceEnthalpy += sDB.composition().Y()[k][celli]*sDB.gasProperties()[k].H(tBoilingSurface);
vapourFarEnthalpy += sDB.composition().Y()[k][celli]*sDB.gasProperties()[k].H(temperature);
}
scalar kLiquid = fuels.properties()[i].K(pressure, 0.5*(tBoilingSurface+T()));
tauBoiling[i] = sDB.evaporation().boilingTime
(
fuels.properties()[i].rho(pressure, Td),
fuels.properties()[i].cp(pressure, Td),
heatOfVapour,
kMixture,
Nusselt,
temperature - T(),
d(),
liquidCore(),
sDB.runTime().value() - ct(),
Td,
tBoilingSurface,
vapourSurfaceEnthalpy,
vapourFarEnthalpy,
cpMixture,
temperature,
kLiquid
);
}
}
}
}
