double run_soft_sphere(double reduced_density, double temp) {
Functional f = SoftFluid(sigma, 1, 0);
const double mu = find_chemical_potential(OfEffectivePotential(f), temp, reduced_density*pow(2,-5.0/2.0));
printf("mu is %g for reduced_density = %g at temperature %g\n", mu, reduced_density, temp);
//printf("Filling fraction is %g with functional %s at temperature %g\n", reduced_density, teff);
//fflush(stdout);
temperature = temp;
//if (kT == 0) kT = ;1
Lattice lat(Cartesian(xmax,0,0), Cartesian(0,ymax,0), Cartesian(0,0,zmax));
GridDescription gd(lat, dx);
Grid softspherepotential(gd);
softspherepotential.Set(soft_sphere_potential);
f = SoftFluid(sigma, 1, mu); // compute approximate energy with chemical potential mu
const double approx_energy = f(temperature, reduced_density*pow(2,-5.0/2.0))*xmax*ymax*zmax;
const double precision = fabs(approx_energy*1e-9);
f = OfEffectivePotential(SoftFluid(sigma, 1, mu) + ExternalPotential(softspherepotential));
static Grid *potential = 0;
potential = new Grid(gd);
*potential = softspherepotential - temperature*log(reduced_density*pow(2,-5.0/2.0)/(1.0*radius*radius*radius))*VectorXd::Ones(gd.NxNyNz); // Bad starting guess
printf("\tMinimizing to %g absolute precision from %g from %g...\n", precision, approx_energy, temperature);
fflush(stdout);
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, temperature,
potential,
QuadraticLineMinimizer));
took("Setting up the variables");
for (int i=0; min.improve_energy(true) && i<100; i++) {
}
took("Doing the minimization");
min.print_info();
Grid density(gd, EffectivePotentialToDensity()(temperature, gd, *potential));
//printf("# per area is %g at filling fraction %g\n", density.sum()*gd.dvolume/dw/dw, reduced_density);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/fuzzy-fmt/figs/radial-wca-%06.4f-%04.2f.dat", temp, reduced_density);
z_plot(plotname, Grid(gd, pow(2,5.0/2.0)*density));
free(plotname);
{
//double peak = peak_memory()/1024.0/1024;
//double current = current_memory()/1024.0/1024;
//printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
took("Plotting stuff");
printf("density %g gives ff %g for reduced_density = %g and T = %g\n", density(0,0,gd.Nz/2),
density(0,0,gd.Nz/2)*4*M_PI/3, reduced_density, temp);
return density(0, 0, gd.Nz/2)*4*M_PI/3; // return bulk filling fraction
}
int main(int, char **) {
FILE *o = fopen("paper/figs/constrained-water.dat", "w");
Functional f = OfEffectivePotential(SaftFluidSlow(water_prop.lengthscale,
water_prop.epsilonAB, water_prop.kappaAB,
water_prop.epsilon_dispersion,
water_prop.lambda_dispersion, water_prop.length_scaling, 0));
double mu_satp = find_chemical_potential(f, water_prop.kT,
water_prop.liquid_density);
Lattice lat(Cartesian(width,0,0), Cartesian(0,width,0), Cartesian(0,0,zmax));
GridDescription gd(lat, 0.1);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinwall);
f = constrain(constraint,
OfEffectivePotential(SaftFluidSlow(water_prop.lengthscale,
water_prop.epsilonAB, water_prop.kappaAB,
water_prop.epsilon_dispersion,
water_prop.lambda_dispersion, water_prop.length_scaling, mu_satp)));
Minimizer min = Precision(0, PreconditionedConjugateGradient(f, gd, water_prop.kT, &potential,
QuadraticLineMinimizer));
potential = water_prop.liquid_density*constraint
+ water_prop.vapor_density*VectorXd::Ones(gd.NxNyNz);
//potential = water_prop.liquid_density*VectorXd::Ones(gd.NxNyNz);
potential = -water_prop.kT*potential.cwise().log();
const int numiters = 50;
for (int i=0;i<numiters && min.improve_energy(true);i++) {
fflush(stdout);
Grid density(gd, EffectivePotentialToDensity()(water_prop.kT, gd, potential));
density.epsNative1d("paper/figs/1d-constrained-plot.eps",
Cartesian(0,0,0), Cartesian(0,0,zmax),
water_prop.liquid_density, 1, "Y axis: , x axis: ");
}
min.print_info();
double energy = min.energy()/width/width;
printf("Energy is %.15g\n", energy);
double N = 0;
{
Grid density(gd, EffectivePotentialToDensity()(water_prop.kT, gd, potential));
for (int i=0;i<gd.NxNyNz;i++) N += density[i]*gd.dvolume;
}
N = N/width/width;
printf("N is %.15g\n", N);
Grid density(gd, EffectivePotentialToDensity()(water_prop.kT, gd, potential));
density.epsNative1d("paper/figs/1d-constrained-plot.eps", Cartesian(0,0,0), Cartesian(0,0,zmax), water_prop.liquid_density, 1, "Y axis: , x axis: ");
//potential.epsNative1d("hard-wall-potential.eps", Cartesian(0,0,0), Cartesian(0,0,zmax), 1, 1);
fclose(o);
}
void CSysSettingDialog::WriteFile( )
{
QString strGroup = "CommonSet";
pSettings->beginGroup( strGroup );
pSettings->setValue( "FeeCalculateSet", ui->rdxCostSelfDef->isChecked( ) );
pSettings->setValue( "WorkMode", ui->rdxWorkMaster->isChecked( ) );
pSettings->setValue( "MonthlyWakeup", ui->spMonthlyDay->value( ) );
pSettings->setValue( "SaveWakeup", ui->spValueSurplus->value( ) );
pSettings->setValue( "EnterComfirm/Monhtly", ui->chxEntranceMonth->isChecked( ) );
pSettings->setValue( "EnterComfirm/Save", ui->chxEntranceValue->isChecked( ) );
pSettings->setValue( "EnterComfirm/Time", ui->chxEntranceTime->isChecked( ) );
pSettings->setValue( "LeaveComfirm/Monhtly", ui->chxLeaveMonth->isChecked( ) );
pSettings->setValue( "LeaveComfirm/Save", ui->chxLeaveValue->isChecked( ) );
pSettings->setValue( "LeaveComfirm/Time", ui->chxLeaveTime->isChecked( ) );
pSettings->setValue( "MonthlyWorkMode", ui->chxMonthlyMode->isChecked( ) );
pSettings->setValue( "ForceOpenGate", ui->chxForceOpenGate->isChecked( ) );
pSettings->setValue( "CardConfirm", ui->chkConfirm->isChecked( ) );
pSettings->endGroup( );
strGroup = "TimeLimit";
pSettings->beginGroup( strGroup );
pSettings->setValue( "Expiration", ui->dateValid->date( ).toString( "yyyy-MM-dd" ) );
pSettings->endGroup( );
strGroup = "VideoMode";
pSettings->beginGroup( strGroup );
int nWay = 2;
VideoMode( nWay, true );
pSettings->setValue( "Way", nWay );
pSettings->setValue( "Resolution", ui->lsResolution->currentRow( ) );
pSettings->endGroup( );
strGroup = "CarLicence";
pSettings->beginGroup( strGroup );
pSettings->setValue( "AutoRecognize", ui->chxStartAuto->isChecked( ) );
pSettings->setValue( "Blacklist", ui->chxStartBlacklist->isChecked( ) );
int nPrecision = 0;
Precision( nPrecision, true );
pSettings->setValue( "Precision", nPrecision );
pSettings->endGroup( );
strGroup = "SpecialSet";
pSettings->beginGroup( strGroup );
pSettings->setValue( "Space/Monthly", ui->chxSpaceMonth->isChecked( ) );
pSettings->setValue( "Space/Save", ui->chxSpaceValue->isChecked( ) );
pSettings->setValue( "CC/Enter", ui->chxCCEnter->isChecked( ) );
pSettings->setValue( "CC/EnterAddr", ui->spCCEnterAddr->value( ) );
pSettings->setValue( "CC/Leave", ui->chxCCLeave->isChecked( ) );
pSettings->setValue( "CC/LeaveAddr", ui->spCCLeaveAddr->value( ) );
pSettings->setValue( "SyncOffline", ui->chxDataSync->isChecked( ) );
pSettings->setValue( "SaveFee", ui->chxValueCharging->isChecked( ) );
pSettings->endGroup( );
pSettings->sync( );
}
DBDataHeader::DBDataHeader() {
ByteOrderVAR = 1;
Type(DBFault);
MajorVAR = 2;
MinorVAR = 1;
Projection(0);
Precision(0);
SpatialUnit(0);
ValueUnit(0);
MinScale(3);
MaxScale(7);
}
double run_walls(double reduced_density, const char *name, Functional fhs, double teff) {
double kT = teff;
if (kT == 0) kT = 1;
Functional f = OfEffectivePotential(fhs);
const double zmax = width + 2*spacing;
Lattice lat(Cartesian(dw,0,0), Cartesian(0,dw,0), Cartesian(0,0,zmax));
GridDescription gd(lat, dx);
Grid constraint(gd);
constraint.Set(notinwall);
f = constrain(constraint, f);
Grid potential(gd);
potential = pow(2,-5.0/2.0)*(reduced_density*constraint + 1e-4*reduced_density*VectorXd::Ones(gd.NxNyNz));
potential = -kT*potential.cwise().log();
const double approx_energy = fhs(kT, reduced_density*pow(2,-5.0/2.0))*dw*dw*width;
const double precision = fabs(approx_energy*1e-11);
printf("\tMinimizing to %g absolute precision from %g from %g...\n", precision, approx_energy, kT);
fflush(stdout);
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, kT,
&potential,
QuadraticLineMinimizer));
took("Setting up the variables");
if (strcmp(name, "hard") != 0 && false) {
printf("For now, SoftFluid doesn't work properly, so we're skipping the\n");
printf("minimization at temperature %g.\n", teff);
} else {
for (int i=0;min.improve_energy(false) && i<100;i++) {
}
}
took("Doing the minimization");
min.print_info();
Grid density(gd, EffectivePotentialToDensity()(kT, gd, potential));
//printf("# per area is %g at filling fraction %g\n", density.sum()*gd.dvolume/dw/dw, eta);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/fuzzy-fmt/figs/walls%s-%06.4f-%04.2f.dat", name, teff, reduced_density);
z_plot(plotname, Grid(gd, density*pow(2,5.0/2.0)));
free(plotname);
took("Plotting stuff");
printf("density %g gives ff %g for reduced density = %g and T = %g\n", density(0,0,gd.Nz/2),
density(0,0,gd.Nz/2)*4*M_PI/3, reduced_density, teff);
return density(0, 0, gd.Nz/2)*4*M_PI/3; // return bulk filling fraction
}
DBDataHeader::DBDataHeader(const DBDataHeader &header) {
ByteOrderVAR = 1;
Type(header.Type());
MajorVAR = 2;
MinorVAR = 1;
Projection(header.Projection());
Precision(header.Precision());
SpatialUnit(header.SpatialUnit());
ValueUnit(header.ValueUnit());
MinScale(header.MinScale());
MaxScale(header.MaxScale());
ExtentVAR = header.Extent();
}
DBRegion DBObjData::Extent(DBObjRecord *record) {
DBRegion extent;
DBCoordinate coord;
DBFloat delta;
DBObjTable *items;
DBObjTableField *field;
if (record == (DBObjRecord *) NULL) return (Extent());
switch (Type()) {
case DBTypeVectorPoint:
delta = pow((double) 10.0, (double) Precision());
items = TablesPTR->Item(DBrNItems);
field = items->Field(DBrNCoord);
coord = field->Coordinate(record);
extent.Expand(coord + delta);
extent.Expand(coord - delta);
return (extent);
case DBTypeVectorLine:
case DBTypeVectorPolygon:
items = TablesPTR->Item(DBrNItems);
