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fitmrq.h
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fitmrq.h
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#ifndef FITMRQ_H
#define FITMRQ_H
#include "calculations.h"
#include "nr3.h"
// 200530
// - added constructors that take an ia vector
struct Fitmrq {
static const int NDONE=4, ITMAX=1000;
int ndat, ma, mfit;
VecDoub_I x, x2, y, volume, sig;
double tol;
void (*funcs)(const double, const double, VecDoub_I &, double &, VecDoub_O &);
double (*funcs2)(const double, const double, const std::vector<double> &);
VecBool ia;
MatDoub alpha;
VecDoub a;
MatDoub covar;
double chisq;
bool did_gauss_work;
Fitmrq(VecDoub_I &xx, VecDoub_I &xx2,VecDoub_I &yy, VecDoub_I & v,VecDoub_I &ssig, VecDoub_I &aa,
void funks(const double, const double, VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const double, const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), x2(xx2),y(yy), volume(v), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
for (int i=0;i<ma;i++)
ia[i] = true;
}
Fitmrq(VecDoub_I &xx, VecDoub_I &xx2,VecDoub_I &yy, VecDoub_I & v,VecDoub_I &ssig, VecDoub_I &aa, VecBool &iia,
void funks(const double, const double, VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const double, const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), x2(xx2),y(yy), volume(v), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
if (iia.size() == ia.size())
ia = iia;
else
for (int i=0;i<ma;i++)
ia[i] = true;
}
int fit() {
int j,k,l,iter,done=0;
double alamda=.001,ochisq;
VecDoub atry(ma),beta(ma),da(ma);
mfit=0;
for (j=0;j<ma;j++) if (ia[j]) mfit++;
MatDoub oneda(mfit,1), temp(mfit,mfit);
mrqcof(a,alpha,beta);
for (j=0;j<ma;j++) atry[j]=a[j];
ochisq=chisq;
for (iter=0;iter<ITMAX;iter++) {
if (done==NDONE) alamda=0.;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=alpha[j][k];
covar[j][j]=alpha[j][j]*(1.0+alamda);
for (k=0;k<mfit;k++) temp[j][k]=covar[j][k];
oneda[j][0]=beta[j];
}
did_gauss_work=gaussj(temp,oneda);
if (did_gauss_work==false)
return 1;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=temp[j][k];
da[j]=oneda[j][0];
}
if (done==NDONE) {
covsrt(covar);
covsrt(alpha);
return 0;
}
for (j=0,l=0;l<ma;l++)
if (ia[l]) atry[l]=a[l]+da[j++];
mrqcof(atry,covar,da);
if (fabs(chisq-ochisq) < std::max(tol,tol*chisq)) done++;
if (chisq < ochisq) {
alamda *= 0.1;
ochisq=chisq;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) alpha[j][k]=covar[j][k];
beta[j]=da[j];
}
for (l=0;l<ma;l++) a[l]=atry[l];
} else {
alamda *= 10.0;
chisq=ochisq;
}
}
return 2; // too many iterations
}
void mrqcof(VecDoub_I &a, MatDoub_O &alpha, VecDoub_O &beta) {
int i,j,k,l,m;
double ymod,wt,sig2i,dy;
VecDoub dyda(ma);
for (j=0;j<mfit;j++) {
for (k=0;k<=j;k++) alpha[j][k]=0.0;
beta[j]=0.;
