Spectral x,y-data fitting to the sum of surge functions and delay time.
f(x) = a1*x*exp(-k1*x) + a2*x*exp(-k2*x) + a3*x*exp(-k3*x) + ... where a and k parameters are larger than zero.
66 {
67 int verbose=0;
if(status!=NULL) verbose=status->
verbose;
68 if(verbose>0) printf("%s()\n", __func__);
69 else if(verbose>1) {
70 printf("%s(x, ", __func__);
71 if(x2==NULL) printf("null, y, "); else printf("x2, y, ");
72 if(w==NULL) printf("null"); else printf("w");
73 printf(" , %d, %.1e, %.1e, %d, %g, %g, %g, *k, *a, *dtEst, *yfit\n",
74 sNr, kMin, kMax, fNr, dtMin, dtMax, dtStep);
75 }
76 if(x==NULL || y==NULL) {
79 }
80 if(sNr<4) {
81 if(verbose>1) fprintf(stderr, "invalid number of samples\n");
84 }
85 if(fNr<4) {
86 if(verbose>1) fprintf(stderr, "invalid number of functions\n");
89 }
90 if(!(kMin>0.0) || !(kMax>kMin)) {
91 if(verbose>1) fprintf(stderr, "invalid k range\n");
94 }
95 double dtRange=dtMax-dtMin;
96 if(!(dtRange>=0.0) || (dtRange>0.0 && !(dtStep<0.2*dtRange))) {
97 if(verbose>1) fprintf(stderr, "invalid delay time settings\n");
100 }
101
102
103 double *lk, *la, *localp;
104 localp=(double*)malloc(sizeof(double)*fNr*2);
105 if(localp==NULL) {
108 }
109 lk=localp; la=localp+fNr;
110
111 if(verbose>2) printf("computing k values\n");
112 {
113 double r1, r2, s;
114 r1=log10(kMin); r2=log10(kMax); s=(r2-r1)/(double)(fNr-1);
115 if(verbose>3) printf(" r1 := %g\n r2 := %g\n s := %g\n", r1, r2, s);
116 for(int bi=0; bi<fNr; bi++) lk[bi]=pow(10.0, (double)bi*s+r1);
117 }
118
119
120
121 if(verbose>2) printf("allocating memory for LLSQ\n");
122 int nnls_n, nnls_m, nnls_index[fNr];
123 double *nnls_a[fNr], nnls_x[fNr], nnls_wp[fNr], *nnls_b, *nnls_zz, *nnls_mat, *dptr, nnls_r2;
124 nnls_n=fNr; nnls_m=sNr;
125 nnls_mat=(double*)malloc(((nnls_n+2)*nnls_m)*sizeof(double));
126 if(nnls_mat==NULL) {
127 free(localp);
130 }
131 dptr=nnls_mat;
132 for(int n=0; n<nnls_n; n++) {nnls_a[n]=dptr; dptr+=nnls_m;}
133 nnls_b=dptr; dptr+=nnls_m; nnls_zz=dptr;
134
135
136 double initDeltaT=dtMin;
137 if(dtMax>dtMin) initDeltaT=0.5*(dtMin+dtMax);
138 if(verbose>3) printf("initDeltaT := %g\n", initDeltaT);
139
140
141 if(verbose>2) printf("LLSQ fitting\n");
142 double bestDeltaT=initDeltaT;
143 double bestR2=nan("");
144 double deltaT=initDeltaT;
145 if(verbose>2) printf(" deltaT=%g\n", deltaT);
146 if(verbose>6) printf("filling data matrix\n");
147
148 for(int m=0; m<nnls_m; m++) nnls_b[m]=y[m];
149
150 int ret=0;
151 double p[3]={deltaT, 1.0, 0.0};
152 for(int n=0; n<nnls_n && !ret; n++) {
153 p[2]=lk[n];
154 if(x2!=NULL)
155 ret=
mfEvalFrameY(
"dmsurge", 3, p, nnls_m, x, x2, nnls_a[n], 0);
156 else
157 ret=
mfEvalY(
"dmsurge", 3, p, nnls_m, x, nnls_a[n], 0);
158 }
159 if(ret) {
160 free(nnls_mat); free(localp);
163 }
164
165 if(w!=NULL)
nnlsWght(nnls_n, nnls_m, nnls_a, nnls_b, w);
166
167 if(verbose>6) printf("applying NNLS\n");
168 ret=
nnls(nnls_a, nnls_m, nnls_n, nnls_b, nnls_x, &nnls_r2, nnls_wp, nnls_zz, nnls_index);
169 if(ret>1) {
170 free(nnls_mat); free(localp);
173 }
174 if(verbose>2) printf(" -> r2=%g\n", nnls_r2);
175 bestR2=nnls_r2;