field = items->Field(DBrNRegion);
return (field->Region(record));
case DBTypeGridDiscrete:
case DBTypeGridContinuous:
return (Extent());
case DBTypeNetwork: {
DBInt cellID, cellNum;
DBObjRecord *cellRec;
DBNetworkIF *netIF = new DBNetworkIF(this);
cellRec = netIF->MouthCell(record);
cellNum = netIF->CellBasinCells(cellRec) + cellRec->RowID();
for (cellID = cellRec->RowID(); cellID < cellNum; ++cellID) {
cellRec = netIF->Cell(cellID);
extent.Expand(netIF->Center(cellRec) + (netIF->CellSize() / 2.0));
extent.Expand(netIF->Center(cellRec) - (netIF->CellSize() / 2.0));
}
delete netIF;
}
return (extent);
case DBTypeTable:
default:
return (extent);
}
}
void CSysSettingDialog::ReadFile( )
{
if ( !QFile::exists( pSettings->fileName( ) ) ) {
return;
}
QString strGroup = "CommonSet";
pSettings->beginGroup( strGroup );
bool bDll = pSettings->value( "FeeCalculateSet", false ).toBool( );
ui->rdxCostSelfDef->setChecked( bDll );
ui->rdxCostDll->setChecked( !bDll );
bool bMode = pSettings->value( "WorkMode", false ).toBool( );
ui->rdxWorkMaster->setChecked( bMode );
ui->rdxWorkSlave->setChecked( !bMode );
ui->spMonthlyDay->setValue( pSettings->value( "MonthlyWakeup", 0 ).toInt( ) );
ui->spValueSurplus->setValue( pSettings->value( "SaveWakeup", 0 ).toInt( ) );
ui->chxEntranceMonth->setChecked( pSettings->value( "EnterComfirm/Monhtly", false ).toBool( ) );
ui->chxEntranceValue->setChecked( pSettings->value( "EnterComfirm/Save", false ).toBool( ) );
ui->chxEntranceTime->setChecked( pSettings->value( "EnterComfirm/Time", false ).toBool( ) );
ui->chxLeaveMonth->setChecked( pSettings->value( "LeaveComfirm/Monhtly", false ).toBool( ) );
ui->chxLeaveValue->setChecked( pSettings->value( "LeaveComfirm/Save", false ).toBool( ) );
ui->chxLeaveTime->setChecked( pSettings->value( "LeaveComfirm/Time", false ).toBool( ) );
ui->chxMonthlyMode->setChecked( pSettings->value( "MonthlyWorkMode", false ).toBool( ) );
ui->chxForceOpenGate->setChecked( pSettings->value( "ForceOpenGate", false ).toBool( ) );
ui->chkConfirm->setChecked( pSettings->value( "CardConfirm", false ).toBool( ) );
pSettings->endGroup( );
strGroup = "TimeLimit";
pSettings->beginGroup( strGroup );
//ui->dateValid->setDate( pSettings->value( "Expiration", QDate::currentDate( ) ).toDate( ) );
QDate dtDate;
CCheckThread::GetInstance( NULL ).GetEndDate( dtDate );
ui->dateValid->setDate( dtDate );
pSettings->endGroup( );
strGroup = "VideoMode";
pSettings->beginGroup( strGroup );
int nWay = 2;
nWay = pSettings->value( "Way", 2 ).toInt( );
VideoMode( nWay, false );
ui->lsResolution->setCurrentRow( pSettings->value( "Resolution", 0 ).toInt( ) );
pSettings->endGroup( );
strGroup = "CarLicence";
pSettings->beginGroup( strGroup );
ui->chxStartAuto->setChecked( pSettings->value( "AutoRecognize", false ).toBool( ) );
ui->chxStartBlacklist->setChecked( pSettings->value( "Blacklist", false ).toBool( ) );
int nPrecision = 0;
nPrecision = pSettings->value( "Precision", 0 ).toInt( );
Precision( nPrecision, false );
pSettings->endGroup( );
strGroup = "SpecialSet";
pSettings->beginGroup( strGroup );
ui->chxSpaceMonth->setChecked( pSettings->value( "Space/Monthly", false ).toBool( ) );
ui->chxSpaceValue->setChecked( pSettings->value( "Space/Save", false ).toBool( ) );
ui->chxCCEnter->setChecked( pSettings->value( "CC/Enter", false ).toBool( ) );
ui->spCCEnterAddr->setValue( pSettings->value( "CC/EnterAddr", 1 ).toInt( ) );
ui->chxCCLeave->setChecked( pSettings->value( "CC/Leave", false ).toBool( ) );
ui->spCCLeaveAddr->setValue( pSettings->value( "CC/LeaveAddr", 1 ).toInt( ) );
ui->chxDataSync->setChecked( pSettings->value( "SyncOffline", false ).toBool( ) );
ui->chxValueCharging->setChecked( pSettings->value( "SaveFee", false ).toBool( ) );
pSettings->endGroup( );
}
int main(int, char **) {
FILE *o = fopen("papers/hughes-saft/figs/single-rod-in-water-low-res.dat", "w");
Functional f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, 0));
double n_1atm = pressure_to_density(f, hughes_water_prop.kT, atmospheric_pressure,
0.001, 0.01);
double mu_satp = find_chemical_potential(f, hughes_water_prop.kT, n_1atm);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu_satp));
const double EperVolume = f(hughes_water_prop.kT, -hughes_water_prop.kT*log(n_1atm));
for (cavitysize=1.0*nm; cavitysize<=1.1*nm; cavitysize += 0.5*nm) {
Lattice lat(Cartesian(width,0,0), Cartesian(0,ymax,0), Cartesian(0,0,zmax));
GridDescription gd(lat, 0.5);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinwall);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu_satp));
f = constrain(constraint, f);
// constraint.epsNativeSlice("papers/hughes-saft/figs/single-rod-in-water-constraint.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
//printf("Constraint has become a graph!\n");
potential = hughes_water_prop.liquid_density*constraint
+ 1000*hughes_water_prop.vapor_density*VectorXd::Ones(gd.NxNyNz);
//potential = hughes_water_prop.liquid_density*VectorXd::Ones(gd.NxNyNz);
potential = -hughes_water_prop.kT*potential.cwise().log();
Minimizer min = Precision(1e-11, PreconditionedConjugateGradient(f, gd, hughes_water_prop.kT,
&potential,
QuadraticLineMinimizer));
//printf("\nDiameter of rod = %g bohr (%g nm)\n", cavitysize, cavitysize/nm);
const int numiters = 50;
for (int i=0;i<numiters && min.improve_energy(false);i++) {
fflush(stdout);
//Grid density(gd, EffectivePotentialToDensity()(hughes_water_prop.kT, gd, potential));
//density.epsNativeSlice("papers/hughes-saft/figs/single-rod-in-water.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
// sleep(3);
}
const double EperCell = EperVolume*(zmax*ymax - 0.25*M_PI*cavitysize*cavitysize)*width;
//printf("The bulk energy per cell should be %g\n", EperCell);
double energy = (min.energy() - EperCell)/width;
//printf("Energy is %.15g\n", energy);
fprintf(o, "%g\t%.15g\n", cavitysize/nm, energy);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/hughes-saft/figs/single-rod-res0.5-slice-%04.1f.dat", cavitysize/nm);
Grid density(gd, EffectivePotentialToDensity()(hughes_water_prop.kT, gd, potential));
plot_grids_y_direction(plotname, density);
free(plotname);
}
fclose(o);
}
void
BDecimalSpinner::SetValueFromText()
{
SetValue(roundTo(atof(TextView()->Text()), Precision()));
}
void drawMassFrom2DPlot(RooWorkspace& myws, // Local workspace
string outputDir, // Output directory
struct InputOpt opt, // Variable with run information (kept for legacy purpose)
struct KinCuts cut, // Variable with current kinematic cuts
map<string, string> parIni, // Variable containing all initial parameters
string plotLabel, // The label used to define the output file name
// Select the type of datasets to fit
string DSTAG, // Specifies the type of datasets: i.e, DATA, MCJPSINP, ...
bool isPbPb, // Define if it is PbPb (True) or PP (False)
// Select the type of object to fit
bool incJpsi, // Includes Jpsi model
bool incPsi2S, // Includes Psi(2S) model
bool incBkg, // Includes Background model
// Select the fitting options
// Select the drawing options
bool setLogScale, // Draw plot with log scale
bool incSS, // Include Same Sign data
double binWidth, // Bin width
bool paperStyle=false // if true, print less info
)
{
RooMsgService::instance().getStream(0).removeTopic(Caching);
RooMsgService::instance().getStream(1).removeTopic(Caching);
RooMsgService::instance().getStream(0).removeTopic(Plotting);
RooMsgService::instance().getStream(1).removeTopic(Plotting);
RooMsgService::instance().getStream(0).removeTopic(Integration);
RooMsgService::instance().getStream(1).removeTopic(Integration);
RooMsgService::instance().setGlobalKillBelow(RooFit::WARNING) ;
if (DSTAG.find("_")!=std::string::npos) DSTAG.erase(DSTAG.find("_"));
int nBins = min(int( round((cut.dMuon.M.Max - cut.dMuon.M.Min)/binWidth) ), 1000);
string pdfTotName = Form("pdfCTAUMASS_Tot_%s", (isPbPb?"PbPb":"PP"));
string pdfJpsiPRName = Form("pdfCTAUMASS_JpsiPR_%s", (isPbPb?"PbPb":"PP"));
string pdfJpsiNoPRName = Form("pdfCTAUMASS_JpsiNoPR_%s", (isPbPb?"PbPb":"PP"));
string pdfPsi2SPRName = Form("pdfCTAUMASS_Psi2SPR_%s", (isPbPb?"PbPb":"PP"));
string pdfPsi2SNoPRName = Form("pdfCTAUMASS_Psi2SNoPR_%s", (isPbPb?"PbPb":"PP"));
string dsOSName = Form("dOS_%s_%s", DSTAG.c_str(), (isPbPb?"PbPb":"PP"));
string dsOSNameCut = dsOSName+"_CTAUCUT";
string dsSSName = Form("dSS_%s_%s", DSTAG.c_str(), (isPbPb?"PbPb":"PP"));
bool isWeighted = myws.data(dsOSName.c_str())->isWeighted();
bool isMC = (DSTAG.find("MC")!=std::string::npos);
double normDSTot = 1.0; if (myws.data(dsOSNameCut.c_str())) { normDSTot = myws.data(dsOSName.c_str())->sumEntries()/myws.data(dsOSNameCut.c_str())->sumEntries(); }
// Create the main plot of the fit
RooPlot* frame = myws.var("invMass")->frame(Bins(nBins), Range(cut.dMuon.M.Min, cut.dMuon.M.Max));
myws.data(dsOSName.c_str())->plotOn(frame, Name("dOS"), DataError(RooAbsData::SumW2), XErrorSize(0), MarkerColor(kBlack), LineColor(kBlack), MarkerSize(1.2));
if (paperStyle) TGaxis::SetMaxDigits(3); // to display powers of 10
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("BKG"),Components(RooArgSet(*myws.pdf(Form("pdfMASS_Bkg_%s", (isPbPb?"PbPb":"PP"))))),
FillStyle(paperStyle ? 0 : 1001), FillColor(kAzure-9), VLines(), DrawOption("LCF"), LineColor(kBlue), LineStyle(kDashed)
);
if (!paperStyle) {
if (incJpsi) {
if ( myws.pdf(Form("pdfCTAUMASS_JpsiPR_%s", (isPbPb?"PbPb":"PP"))) ) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("JPSIPR"),Components(RooArgSet(*myws.pdf(Form("pdfCTAUMASS_JpsiPR_%s", (isPbPb?"PbPb":"PP"))), *myws.pdf(Form("pdfCTAUMASS_Bkg_%s", (isPbPb?"PbPb":"PP"))))),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kRed+3), LineStyle(1), Precision(1e-4), NumCPU(32)
);
}