}
chisq=0.;
for (i=0;i<ndat;i++) {
funcs(x[i], x2[i],a,ymod,dyda);
sig2i=1.0/(sig[i]*sig[i]);
dy=y[i]-ymod;
for (j=0,l=0;l<ma;l++) {
if (ia[l]) {
wt=dyda[l]*sig2i;
for (k=0,m=0;m<l+1;m++)
if (ia[m]) alpha[j][k++] += wt*dyda[m];
beta[j++] += dy*wt;
}
}
chisq += dy*dy*sig2i;
}
for (j=1;j<mfit;j++)
for (k=0;k<j;k++) alpha[k][j]=alpha[j][k];
}
void covsrt(MatDoub_IO &covar) {
int i,j,k;
for (i=mfit;i<ma;i++)
for (j=0;j<i+1;j++) covar[i][j]=covar[j][i]=0.0;
k=mfit-1;
for (j=ma-1;j>=0;j--) {
if (ia[j]) {
for (i=0;i<ma;i++) std::swap(covar[i][k],covar[i][j]);
for (i=0;i<ma;i++) std::swap(covar[k][i],covar[j][i]);
k--;
}
}
}
std::vector<std::vector<double>> plot(){
std::vector<std::vector<double>> data{std::vector<double>{},std::vector<double>{}};
double volume_step{},x1_stock{};
volume_step=(volume.back()-volume[0])/999;
x1_stock=(x.back()*volume.back()-x[0]*volume[0])/(volume.back()-volume[0]);
double y_calc;
for (int i=0;i<1000;i++){
double x1{(x[0]*volume[0]+i*x1_stock*volume_step) / (volume[0]+i*volume_step)};
double x_prot{(x2[0]*volume[0])/(volume[0]+i*volume_step)};
y_calc=funcs2(x1,x_prot,a);
data[1].push_back(y_calc);
data[0].push_back(x1);
}
return data;
}
};
struct Fitmrq2 {
static const int NDONE=4, ITMAX=1000;
int ndat, ma, mfit;
VecDoub_I x, x2,x3, y, volume, sig;
double tol;
void (*funcs)(const double, const double, const double, VecDoub_I &, double &, VecDoub_O &);
double (*funcs2)(const double, const double, const double,const std::vector<double> &);
VecBool ia;
MatDoub alpha;
VecDoub a;
MatDoub covar;
double chisq;
bool did_gauss_work;
Fitmrq2(VecDoub_I &xx, VecDoub_I &xx2,VecDoub_I &xx3,VecDoub_I &yy, VecDoub_I & v,VecDoub_I &ssig, VecDoub_I &aa,
void funks(const double, const double, const double,VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const double, const double,const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), x2(xx2),x3(xx3),y(yy), volume(v), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
for (int i=0;i<ma;i++)
ia[i] = true;
}
Fitmrq2(VecDoub_I &xx, VecDoub_I &xx2,VecDoub_I &xx3,VecDoub_I &yy, VecDoub_I & v,VecDoub_I &ssig, VecDoub_I &aa, VecBool &iia,
void funks(const double, const double, const double,VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const double, const double,const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), x2(xx2),x3(xx3),y(yy), volume(v), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
if (iia.size() == ia.size())
ia = iia;
else
for (int i=0;i<ma;i++)
ia[i] = true;
}
int fit() {
int j,k,l,iter,done=0;
double alamda=.001,ochisq;
VecDoub atry(ma),beta(ma),da(ma);
mfit=0;
for (j=0;j<ma;j++) if (ia[j]) mfit++;
MatDoub oneda(mfit,1), temp(mfit,mfit);
mrqcof(a,alpha,beta);
for (j=0;j<ma;j++) atry[j]=a[j];
ochisq=chisq;
for (iter=0;iter<ITMAX;iter++) {
