doublereal WaterPropsIAPWS::psat(doublereal temperature, int waterState) {
doublereal densLiq = -1.0, densGas = -1.0, delGRT = 0.0;
doublereal dp, pcorr;
if (temperature >= T_c) {
densGas = density(temperature, P_c, WATER_SUPERCRIT);
setState_TR(temperature, densGas);
return P_c;
}
doublereal p = psat_est(temperature);
bool conv = false;
for (int i = 0; i < 30; i++) {
if (method == 1) {
corr(temperature, p, densLiq, densGas, delGRT);
doublereal delV = M_water * (1.0/densLiq - 1.0/densGas);
dp = - delGRT * Rgas * temperature / delV;
} else {
corr1(temperature, p, densLiq, densGas, pcorr);
dp = pcorr - p;
}
p += dp;
if ((method == 1) && delGRT < 1.0E-8) {
conv = true;
break;
} else {
if (fabs(dp/p) < 1.0E-9) {
conv = true;
break;
}
}
}
// Put the fluid in the desired end condition
if (waterState == WATER_LIQUID) {
setState_TR(temperature, densLiq);
} else if (waterState == WATER_GAS) {
setState_TR(temperature, densGas);
} else {
throw Cantera::CanteraError("WaterPropsIAPWS::psat",
"unknown water state input: " + Cantera::int2str(waterState));
}
return p;
}
int main()
{
read_pars("input");
read_ensemble_pars(base_path,T,ibeta,nmass,mass,iml_un,nlights,data_list_file);
TH=L=T/2;
int ncombo=nmass*nmass;
//load all the corrs
double *buf=new double[4*ncombo*T*(njack+1)];
FILE *fin=open_file(combine("%s/%s",base_path,corr_name).c_str(),"r");
int stat=fread(buf,sizeof(double),4*ncombo*(njack+1)*T,fin);
if(stat!=4*ncombo*(njack+1)*T)
{
cerr<<"Error loading data!"<<endl;
exit(1);
}
jvec M(ncombo,njack);
jvec Z2(ncombo,njack);
//define minuit staff
TMinuit minu(2);
minu.SetPrintLevel(-1);
minu.SetFCN(chi2);
corr_fit=new double[TH+1];
corr_err=new double[TH+1];
int ic=0;
//fit each combo
for(int ims=0;ims<nmass;ims++)
for(int imc=0;imc<nmass;imc++)
{
int ic1=0+2*(imc+nmass*(0+2*ims));
int ic2=1+2*(imc+nmass*(1+2*ims));
printf("%d %d\n",ic1,ic2);
//take into account corr
jvec corr(T,njack);
jvec corr1(T,njack);
jvec corr2(T,njack);
corr1.put(buf+ic1*T*(njack+1));
corr2.put(buf+ic2*T*(njack+1));
corr=(corr1+corr2)/2;
//choose the index of the fitting interval
if(ims>=nlights) ifit_int=2;
else
if(imc>=nlights) ifit_int=1;
else ifit_int=0;
//simmetrize
corr=corr.simmetrized(parity);
int ttmin=tmin[ifit_int];
int ttmax=tmax[ifit_int];
jvec Mcor=effective_mass(corr),Z2cor(TH+1,njack);
jack Meff=constant_fit(Mcor,ttmin,ttmax);
for(int t=0;t<=TH;t++)
for(int ijack=0;ijack<=njack;ijack++)
Z2cor[t].data[ijack]=corr[t].data[ijack]/fun_fit(1,Meff[ijack],t);
jack Z2eff=constant_fit(Z2cor,ttmin,ttmax);
if(!isnan(Z2eff[0])) minu.DefineParameter(0,"Z2",Z2eff[0],Z2eff.err(),0,2*Z2eff[0]);
if(!isnan(Meff[0])) minu.DefineParameter(1,"M",Meff[0],Meff.err(),0,2*Meff[0]);
for(int t=tmin[ifit_int];t<=tmax[ifit_int];t++) corr_err[t]=corr.data[t].err();
//jacknife analysis
for(int ijack=0;ijack<njack+1;ijack++)
{
//copy data so that glob function may access it
for(int t=tmin[ifit_int];t<=tmax[ifit_int];t++) corr_fit[t]=corr.data[t].data[ijack];
//fit
double dum;
minu.Migrad();
minu.GetParameter(0,Z2.data[ic].data[ijack],dum);
minu.GetParameter(1,M.data[ic].data[ijack],dum);
}
//if((ims==iml_un||ims==nlights-1||ims==nlights||ims==nmass-1)&&
//(imc==iml_un||imc==nlights-1||imc==nlights||imc==nmass-1))
{
//plot eff mass
{
ofstream out(combine("eff_mass_plot_%02d_%02d.xmg",ims,imc).c_str());
out<<"@type xydy"<<endl;
out<<"@s0 line type 0"<<endl;
out<<Mcor<<endl;
out<<"&"<<endl;
out<<"@type xy"<<endl;
double av_mass=M[ic].med();
double er_mass=M[ic].err();
out<<tmin[ifit_int]<<" "<<av_mass-er_mass<<endl;
out<<tmax[ifit_int]<<" "<<av_mass-er_mass<<endl;
out<<tmax[ifit_int]<<" "<<av_mass+er_mass<<endl;
out<<tmin[ifit_int]<<" "<<av_mass+er_mass<<endl;
out<<tmin[ifit_int]<<" "<<av_mass-er_mass<<endl;
}
//plot fun
{
ofstream out(combine("fun_plot_%02d_%02d.xmg",ims,imc).c_str());
out<<"@type xydy"<<endl;
out<<"@s0 line type 0"<<endl;
out<<corr<<endl;
out<<"&"<<endl;
out<<"@type xy"<<endl;
for(int t=tmin[ifit_int];t<tmax[ifit_int];t++)
out<<t<<" "<<fun_fit(Z2[ic][njack],M[ic][njack],t)<<endl;
}
}
cout<<mass[ims]<<" "<<mass[imc]<<" "<<M[ic]<<" "<<Z2[ic]<<" "<<sqrt(Z2[ic])/(sinh(M[ic])*M[ic])*(mass[ims]+mass[imc])<<endl;
ic++;
}
ofstream out("fitted_mass.xmg");
out<<"@type xydy"<<endl;
for(int ims=0;ims<nmass;ims++)
{
//out<<"s0 line type 0"<<endl;
for(int imc=0;imc<nmass;imc++)
{
int ic=imc+nmass*ims;
out<<mass[imc]<<" "<<M[ic]<<endl;
}
out<<"&"<<endl;
}
M.write_to_binfile(out_file);
Z2.append_to_binfile(out_file);
return 0;
}