if ( myws.pdf(Form("pdfCTAUMASS_JpsiNoPR_%s", (isPbPb?"PbPb":"PP"))) ) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("JPSINOPR"),Components(RooArgSet(*myws.pdf(Form("pdfCTAUMASS_JpsiNoPR_%s", (isPbPb?"PbPb":"PP"))), *myws.pdf(Form("pdfCTAUMASS_Bkg_%s", (isPbPb?"PbPb":"PP"))))),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kGreen+3), LineStyle(1), Precision(1e-4), NumCPU(32)
);
}
}
if (incPsi2S) {
if ( myws.pdf(Form("pdfCTAUMASS_Psi2SPR_%s", (isPbPb?"PbPb":"PP"))) ) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PSI2SPR"),Components(RooArgSet(*myws.pdf(Form("pdfCTAUMASS_Psi2SPR_%s", (isPbPb?"PbPb":"PP"))))),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kRed+3), LineStyle(1), Precision(1e-4), NumCPU(32)
);
}
if ( myws.pdf(Form("pdfCTAUMASS_Psi2SNoPR_%s", (isPbPb?"PbPb":"PP"))) ) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PSI2SNOPR"),Components(RooArgSet(*myws.pdf(Form("pdfCTAUMASS_Psi2SNoPR_%s", (isPbPb?"PbPb":"PP"))))),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kGreen+3), LineStyle(1), Precision(1e-4), NumCPU(32)
);
}
}
}
if (incSS) {
myws.data(dsSSName.c_str())->plotOn(frame, Name("dSS"), MarkerColor(kRed), LineColor(kRed), MarkerSize(1.2));
}
myws.data(dsOSName.c_str())->plotOn(frame, Name("dOS"), DataError(RooAbsData::SumW2), XErrorSize(0), MarkerColor(kBlack), LineColor(kBlack), MarkerSize(1.2));
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PDF"),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kBlack), NumCPU(32)
);
// Create the pull distribution of the fit
RooPlot* frameTMP = (RooPlot*)frame->Clone("TMP");
int nBinsTMP = nBins;
RooHist *hpull = frameTMP->pullHist(0, 0, true);
hpull->SetName("hpull");
RooPlot* frame2 = myws.var("invMass")->frame(Title("Pull Distribution"), Bins(nBins), Range(cut.dMuon.M.Min, cut.dMuon.M.Max));
frame2->addPlotable(hpull, "PX");
// set the CMS style
setTDRStyle();
// Create the main canvas
TCanvas *cFig = new TCanvas(Form("cMassFig_%s", (isPbPb?"PbPb":"PP")), "cMassFig",800,800);
TPad *pad1 = new TPad(Form("pad1_%s", (isPbPb?"PbPb":"PP")),"",0,paperStyle ? 0 : 0.23,1,1);
TPad *pad2 = new TPad(Form("pad2_%s", (isPbPb?"PbPb":"PP")),"",0,0,1,.228);
TLine *pline = new TLine(cut.dMuon.M.Min, 0.0, cut.dMuon.M.Max, 0.0);
// TPad *pad4 = new TPad("pad4","This is pad4",0.55,0.46,0.97,0.87);
TPad *pad4 = new TPad("pad4","This is pad4",0.55,paperStyle ? 0.29 : 0.36,0.97,paperStyle ? 0.70 : 0.77);
pad4->SetFillStyle(0);
pad4->SetLeftMargin(0.28);
pad4->SetRightMargin(0.10);
pad4->SetBottomMargin(0.21);
pad4->SetTopMargin(0.072);
frame->SetTitle("");
frame->GetXaxis()->CenterTitle(kTRUE);
if (!paperStyle) {
frame->GetXaxis()->SetTitle("");
frame->GetXaxis()->SetTitleSize(0.045);
frame->GetXaxis()->SetTitleFont(42);
frame->GetXaxis()->SetTitleOffset(3);
frame->GetXaxis()->SetLabelOffset(3);
frame->GetYaxis()->SetLabelSize(0.04);
frame->GetYaxis()->SetTitleSize(0.04);
frame->GetYaxis()->SetTitleOffset(1.7);
frame->GetYaxis()->SetTitleFont(42);
} else {
frame->GetXaxis()->SetTitle("m_{#mu^{+}#mu^{-}} (GeV/c^{2})");
frame->GetXaxis()->SetTitleOffset(1.1);
frame->GetYaxis()->SetTitleOffset(1.45);
frame->GetXaxis()->SetTitleSize(0.05);
frame->GetYaxis()->SetTitleSize(0.05);
}
setMassFrom2DRange(myws, frame, dsOSName, setLogScale);
if (paperStyle) {
double Ydown = 0.;//frame->GetMinimum();
double Yup = 0.9*frame->GetMaximum();
frame->GetYaxis()->SetRangeUser(Ydown,Yup);
}
cFig->cd();
pad2->SetTopMargin(0.02);
pad2->SetBottomMargin(0.4);
pad2->SetFillStyle(4000);
pad2->SetFrameFillStyle(4000);
if (!paperStyle) pad1->SetBottomMargin(0.015);
//plot fit
pad1->Draw();
pad1->cd();
frame->Draw();
printMassFrom2DParameters(myws, pad1, isPbPb, pdfTotName, isWeighted);
pad1->SetLogy(setLogScale);
// Drawing the text in the plot
TLatex *t = new TLatex(); t->SetNDC(); t->SetTextSize(0.032);
float dy = 0;
t->SetTextSize(0.03);
if (!paperStyle) { // do not print selection details for paper style
t->DrawLatex(0.20, 0.86-dy, "2015 HI Soft Muon ID"); dy+=0.045;
if (isPbPb) {
t->DrawLatex(0.20, 0.86-dy, "HLT_HIL1DoubleMu0_v1"); dy+=2.0*0.045;
} else {
t->DrawLatex(0.20, 0.86-dy, "HLT_HIL1DoubleMu0_v1"); dy+=2.0*0.045;
}
}
if (cut.dMuon.AbsRap.Min>0.1) {t->DrawLatex(0.5175, 0.86-dy, Form("%.1f < |y^{#mu#mu}| < %.1f",cut.dMuon.AbsRap.Min,cut.dMuon.AbsRap.Max)); dy+=0.045;}
else {t->DrawLatex(0.5175, 0.86-dy, Form("|y^{#mu#mu}| < %.1f",cut.dMuon.AbsRap.Max)); dy+=0.045;}
t->DrawLatex(0.5175, 0.86-dy, Form("%g < p_{T}^{#mu#mu} < %g GeV/c",cut.dMuon.Pt.Min,cut.dMuon.Pt.Max)); dy+=0.045;
if (isPbPb) {t->DrawLatex(0.5175, 0.86-dy, Form("Cent. %d-%d%%", (int)(cut.Centrality.Start/2), (int)(cut.Centrality.End/2))); dy+=0.045;}
// Drawing the Legend
double ymin = 0.7602;
if (incPsi2S && incJpsi && incSS) { ymin = 0.7202; }
if (incPsi2S && incJpsi && !incSS) { ymin = 0.7452; }
if (paperStyle) { ymin = 0.72; }
TLegend* leg = new TLegend(0.5175, ymin, 0.7180, 0.8809); leg->SetTextSize(0.03);
if (frame->findObject("dOS")) { leg->AddEntry(frame->findObject("dOS"), (incSS?"Opposite Charge":"Data"),"pe"); }
if (incSS) { leg->AddEntry(frame->findObject("dSS"),"Same Charge","pe"); }
if (frame->findObject("PDF")) { leg->AddEntry(frame->findObject("PDF"),"Total fit","l"); }
if (frame->findObject("JPSIPR")) { leg->AddEntry(frame->findObject("JPSIPR"),"Prompt J/#psi","l"); }
if (frame->findObject("JPSINOPR")) { leg->AddEntry(frame->findObject("JPSINOPR"),"Non-Prompt J/#psi","l"); }
if (incBkg && frame->findObject("BKG")) { leg->AddEntry(frame->findObject("BKG"),"Background",paperStyle ? "l" : "fl"); }
leg->Draw("same");
//Drawing the title
TString label;
if (isPbPb) {
if (opt.PbPb.RunNb.Start==opt.PbPb.RunNb.End){
label = Form("PbPb Run %d", opt.PbPb.RunNb.Start);
} else {
label = Form("%s [%s %d-%d]", "PbPb", "HIOniaL1DoubleMu0", opt.PbPb.RunNb.Start, opt.PbPb.RunNb.End);
}
} else {
if (opt.pp.RunNb.Start==opt.pp.RunNb.End){
label = Form("PP Run %d", opt.pp.RunNb.Start);
} else {
label = Form("%s [%s %d-%d]", "PP", "DoubleMu0", opt.pp.RunNb.Start, opt.pp.RunNb.End);
}
}
// CMS_lumi(pad1, isPbPb ? 105 : 104, 33, label);
CMS_lumi(pad1, isPbPb ? 108 : 107, 33, "");
if (!paperStyle) gStyle->SetTitleFontSize(0.05);
pad1->Update();
cFig->cd();
if (!paperStyle) {
//---plot pull
pad2->Draw();
pad2->cd();
frame2->SetTitle("");
frame2->GetYaxis()->CenterTitle(kTRUE);
frame2->GetYaxis()->SetTitleOffset(0.4);
frame2->GetYaxis()->SetTitleSize(0.1);
frame2->GetYaxis()->SetLabelSize(0.1);
frame2->GetYaxis()->SetTitle("Pull");
frame2->GetXaxis()->CenterTitle(kTRUE);
frame2->GetXaxis()->SetTitleOffset(1);
frame2->GetXaxis()->SetTitleSize(0.12);
frame2->GetXaxis()->SetLabelSize(0.1);
frame2->GetXaxis()->SetTitle("m_{#mu^{+}#mu^{-}} (GeV/c^{2})");
frame2->GetYaxis()->SetRangeUser(-7.0, 7.0);
frame2->Draw();
// *** Print chi2/ndof
printChi2(myws, pad2, frameTMP, "invMass", dsOSName.c_str(), pdfTotName.c_str(), nBinsTMP, false);
pline->Draw("same");
pad2->Update();
}
// Save the plot in different formats
gSystem->mkdir(Form("%sctauMass/%s/plot/root/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/root/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.root", outputDir.c_str(), DSTAG.c_str(), "MASS", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
gSystem->mkdir(Form("%sctauMass/%s/plot/png/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/png/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.png", outputDir.c_str(), DSTAG.c_str(), "MASS", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
gSystem->mkdir(Form("%sctauMass/%s/plot/pdf/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/pdf/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.pdf", outputDir.c_str(), DSTAG.c_str(), "MASS", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
cFig->Clear();
cFig->Close();
};
int main(int, char **) {
for (double eta = 0.3; eta < 0.35; eta += 0.1) {
// Generates a data file for the pair distribution function, for filling fraction eta
// and distance of first sphere from wall of z0. Data saved in a table such that the
// columns are x values and rows are z1 values.
printf("Now starting sphere_with_wall with eta = %g\n",eta);
Lattice lat(Cartesian(width,0,0), Cartesian(0,width,0), Cartesian(0,0,width+2*spacing));
GridDescription gd(lat, dx); //the resolution here dramatically affects our memory use
Functional f = OfEffectivePotential(WB + IdealGas());
double mu = find_chemical_potential(f, 1, eta/(4*M_PI/3));
f = OfEffectivePotential(WB + IdealGas()
+ ChemicalPotential(mu));
Grid potential(gd);
Grid constraint(gd);
constraint.Set(*notinwall_or_sphere);
constraint.epsNativeSlice("myconstraint.eps",
Cartesian(0, 0, 2*(width+2*spacing)),
Cartesian(2*width, 0, 0),
Cartesian(0, 0, 0));
f = constrain(constraint, f);
potential = (eta*constraint + 1e-4*eta*VectorXd::Ones(gd.NxNyNz))/(4*M_PI/3);
potential = -potential.cwise().log();
const double approx_energy = (WB + IdealGas() + ChemicalPotential(mu))(1, eta/(4*M_PI/3))*dw*dw*width;
const double precision = fabs(approx_energy*1e-4);
//printf("Minimizing to %g absolute precision...\n", precision);
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, 1,
&potential,
QuadraticLineMinimizer));
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
fflush(stdout);
}
for (int i=0; min.improve_energy(true) && i<100; i++) {
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
fflush(stdout);
}
Grid density(gd, EffectivePotentialToDensity()(1, gd, potential));
char *plotname = new char[1024];
sprintf(plotname, "papers/pair-correlation/figs/walls/wallsWB-sphere-dft-%04.2f.dat", eta);
pair_plot(plotname, density);
delete[] plotname;
char *plotname_path = new char[1024];
sprintf(plotname_path, "papers/pair-correlation/figs/walls/wallsWB-sphere-dft-path-%04.2f.dat", eta);
path_plot(plotname_path, density, constraint);
delete[] plotname_path;
fflush(stdout);
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
fflush(stdout);
}
fflush(stdout);
}
fflush(stdout);
// Just create this file so make knows we have run.