if (done==NDONE) alamda=0.;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=alpha[j][k];
covar[j][j]=alpha[j][j]*(1.0+alamda);
for (k=0;k<mfit;k++) temp[j][k]=covar[j][k];
oneda[j][0]=beta[j];
}
did_gauss_work=gaussj(temp,oneda);
if (did_gauss_work==false)
return 1;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=temp[j][k];
da[j]=oneda[j][0];
}
if (done==NDONE) {
covsrt(covar);
covsrt(alpha);
return 0;
}
for (j=0,l=0;l<ma;l++)
if (ia[l]) atry[l]=a[l]+da[j++];
mrqcof(atry,covar,da);
if (fabs(chisq-ochisq) < std::max(tol,tol*chisq)) done++;
if (chisq < ochisq) {
alamda *= 0.1;
ochisq=chisq;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) alpha[j][k]=covar[j][k];
beta[j]=da[j];
}
for (l=0;l<ma;l++) a[l]=atry[l];
} else {
alamda *= 10.0;
chisq=ochisq;
}
}
return 2; // too many iterations
}
void mrqcof(VecDoub_I &a, MatDoub_O &alpha, VecDoub_O &beta) {
int i,j,k,l,m;
double ymod,wt,sig2i,dy;
VecDoub dyda(ma);
for (j=0;j<mfit;j++) {
for (k=0;k<=j;k++) alpha[j][k]=0.0;
beta[j]=0.;
}
chisq=0.;
for (i=0;i<ndat;i++) {
funcs(x[i], x2[i], x3[i],a,ymod,dyda);
sig2i=1.0/(sig[i]*sig[i]);
dy=y[i]-ymod;
for (j=0,l=0;l<ma;l++) {
if (ia[l]) {
wt=dyda[l]*sig2i;
for (k=0,m=0;m<l+1;m++)
if (ia[m]) alpha[j][k++] += wt*dyda[m];
beta[j++] += dy*wt;
}
}
chisq += dy*dy*sig2i;
}
for (j=1;j<mfit;j++)
for (k=0;k<j;k++) alpha[k][j]=alpha[j][k];
}
void covsrt(MatDoub_IO &covar) {
int i,j,k;
for (i=mfit;i<ma;i++)
for (j=0;j<i+1;j++) covar[i][j]=covar[j][i]=0.0;
k=mfit-1;
for (j=ma-1;j>=0;j--) {
if (ia[j]) {
for (i=0;i<ma;i++) std::swap(covar[i][k],covar[i][j]);
for (i=0;i<ma;i++) std::swap(covar[k][i],covar[j][i]);
k--;
}
}
}
std::vector<std::vector<double>> plot(){
std::vector<std::vector<double>> data{std::vector<double>{},std::vector<double>{}};
double volume_step{},x1_stock{};
volume_step=(volume.back()-volume[0])/999;
x1_stock=(x.back()*volume.back()-x[0]*volume[0])/(volume.back()-volume[0]);
double y_calc;
for (int i=0;i<1000;i++){
double x1{(x[0]*volume[0]+i*x1_stock*volume_step) / (volume[0]+i*volume_step)};
double x_prot{(x2[0]*volume[0])/(volume[0]+i*volume_step)};
double x_comp{x3[0]*volume[0]/(volume[0]+i*volume_step)};
y_calc=funcs2(x1,x_prot,x_comp,a);
data[1].push_back(y_calc);
data[0].push_back(x1);
}
return data;
}
};
struct Fitmrq3 {
static const int NDONE=4, ITMAX=1000;
int ndat, ma, mfit;
VecDoub_I x, y, sig;
double tol;
void (*funcs)(const double, VecDoub_I &, double &, VecDoub_O &);
double (*funcs2)(const double, const std::vector<double> &);
VecBool ia;
MatDoub alpha;
VecDoub a;
MatDoub covar;
double chisq;
bool did_gauss_work;
Fitmrq3(VecDoub_I &xx, VecDoub_I &yy,VecDoub_I &ssig, VecDoub_I &aa,
void funks(const double, VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), y(yy), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