176
177 for(int n=0; n<nnls_n; n++) la[n]=nnls_x[n];
178
179
180 deltaT=initDeltaT-dtStep;
181 while(dtStep>0.0 && deltaT>=dtMin) {
182 if(verbose>2) printf(" deltaT=%g\n", deltaT);
183 for(int m=0; m<nnls_m; m++) nnls_b[m]=y[m];
184 p[0]=deltaT;
185 for(int n=0; n<nnls_n && !ret; n++) {
186 p[2]=lk[n];
187 if(x2!=NULL)
188 ret=
mfEvalFrameY(
"dmsurge", 3, p, nnls_m, x, x2, nnls_a[n], 0);
189 else
190 ret=
mfEvalY(
"dmsurge", 3, p, nnls_m, x, nnls_a[n], 0);
191 }
192 if(ret) {
193 free(nnls_mat); free(localp);
196 }
197 if(w!=NULL)
nnlsWght(nnls_n, nnls_m, nnls_a, nnls_b, w);
198 int ret=
nnls(nnls_a, nnls_m, nnls_n, nnls_b, nnls_x, &nnls_r2, nnls_wp, nnls_zz, nnls_index);
199 if(ret>1) break;
200 if(verbose>2) printf(" -> r2=%g\n", nnls_r2);
201 if(nnls_r2<bestR2) {
202 bestR2=nnls_r2;
203 bestDeltaT=deltaT;
204 for(int n=0; n<nnls_n; n++) la[n]=nnls_x[n];
205 }
206 deltaT-=dtStep;
207 }
208
209 deltaT=initDeltaT+dtStep;
210 while(dtStep>0.0 && deltaT<=dtMax) {
211 if(verbose>2) printf(" deltaT=%g\n", deltaT);
212 for(int m=0; m<nnls_m; m++) nnls_b[m]=y[m];
213 p[0]=deltaT;
214
215
216 for(int n=0; n<nnls_n && !ret; n++) {
217 p[2]=lk[n];
218 if(x2!=NULL)
219 ret=
mfEvalFrameY(
"dmsurge", 3, p, nnls_m, x, x2, nnls_a[n], 0);
220 else
221 ret=
mfEvalY(
"dmsurge", 3, p, nnls_m, x, nnls_a[n], 0);
222 }
223 if(ret) {
224 free(nnls_mat); free(localp);
227 }
228
229 if(w!=NULL)
nnlsWght(nnls_n, nnls_m, nnls_a, nnls_b, w);
230 int ret=
nnls(nnls_a, nnls_m, nnls_n, nnls_b, nnls_x, &nnls_r2, nnls_wp, nnls_zz, nnls_index);
231
232 if(ret>1) break;
233 if(verbose>2) printf(" -> r2=%g\n", nnls_r2);
234 if(nnls_r2<bestR2) {
235 bestR2=nnls_r2;
236 bestDeltaT=deltaT;
237 for(int n=0; n<nnls_n; n++) la[n]=nnls_x[n];
238 }
239
240 deltaT+=dtStep;
241 }
242
243 free(nnls_mat);
244
245
246 if(yfit!=NULL) {
247 if(verbose>1) printf("computing yfit[]\n");
248 for(int m=0; m<nnls_m; m++) {
249 yfit[m]=0.0;
250 for(int n=0; n<nnls_n; n++)
251 if(la[n]>0.0)
252 yfit[m]+=la[n]*(x[m]+bestDeltaT)*exp(-lk[n]*(x[m]+bestDeltaT));
253 }
254 }
255
256
257 if(a!=NULL) for(int bi=0; bi<fNr; bi++) a[bi]=la[bi];
258 if(k!=NULL) for(int bi=0; bi<fNr; bi++) k[bi]=lk[bi];
259 free(localp);
260
261 if(dtEst!=NULL) *dtEst=bestDeltaT;
262
265}
int mfEvalY(const char *fid, const int parNr, const double *p, const int sampleNr, const double *x, double *y, const int verbose)
int mfEvalFrameY(const char *fid, const int parNr, const double *p, const int sampleNr, const double *x1, const double *x2, double *y, const int verbose)
int nnls(double **a, int m, int n, double *b, double *x, double *rnorm, double *wp, double *zzp, int *indexp)
int nnlsWght(int N, int M, double **A, double *b, double *weight)
void statusSet(TPCSTATUS *s, const char *func, const char *srcfile, int srcline, tpcerror error)
int verbose
Verbose level, used by statusPrint() etc.
@ TPCERROR_INVALID_VALUE
Invalid value.
@ TPCERROR_NO_SOLUTION
No solution.
@ TPCERROR_OUT_OF_MEMORY
Cannot allocate memory.
@ TPCERROR_NO_DATA
File contains no data.
@ TPCERROR_TOO_FEW
File contains too few samples.