if (!fopen("papers/pair-correlation/figs/walls_sphere.dat", "w")) {
printf("Error creating walls.dat!\n");
return 1;
}
fflush(stdout);
return 1;
}
void drawCtauFrom2DPlot(RooWorkspace& myws, // Local workspace
string outputDir, // Output directory
struct InputOpt opt, // Variable with run information (kept for legacy purpose)
struct KinCuts cut, // Variable with current kinematic cuts
map<string, string> parIni, // Variable containing all initial parameters
string plotLabel, // The label used to define the output file name
// Select the type of datasets to fit
string DSTAG, // Specifies the type of datasets: i.e, DATA, MCJPSINP, ...
bool isPbPb, // Define if it is PbPb (True) or PP (False)
// Select the type of object to fit
bool incJpsi, // Includes Jpsi model
bool incPsi2S, // Includes Psi(2S) model
bool incBkg, // Includes Background model
// Select the fitting options
// Select the drawing options
bool setLogScale, // Draw plot with log scale
bool incSS, // Include Same Sign data
double binWidth // Bin width
)
{
RooMsgService::instance().getStream(0).removeTopic(Caching);
RooMsgService::instance().getStream(1).removeTopic(Caching);
RooMsgService::instance().getStream(0).removeTopic(Plotting);
RooMsgService::instance().getStream(1).removeTopic(Plotting);
RooMsgService::instance().getStream(0).removeTopic(Integration);
RooMsgService::instance().getStream(1).removeTopic(Integration);
RooMsgService::instance().setGlobalKillBelow(RooFit::WARNING) ;
if (DSTAG.find("_")!=std::string::npos) DSTAG.erase(DSTAG.find("_"));
string pdfTotName = Form("pdfCTAUMASS_Tot_%s", (isPbPb?"PbPb":"PP"));
string dsOSName = Form("dOS_%s_%s", DSTAG.c_str(), (isPbPb?"PbPb":"PP"));
string dsOSNameCut = dsOSName+"_CTAUCUT";
string hOSName = Form("dhCTAUERRTot_Tot_%s", (isPbPb?"PbPb":"PP"));
string hOSNameBkg = Form("dhCTAUERR_Bkg_%s", (isPbPb?"PbPb":"PP"));
string hOSNameJpsi = Form("dhCTAUERR_Jpsi_%s", (isPbPb?"PbPb":"PP"));
string hOSNamePsi2S = Form("dhCTAUERR_Psi2S_%s", (isPbPb?"PbPb":"PP"));
string dsSSName = Form("dSS_%s_%s", DSTAG.c_str(), (isPbPb?"PbPb":"PP"));
bool isWeighted = myws.data(dsOSName.c_str())->isWeighted();
vector<double> range; range.push_back(cut.dMuon.ctau.Min); range.push_back(cut.dMuon.ctau.Max);
double minRange = -4.0;
double maxRange = 7.0;
Double_t outTot = myws.data(dsOSName.c_str())->numEntries();
Double_t outErr = myws.data(dsOSName.c_str())->reduce(Form("(ctau>%.6f || ctau<%.6f)", range[1], range[0]))->numEntries();
int nBins = min(int( round((maxRange - minRange)/binWidth) ), 1000);
double normDSTot = 1.0; if (myws.data(dsOSNameCut.c_str())) { normDSTot = myws.data(dsOSName.c_str())->sumEntries()/myws.data(dsOSNameCut.c_str())->sumEntries(); }
double normJpsi = 1.0; if (myws.data(hOSNameJpsi.c_str())) { normJpsi = myws.data(dsOSName.c_str())->sumEntries()*normDSTot/myws.data(hOSNameJpsi.c_str())->sumEntries(); }
double normPsi2S = 1.0; if (myws.data(hOSNamePsi2S.c_str())) { normPsi2S = myws.data(dsOSName.c_str())->sumEntries()*normDSTot/myws.data(hOSNamePsi2S.c_str())->sumEntries(); }
double normBkg = 1.0; if (myws.data(hOSNameBkg.c_str())) { normBkg = myws.data(dsOSName.c_str())->sumEntries()*normDSTot/myws.data(hOSNameBkg.c_str())->sumEntries(); }
double normTot = 1.0; if (myws.data(hOSName.c_str())) { normTot = myws.data(dsOSName.c_str())->sumEntries()*normDSTot/myws.data(hOSName.c_str())->sumEntries(); }
// Create the main plot of the fit
RooPlot* frame = myws.var("ctau")->frame(Bins(nBins), Range(minRange, maxRange));
frame->updateNormVars(RooArgSet(*myws.var("invMass"), *myws.var("ctau"), *myws.var("ctauErr"))) ;
myws.data(dsOSName.c_str())->plotOn(frame, Name("dOS"), DataError(RooAbsData::SumW2), XErrorSize(0), MarkerColor(kBlack), LineColor(kBlack), MarkerSize(1.2));
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PDF"),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSNameCut.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
FillStyle(1001), FillColor(kViolet+6), VLines(), DrawOption("LF"), NumCPU(32), LineColor(kBlack)
);
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("BKG"),Components(RooArgSet( *myws.pdf(Form("pdfCTAUMASS_Bkg_%s", (isPbPb?"PbPb":"PP"))) )),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
FillStyle(1001), FillColor(kAzure-9), VLines(), DrawOption("LF"), NumCPU(32)
);
if (incJpsi) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("JPSIPR"),Components(RooArgSet( *myws.pdf(Form("pdfCTAUMASS_JpsiPR_%s", (isPbPb?"PbPb":"PP"))) )),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kRed+3), Precision(1e-5), NumCPU(32)
);
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("JPSINOPR"),Components(RooArgSet( *myws.pdf(Form("pdfCTAUMASS_JpsiNoPR_%s", (isPbPb?"PbPb":"PP"))) )),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kGreen+3), Precision(1e-5), NumCPU(32)
);
}
if (incPsi2S) {
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PSI2SPR"),Components(RooArgSet( *myws.pdf(Form("pdfCTAUMASS_Psi2SPR_%s", (isPbPb?"PbPb":"PP"))) )),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kRed+3), Precision(1e-5), NumCPU(32)
);
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PSI2SNOPR"),Components(RooArgSet( *myws.pdf(Form("pdfCTAUMASS_Psi2SNo_%s", (isPbPb?"PbPb":"PP"))) )),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSName.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kGreen+3), Precision(1e-5), NumCPU(32)
);
}
if (incSS) {
myws.data(dsSSName.c_str())->plotOn(frame, Name("dSS"), MarkerColor(kRed), LineColor(kRed), MarkerSize(1.2));
}
myws.data(dsOSName.c_str())->plotOn(frame, Name("dOS"), DataError(RooAbsData::SumW2), XErrorSize(0), MarkerColor(kBlack), LineColor(kBlack), MarkerSize(1.2));
myws.pdf(pdfTotName.c_str())->plotOn(frame,Name("PDFLINE"),
ProjWData(RooArgSet(*myws.var("ctauErr")), *myws.data(dsOSNameCut.c_str()), kTRUE),
Normalization(normDSTot, RooAbsReal::NumEvent),
LineColor(kBlack), NumCPU(32)
);
// set the CMS style
setTDRStyle();
// Create the pull distribution of the fit
RooHist *hpull = frame->pullHist(0, "PDF", true);
hpull->SetName("hpull");
RooPlot* frame2 = myws.var("ctau")->frame(Title("Pull Distribution"), Bins(nBins), Range(minRange, maxRange));
frame2->addPlotable(hpull, "PX");
// Create the main canvas
TCanvas *cFig = new TCanvas(Form("cCtauFig_%s", (isPbPb?"PbPb":"PP")), "cCtauFig",800,800);
TPad *pad1 = new TPad(Form("pad1_%s", (isPbPb?"PbPb":"PP")),"",0,0.23,1,1);
TPad *pad2 = new TPad(Form("pad2_%s", (isPbPb?"PbPb":"PP")),"",0,0,1,.228);
TLine *pline = new TLine(minRange, 0.0, maxRange, 0.0);
TPad *pad4 = new TPad("pad4","This is pad4",0.55,0.46,0.97,0.87);
pad4->SetFillStyle(0);
pad4->SetLeftMargin(0.28);
pad4->SetRightMargin(0.10);
pad4->SetBottomMargin(0.21);
pad4->SetTopMargin(0.072);
frame->SetTitle("");
frame->GetXaxis()->SetTitle("");
frame->GetXaxis()->CenterTitle(kTRUE);
frame->GetXaxis()->SetTitleSize(0.045);
frame->GetXaxis()->SetTitleFont(42);
frame->GetXaxis()->SetTitleOffset(3);
frame->GetXaxis()->SetLabelOffset(3);
frame->GetYaxis()->SetLabelSize(0.04);
frame->GetYaxis()->SetTitleSize(0.04);
frame->GetYaxis()->SetTitleOffset(1.7);
frame->GetYaxis()->SetTitleFont(42);
setCtauFrom2DRange(myws, frame, dsOSNameCut, setLogScale, range, outErr);
cFig->cd();
pad2->SetTopMargin(0.02);
pad2->SetBottomMargin(0.4);
pad2->SetFillStyle(4000);
pad2->SetFrameFillStyle(4000);
pad1->SetBottomMargin(0.015);
//plot fit
pad1->Draw();
pad1->cd();
frame->Draw();
printCtauFrom2DParameters(myws, pad1, isPbPb, pdfTotName, isWeighted);
pad1->SetLogy(setLogScale);
// Drawing the text in the plot
TLatex *t = new TLatex(); t->SetNDC(); t->SetTextSize(0.032);
float dy = 0;
t->SetTextSize(0.03);
t->DrawLatex(0.21, 0.86-dy, "2015 HI Soft Muon ID"); dy+=0.045;
if (isPbPb) {
t->DrawLatex(0.21, 0.86-dy, "HLT_HIL1DoubleMu0_v1"); dy+=0.045;
} else {
t->DrawLatex(0.21, 0.86-dy, "HLT_HIL1DoubleMu0_v1"); dy+=0.045;
}
t->DrawLatex(0.21, 0.86-dy, Form("%.1f #leq p_{T}^{#mu#mu} < %.1f GeV/c",cut.dMuon.Pt.Min,cut.dMuon.Pt.Max)); dy+=0.045;
t->DrawLatex(0.21, 0.86-dy, Form("%.1f #leq |y^{#mu#mu}| < %.1f",cut.dMuon.AbsRap.Min,cut.dMuon.AbsRap.Max)); dy+=0.045;
if (isPbPb) {t->DrawLatex(0.21, 0.86-dy, Form("Cent. %d-%d%%", (int)(cut.Centrality.Start/2), (int)(cut.Centrality.End/2))); dy+=0.045;}
if (outErr>0.0) {
t->DrawLatex(0.21, 0.86-dy, Form("Excl: (%.4f%%) %.0f evts", (outErr*100.0/outTot), outErr)); dy+=1.5*0.045;
}
// Drawing the Legend
double ymin = 0.7602;
if (incPsi2S && incJpsi && incSS) { ymin = 0.7202; }
if (incPsi2S && incJpsi && !incSS) { ymin = 0.7452; }
TLegend* leg = new TLegend(0.5175, ymin, 0.7180, 0.8809); leg->SetTextSize(0.03);
leg->AddEntry(frame->findObject("dOS"), (incSS?"Opposite Charge":"Data"),"pe");
if (incSS) { leg->AddEntry(frame->findObject("dSS"),"Same Charge","pe"); }
if(frame->findObject("PDF")) { leg->AddEntry(frame->findObject("PDF"),"Total fit","fl"); }
if((incBkg && (incJpsi || incPsi2S)) && frame->findObject("BKG")) { leg->AddEntry(frame->findObject("BKG"),"Background","fl"); }
if(incBkg && incJpsi && frame->findObject("JPSIPR")) { leg->AddEntry(frame->findObject("JPSIPR"),"J/#psi Prompt","l"); }
if(incBkg && incJpsi && frame->findObject("JPSINOPR")) { leg->AddEntry(frame->findObject("JPSINOPR"),"J/#psi Non-Prompt","l"); }
if(incBkg && incPsi2S && frame->findObject("PSI2SPR")) { leg->AddEntry(frame->findObject("PSI2SPR"),"#psi(2S) Prompt","l"); }
if(incBkg && incPsi2S && frame->findObject("PSI2SNOPR")) { leg->AddEntry(frame->findObject("PSI2SNOPR"),"#psi(2S) Non-Prompt","l"); }
leg->Draw("same");
//Drawing the title
TString label;
if (isPbPb) {
if (opt.PbPb.RunNb.Start==opt.PbPb.RunNb.End){
label = Form("PbPb Run %d", opt.PbPb.RunNb.Start);
} else {
label = Form("%s [%s %d-%d]", "PbPb", "HIOniaL1DoubleMu0", opt.PbPb.RunNb.Start, opt.PbPb.RunNb.End);
}
} else {
if (opt.pp.RunNb.Start==opt.pp.RunNb.End){