for (int i=0;i<ma;i++)
ia[i] = true;
}
Fitmrq3(VecDoub_I &xx, VecDoub_I &yy,VecDoub_I &ssig, VecDoub_I &aa, VecBool &iia,
void funks(const double, VecDoub_I &, double &, VecDoub_O &), double funks2(const double, const std::vector<double> &),
const double TOL=1.e-3) : ndat(xx.size()), ma(aa.size()), x(xx), y(yy), sig(ssig),
tol(TOL), funcs(funks), funcs2(funks2),ia(ma), alpha(ma,ma), a(aa), covar(ma,ma) {
if (iia.size() == ia.size())
ia = iia;
else
for (int i=0;i<ma;i++)
ia[i] = true;
}
void hold(const int i, const double val) {ia[i]=false; a[i]=val;}
void free(const int i) {ia[i]=true;}
int fit() {
int j,k,l,iter,done=0;
double alamda=.001,ochisq;
VecDoub atry(ma),beta(ma),da(ma);
mfit=0;
for (j=0;j<ma;j++) if (ia[j]) mfit++;
MatDoub oneda(mfit,1), temp(mfit,mfit);
mrqcof(a,alpha,beta);
for (j=0;j<ma;j++) atry[j]=a[j];
ochisq=chisq;
for (iter=0;iter<ITMAX;iter++) {
if (done==NDONE) alamda=0.;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=alpha[j][k];
covar[j][j]=alpha[j][j]*(1.0+alamda);
for (k=0;k<mfit;k++) temp[j][k]=covar[j][k];
oneda[j][0]=beta[j];
}
did_gauss_work=gaussj(temp,oneda);
if (did_gauss_work==false)
return 1;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) covar[j][k]=temp[j][k];
da[j]=oneda[j][0];
}
if (done==NDONE) {
covsrt(covar);
covsrt(alpha);
return 0;
}
for (j=0,l=0;l<ma;l++)
if (ia[l]) atry[l]=a[l]+da[j++];
mrqcof(atry,covar,da);
if (fabs(chisq-ochisq) < std::max(tol,tol*chisq)) done++;
if (chisq < ochisq) {
alamda *= 0.1;
ochisq=chisq;
for (j=0;j<mfit;j++) {
for (k=0;k<mfit;k++) alpha[j][k]=covar[j][k];
beta[j]=da[j];
}
for (l=0;l<ma;l++) a[l]=atry[l];
} else {
alamda *= 10.0;
chisq=ochisq;
}
}
return 2;
}
void mrqcof(VecDoub_I &a, MatDoub_O &alpha, VecDoub_O &beta) {
int i,j,k,l,m;
double ymod,wt,sig2i,dy;
VecDoub dyda(ma);
for (j=0;j<mfit;j++) {
for (k=0;k<=j;k++) alpha[j][k]=0.0;
beta[j]=0.;
}
chisq=0.;
for (i=0;i<ndat;i++) {
funcs(x[i],a,ymod,dyda);
sig2i=1.0/(sig[i]*sig[i]);
dy=y[i]-ymod;
for (j=0,l=0;l<ma;l++) {
if (ia[l]) {
wt=dyda[l]*sig2i;
for (k=0,m=0;m<l+1;m++)
if (ia[m]) alpha[j][k++] += wt*dyda[m];
beta[j++] += dy*wt;
}
}
chisq += dy*dy*sig2i;
}
for (j=1;j<mfit;j++)
for (k=0;k<j;k++) alpha[k][j]=alpha[j][k];
}
void covsrt(MatDoub_IO &covar) {
unsigned int i,j,k;
for (i=unsigned(mfit);i<unsigned(ma);i++)
for (j=0;j<i+1;j++) covar[i][j]=covar[j][i]=0.0;
k=mfit-1;
for (j=ma-1;j>=0;j--) {
if (ia[j]) {
for (i=0;i<ma;i++) std::swap(covar[i][k],covar[i][j]);
for (i=0;i<ma;i++) std::swap(covar[k][i],covar[j][i]);
k--;
}
}
}
std::vector<std::vector<double>> plot(){
std::vector<std::vector<double>> data{std::vector<double>{},std::vector<double>{}};
double y_calc;
for (unsigned int i=0;i<x.size();i++){
y_calc=funcs2(x[i], a);
data[1].push_back(y_calc);
data[0].push_back(x[i]);
}
return data;
}
};
#endif