label = Form("PP Run %d", opt.pp.RunNb.Start);
} else {
label = Form("%s [%s %d-%d]", "PP", "DoubleMu0", opt.pp.RunNb.Start, opt.pp.RunNb.End);
}
}
//CMS_lumi(pad1, isPbPb ? 105 : 104, 33, label);
CMS_lumi(pad1, isPbPb ? 108 : 107, 33, "");
gStyle->SetTitleFontSize(0.05);
pad1->Update();
cFig->cd();
//---plot pull
pad2->Draw();
pad2->cd();
frame2->SetTitle("");
frame2->GetYaxis()->CenterTitle(kTRUE);
frame2->GetYaxis()->SetTitleOffset(0.4);
frame2->GetYaxis()->SetTitleSize(0.1);
frame2->GetYaxis()->SetLabelSize(0.1);
frame2->GetYaxis()->SetTitle("Pull");
frame2->GetXaxis()->CenterTitle(kTRUE);
frame2->GetXaxis()->SetTitleOffset(1);
frame2->GetXaxis()->SetTitleSize(0.12);
frame2->GetXaxis()->SetLabelSize(0.1);
frame2->GetXaxis()->SetTitle("#font[12]{l}_{J/#psi} (mm)");
frame2->GetYaxis()->SetRangeUser(-7.0, 7.0);
frame2->Draw();
// *** Print chi2/ndof
printChi2(myws, pad2, frame, "ctau", dsOSName.c_str(), pdfTotName.c_str(), nBins, false);
pline->Draw("same");
pad2->Update();
// Save the plot in different formats
gSystem->mkdir(Form("%sctauMass/%s/plot/root/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/root/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.root", outputDir.c_str(), DSTAG.c_str(), "CTAU", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
gSystem->mkdir(Form("%sctauMass/%s/plot/png/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/png/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.png", outputDir.c_str(), DSTAG.c_str(), "CTAU", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
gSystem->mkdir(Form("%sctauMass/%s/plot/pdf/", outputDir.c_str(), DSTAG.c_str()), kTRUE);
cFig->SaveAs(Form("%sctauMass/%s/plot/pdf/PLOT_%s_%s_%s%s_pt%.0f%.0f_rap%.0f%.0f_cent%d%d.pdf", outputDir.c_str(), DSTAG.c_str(), "CTAU", DSTAG.c_str(), (isPbPb?"PbPb":"PP"), plotLabel.c_str(), (cut.dMuon.Pt.Min*10.0), (cut.dMuon.Pt.Max*10.0), (cut.dMuon.AbsRap.Min*10.0), (cut.dMuon.AbsRap.Max*10.0), cut.Centrality.Start, cut.Centrality.End));
cFig->Clear();
cFig->Close();
}
int main(int argc, char *argv[]) {
if (argc == 5) {
if (sscanf(argv[1], "%lg", &xmax) != 1) {
printf("Got bad x argument: %s\n", argv[1]);
return 1;
}
if (sscanf(argv[2], "%lg", &ymax) != 1) {
printf("Got bad y argument: %s\n", argv[2]);
return 1;
}
if (sscanf(argv[3], "%lg", &zmax) != 1) {
printf("Got bad z argument: %s\n", argv[3]);
return 1;
}
if (sscanf(argv[4], "%lg", &N) != 1) {
printf("Got bad N argument: %s\n", argv[4]);
return 1;
}
using_default_box = false;
printf("Box is %g x %g x %g hard sphere diameters, and it holds %g of them\n", xmax, ymax, zmax, N);
}
char *datname = (char *)malloc(1024);
sprintf(datname, "papers/contact/figs/box-%02.0f,%02.0f,%02.0f-%02.0f-energy.dat", xmax, ymax, zmax, N);
FILE *o = fopen(datname, "w");
const double myvolume = (xmax+2)*(ymax+2)*(zmax+2);
const double meandensity = N/myvolume;
Functional f = OfEffectivePotential(HS + IdealGas());
double mu = find_chemical_potential(f, 1, meandensity);
f = OfEffectivePotential(HS + IdealGas()
+ ChemicalPotential(mu));
Lattice lat(Cartesian(xmax+3,0,0), Cartesian(0,ymax+3,0), Cartesian(0,0,zmax+3));
GridDescription gd(lat, 0.05);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinwall);
took("Setting the constraint");
printf("xmax = %g\nymax = %g\nzmax = %g\nmeandensity=%g\n", xmax, ymax, zmax, meandensity);
f = constrain(constraint, f);
constraint.epsNativeSlice("papers/contact/figs/box-constraint.eps",
Cartesian(0,ymax+4,0), Cartesian(0,0,zmax+4),
Cartesian(0,-ymax/2-2,-zmax/2-2));
printf("Constraint has become a graph!\n");
potential = meandensity*constraint + 1e-4*meandensity*VectorXd::Ones(gd.NxNyNz);
potential = -potential.cwise().log();
Minimizer min = Precision(1e-6,
PreconditionedConjugateGradient(f, gd, 1,
&potential,
QuadraticLineMinimizer));
double mumax = mu, mumin = mu, dmu = 4.0/N;
double Nnow = N_from_mu(&min, &potential, constraint, mu);
const double fraccuracy = 1e-3;
if (fabs(Nnow/N - 1) > fraccuracy) {
if (Nnow > N) {
while (Nnow > N) {
mumin = mumax;
mumax += dmu;
dmu *= 2;
Nnow = N_from_mu(&min, &potential, constraint, mumax);
// Grid density(gd, EffectivePotentialToDensity()(1, gd, potential));
// density = EffectivePotentialToDensity()(1, gd, potential);
// density.epsNativeSlice("papers/contact/figs/box.eps",
// Cartesian(0,ymax+2,0), Cartesian(0,0,zmax+2),
// Cartesian(0,-ymax/2-1,-zmax/2-1));
// density.epsNativeSlice("papers/contact/figs/box-diagonal.eps",
// Cartesian(xmax+2,0,zmax+2), Cartesian(0,ymax+2,0),
// Cartesian(-xmax/2-1,-ymax/2-1,-zmax/2-1));
printf("mumax %g gives N %g\n", mumax, Nnow);
took("Finding N from mu");
}
printf("mu is between %g and %g\n", mumin, mumax);
} else {
while (Nnow < N) {
mumax = mumin;
if (mumin > dmu) {
mumin -= dmu;
dmu *= 2;
} else if (mumin > 0) {
mumin = -mumin;
} else {
mumin *= 2;
}
Nnow = N_from_mu(&min, &potential, constraint, mumin);
// density = EffectivePotentialToDensity()(1, gd, potential);
// density.epsNativeSlice("papers/contact/figs/box.eps",
// Cartesian(0,ymax+2,0), Cartesian(0,0,zmax+2),
// Cartesian(0,-ymax/2-1,-zmax/2-1));
// density.epsNativeSlice("papers/contact/figs/box-diagonal.eps",
// Cartesian(xmax+2,0,zmax+2), Cartesian(0,ymax+2,0),
// Cartesian(-xmax/2-1,-ymax/2-1,-zmax/2-1));
printf("mumin %g gives N %g\n", mumin, Nnow);
took("Finding N from mu");
}
printf("mu is between %g and %g\n", mumin, mumax);
}
while (fabs(N/Nnow-1) > fraccuracy) {
mu = 0.5*(mumin + mumax);
Nnow = N_from_mu(&min, &potential, constraint, mu);
// density = EffectivePotentialToDensity()(1, gd, potential);
// density.epsNativeSlice("papers/contact/figs/box.eps",
// Cartesian(0,ymax+2,0), Cartesian(0,0,zmax+2),
// Cartesian(0,-ymax/2-1,-zmax/2-1));
// density.epsNativeSlice("papers/contact/figs/box-diagonal.eps",
// Cartesian(xmax+2,0,zmax+2), Cartesian(0,ymax+2,0),
// Cartesian(-xmax/2-1,-ymax/2-1,-zmax/2-1));
printf("Nnow is %g vs %g with mu %g\n", Nnow, N, mu);
took("Finding N from mu");
if (Nnow > N) {
mumin = mu;
} else {
mumax = mu;
}
}
}
printf("N final is %g (vs %g) with mu = %g\n", Nnow, N, mu);
double energy = min.energy();
printf("Energy is %.15g\n", energy);
Grid density(gd, EffectivePotentialToDensity()(1, gd, potential));
double mean_contact_density = ContactDensitySimplest(1.0).integral(1, density)/myvolume;
fprintf(o, "%g\t%g\t%g\t%.15g\t%.15g\n", xmax, ymax, zmax, energy, mean_contact_density);
Grid energy_density(gd, f(1, gd, potential));
Grid contact_density(gd, ContactDensitySimplest(1.0)(1, gd, density));
Grid n0(gd, ShellConvolve(1)(1, density));
Grid wu_contact_density(gd, FuWuContactDensity(1.0)(1, gd, density));
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/contact/figs/box-100c--%02.0f,%02.0f,%02.0f-%02.0f.dat", xmax, ymax, zmax, N);
plot_grids_100_center(plotname, density, energy_density, contact_density);
sprintf(plotname, "papers/contact/figs/box-100s--%02.0f,%02.0f,%02.0f-%02.0f.dat", xmax, ymax, zmax, N);
plot_grids_100_side(plotname, density, energy_density, contact_density);
sprintf(plotname, "papers/contact/figs/box-110c--%02.0f,%02.0f,%02.0f-%02.0f.dat", xmax, ymax, zmax, N);
plot_grids_110(plotname, density, energy_density, contact_density);
sprintf(plotname, "papers/contact/figs/box-x-%02.0f,%02.0f,%02.0f-%02.0f.dat", xmax, ymax, zmax, N);
x_plot(plotname, density, energy_density, contact_density, wu_contact_density);
free(plotname);
density.epsNativeSlice("papers/contact/figs/box.eps",
Cartesian(0,ymax+2,0), Cartesian(0,0,zmax+2),
Cartesian(0,-ymax/2-1,-zmax/2-1));
density.epsNativeSlice("papers/contact/figs/box-diagonal.eps",
Cartesian(xmax+2,0,zmax+2), Cartesian(0,ymax+2,0),
Cartesian(-xmax/2-1,-ymax/2-1,-zmax/2-1));
took("Plotting stuff");
fclose(o);
}
int main(int argc, char *argv[]) {
clock_t start_time = clock();
if (argc == 3) {
if (sscanf(argv[2], "%lg", &temperature) != 1) {
printf("Got bad argument: %s\n", argv[2]);
return 1;
}
temperature *= kB;
bool good_element = false;
for (int i=0; i<numelements; i++) {
if (strcmp(elements[i], argv[1]) == 0) {
sigma = sigmas[i];
epsilon = epsilons[i];
good_element = true;
}
}
if (!good_element) {
printf("Bad element: %s\n", argv[1]);
return 1;
}
} else {
printf("Need element and temperature.\n");
return 1;
}
char *datname = (char *)malloc(1024);
sprintf(datname, "papers/water-saft/figs/hughes-lj-%s-%gK-energy.dat", argv[1], temperature/kB);
Functional f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, 0));
double n_1atm = pressure_to_density(f, temperature, lj_pressure,
0.001, 0.01);
double mu = find_chemical_potential(f, temperature, n_1atm);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu));
Functional S = OfEffectivePotential(EntropySaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB,
hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling));
const double EperVolume = f(temperature, -temperature*log(n_1atm));
const double EperNumber = EperVolume/n_1atm;
const double SperNumber = S(temperature, -temperature*log(n_1atm))/n_1atm;
const double EperCell = EperVolume*(zmax*ymax*xmax - (4*M_PI/3)*sigma*sigma*sigma);
Lattice lat(Cartesian(xmax,0,0), Cartesian(0,ymax,0), Cartesian(0,0,zmax));
GridDescription gd(lat, 0.20);
Grid potential(gd);
Grid externalpotential(gd);
externalpotential.Set(externalpotentialfunction);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu) + ExternalPotential(externalpotential));
Functional X = WaterX(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu);
Functional HB = HughesHB(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu);
externalpotential.epsNativeSlice("papers/water-saft/figs/hughes-lj-potential.eps",
Cartesian(0,ymax,0), Cartesian(0,0,zmax),
Cartesian(0,ymax/2,zmax/2));
printf("Done outputting hughes-lj-potential.eps\n");
potential = 0*externalpotential - temperature*log(n_1atm)*VectorXd::Ones(gd.NxNyNz); // ???
double energy;
{
const double surface_tension = 5e-5; // crude guess from memory...
const double surfprecision = 1e-4*M_PI*sigma*sigma*surface_tension; // four digits precision
const double bulkprecision = 1e-12*fabs(EperCell); // but there's a limit on our precision
const double precision = (bulkprecision + surfprecision)*1e-6;
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, temperature,
&potential,
QuadraticLineMinimizer));
const int numiters = 200;
for (int i=0;i<numiters && min.improve_energy(true);i++) {
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
fflush(stdout);
{
char* name = new char[1000];
sprintf(name, "papers/water-saft/figs/hughes-lj-%s-%gK-density-%d.eps", argv[1], temperature/kB, i);
Grid density(gd, EffectivePotentialToDensity()(temperature, gd, potential));
density.epsNativeSlice(name,
Cartesian(0,ymax,0), Cartesian(0,0,zmax),
Cartesian(0,ymax/2,zmax/2));
}
Grid gradient(gd, potential);
gradient *= 0;
f.integralgrad(temperature, potential, &gradient);
char* gradname = new char[1000];
sprintf(gradname, "papers/water-saft/figs/hughes-lj-%s-%gK-gradient-%d.eps", argv[1], temperature/kB, i);
gradient.epsNativeSlice(gradname,
Cartesian(0,ymax,0), Cartesian(0,0,zmax),
Cartesian(0,ymax/2,zmax/2));
Grid density(gd, EffectivePotentialToDensity()(temperature, gd, potential));
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/water-saft/figs/hughes-lj-%s-%gK-%d.dat", argv[1], temperature/kB, i);
plot_grids_y_direction(plotname, density, gradient);
// Grid gradient(gd, potential);
// gradient *= 0;
// f.integralgrad(temperature, potential, &gradient);
// sprintf(name, "papers/water-saft/figs/lj-%s-%d-gradient-big.eps", argv[1], i);
// gradient.epsNativeSlice("papers/water-saft/figs/lj-gradient-big.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
// sprintf(name, "papers/water-saft/figs/lj-%s-%d-big.dat", argv[1], i);
// plot_grids_y_direction(name, density, gradient);
}
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
energy = min.energy();
printf("Total energy is %.15g\n", energy);
// Here we free the minimizer with its associated data structures.
}
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
Grid gradient(gd, potential);
gradient *= 0;
f.integralgrad(temperature, potential, &gradient);
gradient.epsNativeSlice("papers/water-saft/figs/hughes-lj-gradient.eps",
Cartesian(0,ymax,0), Cartesian(0,0,zmax),
Cartesian(0,ymax/2,zmax/2));
double entropy = S.integral(temperature, potential);
Grid density(gd, EffectivePotentialToDensity()(temperature, gd, potential));
// Grid zeroed_out_density(gd, density.cwise()*constraint); // this is zero inside the sphere!
Grid X_values(gd, X(temperature, gd, density));
//Grid H_bonds_grid(gd, zeroed_out_density.cwise()*(4*(VectorXd::Ones(gd.NxNyNz)-X_values)));
//const double broken_H_bonds = (HB(temperature, n_1atm)/n_1atm)*zeroed_out_density.integrate() - H_bonds_grid.integrate();
//printf("Number of water molecules is %g\n", density.integrate());
printf("The bulk energy per cell should be %g\n", EperCell);
printf("The bulk energy based on number should be %g\n", EperNumber*density.integrate());
printf("The bulk entropy is %g/N\n", SperNumber);
Functional otherS = EntropySaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB,
hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling);
printf("The bulk entropy (haskell) = %g/N\n", otherS(temperature, n_1atm)/n_1atm);
//printf("My entropy is %g when I would expect %g\n", entropy, entropy - SperNumber*density.integrate());
double hentropy = otherS.integral(temperature, density);
otherS.print_summary(" ", hentropy, "total entropy");
printf("My haskell entropy is %g, when I would expect = %g, difference is %g\n", hentropy,
otherS(temperature, n_1atm)*density.integrate()/n_1atm,
hentropy - otherS(temperature, n_1atm)*density.integrate()/n_1atm);
FILE *o = fopen(datname, "w");
fprintf(o, "%g\t%.15g\t%.15g\t%.15g\n", temperature/kB, energy - EperNumber*density.integrate(),
temperature*(entropy - SperNumber*density.integrate()),
temperature*(hentropy - otherS(temperature, n_1atm)*density.integrate()/n_1atm));
fclose(o);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/water-saft/figs/hughes-lj-%s-%gK.dat", argv[1], temperature/kB);
//plot_grids_y_direction(plotname, density, X_values);
plot_grids_y_direction(plotname, density, gradient);
free(plotname);
double peak = peak_memory()/1024.0/1024;
printf("Peak memory use is %g M\n", peak);
double oldN = density.integrate();
density = n_1atm*VectorXd::Ones(gd.NxNyNz);;
double hentropyb = otherS.integral(temperature, density);
printf("bulklike thingy has %g molecules\n", density.integrate());
otherS.print_summary(" ", hentropyb, "bulk-like entropy");
printf("entropy difference is %g\n", hentropy - hentropyb*oldN/density.integrate());
clock_t end_time = clock();
double seconds = (end_time - start_time)/double(CLOCKS_PER_SEC);
double hours = seconds/60/60;
printf("Entire calculation took %.0f hours %.0f minutes\n", hours, 60*(hours-floor(hours)));
}
int main(int argc, char *argv[]) {
if (argc > 1) {
if (sscanf(argv[1], "%lg", &diameter) != 1) {
printf("Got bad argument: %s\n", argv[1]);
return 1;
}
diameter *= nm;
using_default_diameter = false;
printf("Diameter is %g bohr\n", diameter);
}
const double ptransition =(3.0*M_PI-4.0)*(diameter/2.0)/2.0;
const double dmax = ptransition + 0.6*nm;
double zmax = 2*diameter+dmax+2*nm;
double ymax = 2*diameter+dmax+2*nm;
char *datname = new char[1024];
snprintf(datname, 1024, "papers/water-saft/figs/four-rods-in-water-%04.1fnm.dat", diameter/nm);
FILE *o = fopen(datname, "w");
delete[] datname;
Functional f = OfEffectivePotential(WaterSaft(new_water_prop.lengthscale,
new_water_prop.epsilonAB, new_water_prop.kappaAB,
new_water_prop.epsilon_dispersion,
new_water_prop.lambda_dispersion,
new_water_prop.length_scaling, 0));
double n_1atm = pressure_to_density(f, new_water_prop.kT, atmospheric_pressure,
0.001, 0.01);
double mu_satp = find_chemical_potential(f, new_water_prop.kT, n_1atm);
f = OfEffectivePotential(WaterSaft(new_water_prop.lengthscale,
new_water_prop.epsilonAB, new_water_prop.kappaAB,
new_water_prop.epsilon_dispersion,
new_water_prop.lambda_dispersion,
new_water_prop.length_scaling, mu_satp));
const double EperVolume = f(new_water_prop.kT, -new_water_prop.kT*log(n_1atm));
const double EperCell = EperVolume*(zmax*ymax - 4*0.25*M_PI*diameter*diameter)*width;
//Functional X = Xassociation(new_water_prop.lengthscale, new_water_prop.epsilonAB,
// new_water_prop.kappaAB, new_water_prop.epsilon_dispersion,
// new_water_prop.lambda_dispersion,
// new_water_prop.length_scaling);
Functional S = OfEffectivePotential(EntropySaftFluid2(new_water_prop.lengthscale,
new_water_prop.epsilonAB,
new_water_prop.kappaAB,
new_water_prop.epsilon_dispersion,
new_water_prop.lambda_dispersion,
new_water_prop.length_scaling));
//dmax, dstep already in bohrs (so it doesn't need to be converted from nm)
double dstep = 0.25*nm;
for (distance=0.0*nm; distance<=dmax; distance += dstep) {
if ((distance >= ptransition - 0.5*nm) && (distance <= ptransition + 0.05*nm)) {
if (distance >= ptransition - 0.25*nm) {
dstep = 0.03*nm;
} else {
dstep = 0.08*nm;
}
} else {
dstep = 0.25*nm;
}
Lattice lat(Cartesian(width,0,0), Cartesian(0,ymax,0), Cartesian(0,0,zmax));
GridDescription gd(lat, 0.2);
printf("Grid is %d x %d x %d\n", gd.Nx, gd.Ny, gd.Nz);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinwall);
f = OfEffectivePotential(WaterSaft(new_water_prop.lengthscale,
new_water_prop.epsilonAB, new_water_prop.kappaAB,
new_water_prop.epsilon_dispersion,
new_water_prop.lambda_dispersion,
new_water_prop.length_scaling, mu_satp));
f = constrain(constraint, f);
printf("Diameter is %g bohr (%g nm)\n", diameter, diameter/nm);
printf("Distance between rods = %g bohr (%g nm)\n", distance, distance/nm);
potential = new_water_prop.liquid_density*constraint
+ 400*new_water_prop.vapor_density*VectorXd::Ones(gd.NxNyNz);
//potential = new_water_prop.liquid_density*VectorXd::Ones(gd.NxNyNz);
potential = -new_water_prop.kT*potential.cwise().log();
const double surface_tension = 5e-5; // crude guess from memory...
const double surfprecision = 1e-5*(4*M_PI*diameter)*width*surface_tension; // five digits accuracy
const double bulkprecision = 1e-12*fabs(EperCell); // but there's a limit on our precision for small rods
const double precision = bulkprecision + surfprecision;
printf("Precision limit from surface tension is to %g based on %g and %g\n",
precision, surfprecision, bulkprecision);
Minimizer min = Precision(precision, PreconditionedConjugateGradient(f, gd, new_water_prop.kT,
&potential,
QuadraticLineMinimizer));
const int numiters = 200;
for (int i=0;i<numiters && min.improve_energy(false);i++) {
fflush(stdout);
// {
// double peak = peak_memory()/1024.0/1024;
// double current = current_memory()/1024.0/1024;
// printf("Peak memory use is %g M (current is %g M)\n", peak, current);
// }
}
Grid potential2(gd);
Grid constraint2(gd);
constraint2.Set(notinmiddle);
potential2 = new_water_prop.liquid_density*(constraint2.cwise()*constraint)
+ 400*new_water_prop.vapor_density*VectorXd::Ones(gd.NxNyNz);
potential2 = -new_water_prop.kT*potential2.cwise().log();
Minimizer min2 = Precision(1e-12, PreconditionedConjugateGradient(f, gd, new_water_prop.kT,
&potential2,
QuadraticLineMinimizer));
for (int i=0;i<numiters && min2.improve_energy(false);i++) {
fflush(stdout);
// {
// double peak = peak_memory()/1024.0/1024;
// double current = current_memory()/1024.0/1024;
// printf("Peak memory use is %g M (current is %g M)\n", peak, current);
// }
}
char *plotnameslice = new char[1024];
snprintf(plotnameslice, 1024, "papers/water-saft/figs/four-rods-%04.1f-%04.2f.dat", diameter/nm, distance/nm);
printf("The bulk energy per cell should be %g\n", EperCell);
double energy;
if (min.energy() < min2.energy()) {
energy = (min.energy() - EperCell)/width;
Grid density(gd, EffectivePotentialToDensity()(new_water_prop.kT, gd, potential));
printf("Using liquid in middle initially.\n");
plot_grids_yz_directions(plotnameslice, density);
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
} else {
energy = (min2.energy() - EperCell)/width;
Grid density(gd, EffectivePotentialToDensity()(new_water_prop.kT, gd, potential2));
printf("Using vapor in middle initially.\n");
plot_grids_yz_directions(plotnameslice, density);
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
}
printf("Liquid energy is %.15g. Vapor energy is %.15g\n", min.energy(), min2.energy());
fprintf(o, "%g\t%.15g\n", distance/nm, energy);
//Grid entropy(gd, S(new_water_prop.kT, potential));
//Grid Xassoc(gd, X(new_water_prop.kT, density));
//plot_grids_y_direction(plotnameslice, density, energy_density, entropy, Xassoc);
//Grid energy_density(gd, f(new_water_prop.kT, gd, potential));
delete[] plotnameslice;
}
fclose(o);
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
}
int main(int argc, char *argv[]) {
clock_t start_time = clock();
if (argc > 1) {
if (sscanf(argv[1], "%lg", &diameter) != 1) {
printf("Got bad argument: %s\n", argv[1]);
return 1;
}
diameter *= nm;
using_default_diameter = false;
}
printf("Diameter is %g bohr = %g nm\n", diameter, diameter/nm);
const double padding = 1*nm;
xmax = ymax = zmax = diameter + 2*padding;
char *datname = (char *)malloc(1024);
sprintf(datname, "papers/hughes-saft/figs/sphere-%04.2fnm-energy.dat", diameter/nm);
Functional f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, 0));
double n_1atm = pressure_to_density(f, hughes_water_prop.kT, atmospheric_pressure,
0.001, 0.01);
double mu_satp = find_chemical_potential(f, hughes_water_prop.kT, n_1atm);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu_satp));
Functional S = OfEffectivePotential(EntropySaftFluid2(new_water_prop.lengthscale,
new_water_prop.epsilonAB,
new_water_prop.kappaAB,
new_water_prop.epsilon_dispersion,
new_water_prop.lambda_dispersion,
new_water_prop.length_scaling));
const double EperVolume = f(hughes_water_prop.kT, -hughes_water_prop.kT*log(n_1atm));
const double EperNumber = EperVolume/n_1atm;
const double SperNumber = S(hughes_water_prop.kT, -hughes_water_prop.kT*log(n_1atm))/n_1atm;
const double EperCell = EperVolume*(zmax*ymax*xmax - (M_PI/6)*diameter*diameter*diameter);
//for (diameter=0*nm; diameter<3.0*nm; diameter+= .1*nm) {
Lattice lat(Cartesian(xmax,0,0), Cartesian(0,ymax,0), Cartesian(0,0,zmax));
GridDescription gd(lat, 0.2);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinwall);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mu_satp));
f = constrain(constraint, f);
//constraint.epsNativeSlice("papers/hughes-saft/figs/sphere-constraint.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
//printf("Constraint has become a graph!\n");
potential = hughes_water_prop.liquid_density*constraint
+ 100*hughes_water_prop.vapor_density*VectorXd::Ones(gd.NxNyNz);
//potential = hughes_water_prop.liquid_density*VectorXd::Ones(gd.NxNyNz);
potential = -hughes_water_prop.kT*potential.cwise().log();
double energy;
{
const double surface_tension = 5e-5; // crude guess from memory...
const double surfprecision = 1e-4*M_PI*diameter*diameter*surface_tension; // four digits precision
const double bulkprecision = 1e-12*fabs(EperCell); // but there's a limit on our precision for small spheres
const double precision = bulkprecision + surfprecision;
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, hughes_water_prop.kT,
&potential,
QuadraticLineMinimizer));
printf("\nDiameter of sphere = %g bohr (%g nm)\n", diameter, diameter/nm);
const int numiters = 200;
for (int i=0;i<numiters && min.improve_energy(true);i++) {
//fflush(stdout);
//Grid density(gd, EffectivePotentialToDensity()(hughes_water_prop.kT, gd, potential));
//density.epsNativeSlice("papers/hughes-saft/figs/sphere.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
//sleep(3);
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
energy = min.energy();
printf("Total energy is %.15g\n", energy);
// Here we free the minimizer with its associated data structures.
}
{
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
double entropy = S.integral(hughes_water_prop.kT, potential);
Grid density(gd, EffectivePotentialToDensity()(hughes_water_prop.kT, gd, potential));
printf("Number of water molecules is %g\n", density.integrate());
printf("The bulk energy per cell should be %g\n", EperCell);
printf("The bulk energy based on number should be %g\n", EperNumber*density.integrate());
printf("The bulk entropy is %g/N\n", SperNumber);
Functional otherS = EntropySaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB,
hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling);
printf("The bulk entropy (haskell) = %g/N\n", otherS(hughes_water_prop.kT, n_1atm)/n_1atm);
//printf("My entropy is %g when I would expect %g\n", entropy, entropy - SperNumber*density.integrate());
double hentropy = otherS.integral(hughes_water_prop.kT, density);
otherS.print_summary(" ", hentropy, "total entropy");
printf("My haskell entropy is %g, when I would expect = %g, difference is %g\n", hentropy,
otherS(hughes_water_prop.kT, n_1atm)*density.integrate()/n_1atm,
hentropy - otherS(hughes_water_prop.kT, n_1atm)*density.integrate()/n_1atm);
FILE *o = fopen(datname, "w");
//fprintf(o, "%g\t%.15g\n", diameter/nm, energy - EperCell);
fprintf(o, "%g\t%.15g\t%.15g\t%.15g\t%.15g\n", diameter/nm, energy - EperNumber*density.integrate(), energy - EperCell,
hughes_water_prop.kT*(entropy - SperNumber*density.integrate()),
hughes_water_prop.kT*(hentropy - otherS(hughes_water_prop.kT, n_1atm)*density.integrate()/n_1atm));
fclose(o);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/hughes-saft/figs/sphere-%04.2f.dat", diameter/nm);
plot_grids_y_direction(plotname, density);
free(plotname);
//density.epsNativeSlice("papers/hughes-saft/figs/sphere.eps",
// Cartesian(0,ymax,0), Cartesian(0,0,zmax),
// Cartesian(0,ymax/2,zmax/2));
double peak = peak_memory()/1024.0/1024;
printf("Peak memory use is %g M\n", peak);
double oldN = density.integrate();
density = n_1atm*VectorXd::Ones(gd.NxNyNz);;
double hentropyb = otherS.integral(hughes_water_prop.kT, density);
printf("bulklike thingy has %g molecules\n", density.integrate());
otherS.print_summary(" ", hentropyb, "bulk-like entropy");
printf("entropy difference is %g\n", hentropy - hentropyb*oldN/density.integrate());
// }
clock_t end_time = clock();
double seconds = (end_time - start_time)/double(CLOCKS_PER_SEC);
double hours = seconds/60/60;
printf("Entire calculation took %.0f hours %.0f minutes\n", hours, 60*(hours-floor(hours)));
}
double run_walls(double eta, const char *name, Functional fhs, double teff) {
//printf("Filling fraction is %g with functional %s at temperature %g\n", eta, name, teff);
//fflush(stdout);
double kT = teff;
if (kT == 0) kT = 1;
Functional f = OfEffectivePotential(fhs);
const double zmax = width + 2*spacing;
Lattice lat(Cartesian(dw,0,0), Cartesian(0,dw,0), Cartesian(0,0,zmax));
GridDescription gd(lat, dx);
Grid constraint(gd);
constraint.Set(notinwall);
f = constrain(constraint, f);
// We reuse the potential, which should give us a better starting
// guess on each calculation.
static Grid *potential = 0;
if (strcmp(name, "hard") == 0) {
// start over for each potential
delete potential;
potential = 0;
}
if (!potential) {
potential = new Grid(gd);
*potential = (eta*constraint + 1e-4*eta*VectorXd::Ones(gd.NxNyNz))/(4*M_PI/3);
*potential = -kT*potential->cwise().log();
}
// FIXME below I use the HS energy because of issues with the actual
// functional.
const double approx_energy = fhs(kT, eta/(4*M_PI/3))*dw*dw*width;
const double precision = fabs(approx_energy*1e-5);
printf("\tMinimizing to %g absolute precision from %g from %g...\n", precision, approx_energy, kT);
fflush(stdout);
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, kT,
potential,
QuadraticLineMinimizer));
took("Setting up the variables");
for (int i=0;min.improve_energy(false) && i<100;i++) {
}
took("Doing the minimization");
min.print_info();
Grid density(gd, EffectivePotentialToDensity()(kT, gd, *potential));
//printf("# per area is %g at filling fraction %g\n", density.sum()*gd.dvolume/dw/dw, eta);
char *plotname = (char *)malloc(1024);
sprintf(plotname, "papers/fuzzy-fmt/figs/walls%s-%06.4f-%04.2f.dat", name, teff, eta);
z_plot(plotname, Grid(gd, 4*M_PI*density/3));
free(plotname);
{
GridDescription gdj = density.description();
double sep = gdj.dz*gdj.Lat.a3().norm();
int div = gdj.Nz;
int mid = int (div/2.0);
double Ntot_per_A = 0;
double mydist = 0;
for (int j=0; j<mid; j++){
Ntot_per_A += density(0,0,j)*sep;
mydist += sep;
}
double Extra_per_A = Ntot_per_A - eta/(4.0/3.0*M_PI)*width/2;
FILE *fout = fopen("papers/fuzzy-fmt/figs/wallsfillingfracInfo.txt", "a");
fprintf(fout, "walls%s-%04.2f.dat - If you want to match the bulk filling fraction of figs/walls%s-%04.2f.dat, than the number of extra spheres per area to add is %04.10f. So you'll want to multiply %04.2f by your cavity volume and divide by (4/3)pi. Then add %04.10f times the Area of your cavity to this number\n",
name, eta, name, eta, Extra_per_A, eta, Extra_per_A);
int wallslen = 20;
double Extra_spheres = (eta*wallslen*wallslen*wallslen/(4*M_PI/3) + Extra_per_A*wallslen*wallslen);
fprintf (fout, "For filling fraction %04.02f and walls of length %d you'll want to use %.0f spheres.\n\n", eta, wallslen, Extra_spheres);
fclose(fout);
}
{
//double peak = peak_memory()/1024.0/1024;
//double current = current_memory()/1024.0/1024;
//printf("Peak memory use is %g M (current is %g M)\n", peak, current);
}
took("Plotting stuff");
printf("density %g gives ff %g for eta = %g and T = %g\n", density(0,0,gd.Nz/2),
density(0,0,gd.Nz/2)*4*M_PI/3, eta, teff);
return density(0, 0, gd.Nz/2)*4*M_PI/3; // return bulk filling fraction
}
VecType center() const { return static_cast<Precision>(position + (size / Precision(2))); };
void run_with_eta(double eta, const char *name, Functional fhs) {
// Generates a data file for the pair distribution function, for filling fraction eta
// and distance of first sphere from wall of z0. Data saved in a table such that the
// columns are x values and rows are z1 values.
printf("Now starting run_with_eta with eta = %g name = %s\n",
eta, name);
Functional f = OfEffectivePotential(fhs + IdealGas());
double mu = find_chemical_potential(f, 1, eta/(4*M_PI/3));
f = OfEffectivePotential(fhs + IdealGas()
+ ChemicalPotential(mu));
Lattice lat(Cartesian(width,0,0), Cartesian(0,width,0), Cartesian(0,0,width));
GridDescription gd(lat, dx);
Grid potential(gd);
Grid constraint(gd);
constraint.Set(notinsphere);
f = constrain(constraint, f);
potential = (eta*constraint + 1e-4*eta*VectorXd::Ones(gd.NxNyNz))/(4*M_PI/3);
potential = -potential.cwise().log();
const double approx_energy = (fhs + IdealGas() + ChemicalPotential(mu))(1, eta/(4*M_PI/3))*uipow(width,3);
const double precision = fabs(approx_energy*1e-10);
//printf("Minimizing to %g absolute precision...\n", precision);
{ // Put mimizer in block so as to free it when we finish minimizing to save memory.
Minimizer min = Precision(precision,
PreconditionedConjugateGradient(f, gd, 1,
&potential,
QuadraticLineMinimizer));
for (int i=0;min.improve_energy(true) && i<100;i++) {
double peak = peak_memory()/1024.0/1024;
double current = current_memory()/1024.0/1024;
printf("Peak memory use is %g M (current is %g M)\n", peak, current);
fflush(stdout);
}
took("Doing the minimization");
}
Grid density(gd, EffectivePotentialToDensity()(1, gd, potential));
Grid gsigma(gd, gSigmaA(1.0)(1, gd, density));
Grid nA(gd, ShellConvolve(2)(1, density)/(4*M_PI*4));
Grid n3(gd, StepConvolve(1)(1, density));
Grid nbar_sokolowski(gd, StepConvolve(1.6)(1, density));
nbar_sokolowski /= (4.0/3.0*M_PI*ipow(1.6, 3));
// Create the walls directory if it doesn't exist.
if (mkdir("papers/pair-correlation/figs/walls", 0777) != 0 && errno != EEXIST) {
// We failed to create the directory, and it doesn't exist.
printf("Failed to create papers/pair-correlation/figs/walls: %s",
strerror(errno));
exit(1); // fail immediately with error code
}
// here you choose the values of z0 to use
// dx is the resolution at which we compute the density.
char *plotname = new char[4096];
for (double z0 = 2.1; z0 < 4.5; z0 += 2.1) {
// For each z0, we now pick one of our methods for computing the
// pair distribution function:
for (int version = 0; version < numplots; version++) {
sprintf(plotname,
"papers/pair-correlation/figs/triplet%s-%s-%04.2f-%1.2f.dat",
name, fun[version], eta, z0);
FILE *out = fopen(plotname,"w");
FILE *xfile = fopen("papers/pair-correlation/figs/triplet-x.dat","w");
FILE *zfile = fopen("papers/pair-correlation/figs/triplet-z.dat","w");
// the +1 for z0 and z1 are to shift the plot over, so that a sphere touching the wall
// is at z = 0, to match with the monte carlo data
const Cartesian r0(0,0,z0);
for (double x = 0; x < 4; x += dx) {
for (double z1 = -4; z1 <= 9; z1 += dx) {
const Cartesian r1(x,0,z1);
double g2 = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out, "%g\t", g3);
fprintf(xfile, "%g\t", x);
fprintf(zfile, "%g\t", z1);
}
fprintf(out, "\n");
fprintf(xfile, "\n");
fprintf(zfile, "\n");
}
fclose(out);
fclose(xfile);
fclose(zfile);
}
}
delete[] plotname;
took("Dumping the triplet dist plots");
const double ds = 0.01; // step size to use in path plots, FIXME increase for publication!
const double delta = .1; //this is the value of radius of the
//particle as it moves around the contact
//sphere on its path
char *plotname_path = new char[4096];
for (int version = 0; version < numplots; version++) {
sprintf(plotname_path,
"papers/pair-correlation/figs/triplet%s-path-%s-%04.2f.dat",
name, fun[version], eta);
FILE *out_path = fopen(plotname_path, "w");
if (!out_path) {
fprintf(stderr, "Unable to create file %s!\n", plotname_path);
return;
}
sprintf(plotname_path,
"papers/pair-correlation/figs/triplet-back-contact-%s-%04.2f.dat",
fun[version], eta);
FILE *out_back = fopen(plotname_path, "w");
if (!out_back) {
fprintf(stderr, "Unable to create file %s!\n", plotname_path);
return;
}
fprintf(out_path, "# unused\tg3\tz\tx\n");
fprintf(out_back, "# unused\tg3\tz\tx\n");
const Cartesian r0(0,0, 2.0+delta);
const double max_theta = M_PI*2.0/3;
for (double z = 7; z >= 2*(2.0 + delta); z-=ds) {
const Cartesian r1(0,0,z);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double z = -7; z <= -(2.0 + delta); z+=ds) {
const Cartesian r1(0,0,z);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
const double dtheta = ds/2;
for (double theta = 0; theta <= max_theta; theta += dtheta){
const Cartesian r1((2.0+delta)*sin(theta), 0, (2.0+delta)*(1+cos(theta)));
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double theta = 0; theta <= max_theta; theta += dtheta){
const Cartesian r1((2.0+delta)*sin(theta), 0,-(2.0+delta)*cos(theta));
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double x = (2.0+delta)*sqrt(3)/2; x<=6; x+=ds){
const Cartesian r1(x, 0, 1.0+delta/2);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
fclose(out_path);
fclose(out_back);
}
for (int version = 0; version < numplots; version++) {
sprintf(plotname_path,
"papers/pair-correlation/figs/triplet-path-inbetween-%s-%04.2f.dat",
fun[version], eta);
FILE *out_path = fopen(plotname_path, "w");
if (!out_path) {
fprintf(stderr, "Unable to create file %s!\n", plotname_path);
return;
}
sprintf(plotname_path,
"papers/pair-correlation/figs/triplet-back-inbetween-%s-%04.2f.dat",
fun[version], eta);
FILE *out_back = fopen(plotname_path, "w");
if (!out_back) {
fprintf(stderr, "Unable to create file %s!\n", plotname_path);
return;
}
fprintf(out_path, "# unused\tg3\tz\tx\n");
fprintf(out_back, "# unused\tg3\tz\tx\n");
const Cartesian r0(0,0, 4.0+2*delta);
const double max_theta = M_PI;
for (double z = 11; z >= 3*(2.0 + delta); z-=ds) {
const Cartesian r1(0,0,z);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double z = -10; z <= -(2.0 + delta); z+=ds) {
const Cartesian r1(0,0,z);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
const double dtheta = ds/2;
for (double theta = 0; theta <= max_theta; theta += dtheta){
const Cartesian r1((2.0+delta)*sin(theta), 0, (2.0+delta)*(2+cos(theta)));
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double theta = 0; theta <= max_theta; theta += dtheta){
const Cartesian r1((2.0+delta)*sin(theta), 0, -(2.0+delta)*cos(theta));
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
for (double x = 0; x>=-6; x-=ds){
const Cartesian r1(x, 0, 2.0+delta);
double g2_path = pairdists[version](gsigma, density, nA, n3, nbar_sokolowski, r0, r1);
double n_bulk = (3.0/4.0/M_PI)*eta;
double g3 = g2_path*density(r0)*density(r1)/n_bulk/n_bulk;
fprintf(out_path,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
fprintf(out_back,"0\t%g\t%g\t%g\n", g3, r1[2], r1[0]);
}
fclose(out_path);
fclose(out_back);
}
delete[] plotname_path;
}
int main(int argc, char **argv)
{
std::cout << "Hello, welcome to NeuralNetwork Testing program!!" << std::endl;
ThreeLayerNetwork initialNetwork = ThreeLayerNetwork::GetNewNetworkFromFile(); //LoadInitialNetwork();
ExampleContainer testExamples = LoadTestingExamples();
std::fstream* outputFile = GetOutputFile();
(*outputFile).setf(std::ios::fixed);
(*outputFile) << std::setprecision(3);
std::list<Example> examples = testExamples.GetExamples();
std::vector<int> A (testExamples.GetOutputSize(), 0); // expected 1, predicted 1
std::vector<int> B (testExamples.GetOutputSize(), 0); // expected 0, predicted 1
std::vector<int> C (testExamples.GetOutputSize(), 0); // expected 1, predicted 0
std::vector<int> D (testExamples.GetOutputSize(), 0); // expected 0, predicted 0
std::list<Example>::iterator ex;
for (ex = examples.begin(); ex != examples.end(); ex++)
{
initialNetwork.PropogateForward((*ex));
std::vector<bool> outputs = initialNetwork.GetOutputs();
std::vector<bool> expectedOutputs = ex->GetOutputs();
if (outputs.size() != expectedOutputs.size())
{
std::cerr << "Something weird happened - expectedOutputs size is not the same as the outputs size - this should have been ensured elsewhere!" << std::endl;
exit(-1);
}
for (int i = 0; i < outputs.size(); i++)
{
if (expectedOutputs[i] == true) //expected 1
{
if (outputs[i] == true) // predicted 1
{
A[i]++;
}
else // predicted 0
{
C[i]++;
}
}
else // expected 0
{
if (outputs[i] == true) // predicted 1
{
B[i]++;
}
else // predicted 0
{
D[i]++;
}
}
}
}
std::vector<double> OverallAccuracy (testExamples.GetOutputSize(), 0);
std::vector<double> Precision (testExamples.GetOutputSize(), 0);
std::vector<double> Recall (testExamples.GetOutputSize(), 0);
std::vector<double> F1 (testExamples.GetOutputSize(), 0);
for (int i = 0; i < testExamples.GetOutputSize(); i++)
{
OverallAccuracy[i] = ((double) A[i] + D[i])/(A[i] + B[i] + C[i] + D[i]);
Precision[i] = (double) A[i]/(A[i] + B[i]);
Recall[i] = (double) A[i]/(A[i] + C[i]);
F1[i] = (2*Precision[i]*Recall[i])/(Precision[i] + Recall[i]);
}
for (int i = 0; i < testExamples.GetOutputSize(); i++)
{
(*outputFile) << A[i] << " " << B[i] << " " << C[i] << " " << D[i] << " " << OverallAccuracy[i] << " " << Precision[i]
<< " " << Recall[i] << " " << F1[i] << std::endl;
}
int microA = std::accumulate(A.begin(), A.end(), 0);
int microB = std::accumulate(B.begin(), B.end(), 0);
int microC = std::accumulate(C.begin(), C.end(), 0);
int microD = std::accumulate(D.begin(), D.end(), 0);
double microOverallAccuracy = ((double) microA + microD)/(microA + microB + microC + microD);
double microPrecision = (double) microA/(microA + microB);
double microRecall = (double) microA/(microA + microC);
double microF1 = (2*microPrecision*microRecall)/(microPrecision + microRecall);
std::cout << std::accumulate(OverallAccuracy.begin(), OverallAccuracy.end(), 0) << std::endl;
double macroOverallAccuracy = std::accumulate(OverallAccuracy.begin(), OverallAccuracy.end(), 0.0)/ (double) OverallAccuracy.size();
double macroPrecision = std::accumulate(Precision.begin(), Precision.end(), 0.0)/ (double) Precision.size();
double macroRecall = std::accumulate(Recall.begin(), Recall.end(), 0.0)/ (double) Recall.size();
double macroF1 = (2*macroPrecision*macroRecall)/(macroPrecision + macroRecall);
(*outputFile) << microOverallAccuracy << " " << microPrecision << " " << microRecall << " " << microF1 << std::endl;
(*outputFile) << macroOverallAccuracy << " " << macroPrecision << " " << macroRecall << " " << macroF1 << std::endl;
outputFile->close();
}
