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7 * GROningen MAchine for Chemical Simulations
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33 * Groningen Machine for Chemical Simulation
42 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/utility/fatalerror.h"
46 #include "gromacs/fileio/strdb.h"
47 #include "gromacs/utility/futil.h"
51 int nener,nomega,nq; /* Number of entries in the table */
52 real *ener; /* Energy values */
53 real **omega; /* Omega values (energy dependent) */
54 real ***prob,***q; /* Probability and Q */
58 int nener,n2Ddata; /* Number of entries in the table */
59 real *ener; /* Energy values */
60 real **prob,**data; /* Probability and data (energy loss) */
63 static int realcomp(const void *a,const void *b)
77 static t_p2Ddata *read_p2Ddata(char *fn)
84 fprintf(stdout,"Going to read %s\n",fn);
85 fp = gmx_ffopen(fn,"r");
87 /* Allocate memory and set constants */
89 if (fscanf(fp,"%d%d",&p2Ddata->nener,&p2Ddata->n2Ddata) != 2)
90 gmx_fatal(FARGS,"I need two integers: nener, n in file %s",fn);
92 snew(p2Ddata->ener,p2Ddata->nener);
93 snew(p2Ddata->prob,p2Ddata->nener);
94 snew(p2Ddata->data,p2Ddata->nener);
96 /* Double loop to read data */
97 for(i=0; (i<p2Ddata->nener); i++) {
98 fprintf(stderr,"\rEnergy %d/%d",i+1,p2Ddata->nener);
99 snew(p2Ddata->prob[i],p2Ddata->n2Ddata);
100 snew(p2Ddata->data[i],p2Ddata->n2Ddata);
102 for(j=0; (j<p2Ddata->n2Ddata); j++) {
103 fscanf(fp,"%lf%lf%lf",&e,&p,&o);
105 /* Consistency check */
107 p2Ddata->ener[i] = e;
108 else if (fabs(p2Ddata->ener[i]-e) > 1e-6*e)
109 gmx_fatal(FARGS,"Inconsistent energy %f i=%d j=%d",e,i,j);
110 p2Ddata->prob[i][j] = p;
111 p2Ddata->data[i][j] = o;
113 /* There is some noise on the data, take it away by sorting,
114 * because otherwise binary search does not work.
115 * This is equivalent to shifting in the data slightly along the X-axis
116 * but better than linear search with the "real" data.
118 qsort(p2Ddata->data[i],p2Ddata->n2Ddata,sizeof(p2Ddata->data[0][0]),
121 fprintf(stderr,"\n");
128 static t_pq_inel *read_pq(char *fn)
135 fprintf(stdout,"Going to read %s\n",fn);
136 fp = gmx_ffopen(fn,"r");
138 /* Allocate memory and set constants */
140 if (fscanf(fp,"%d%d%d",&pq->nener,&pq->nomega,&pq->nq) != 3)
141 gmx_fatal(FARGS,"I need three integers: nener, nomega, nq in file %s",fn);
143 snew(pq->ener,pq->nener);
144 snew(pq->omega,pq->nener);
145 snew(pq->prob,pq->nener);
146 snew(pq->q,pq->nener);
148 /* Triple loop to read data */
149 for(i=0; (i<pq->nener); i++) {
150 fprintf(stderr,"\rEnergy %d/%d",i+1,pq->nener);
151 snew(pq->prob[i],pq->nomega);
152 snew(pq->q[i],pq->nomega);
153 snew(pq->omega[i],pq->nomega);
155 for(j=0; (j<pq->nomega); j++) {
156 snew(pq->prob[i][j],pq->nq);
157 snew(pq->q[i][j],pq->nq);
159 for(k=0; (k<pq->nq); k++) {
160 fscanf(fp,"%lf%lf%lf%lf",&e,&o,&p,&t);
162 /* Consistency check */
163 if ((j == 0) && (k == 0))
165 else if (fabs(pq->ener[i]-e) > 1e-6*e)
166 gmx_fatal(FARGS,"Inconsistent energy %f i=%d j=%d k=%d",e,i,j,k);
170 else if (fabs(pq->omega[i][j]-o) > 1e-6*o)
171 gmx_fatal(FARGS,"Inconsistent omega %f i=%d j=%d k=%d",o,i,j,k);
173 pq->prob[i][j][k] = p;
178 fprintf(stderr,"\n");
185 static int my_bsearch(real val,int ndata,real data[],gmx_bool bLower)
193 while ((ihi - ilo) > 1) {
195 if (data[imed] > val)
200 /* Now val should be in between data[ilo] and data[ihi] */
201 /* Decide which one is closest */
202 if (bLower || ((val-data[ilo]) <= (data[ihi]-val)))
208 static real interpolate2D(int nx,int ny,real *dx,real **data,
209 real x0,real fy,int nx0,int ny0)
213 fx = (x0-dx[nx0])/(dx[nx0+1]-dx[nx0]);
215 return (fx*fy*data[nx0][ny0] + fx*(1-fy)*data[nx0][ny0+1] +
216 (1-fx)*fy*data[nx0+1][ny0] + (1-fx)*(1-fy)*data[nx0+1][ny0+1]);
219 real get_omega(real ekin,int *seed,FILE *fp,char *fn)
221 static t_p2Ddata *p2Ddata = NULL;
226 p2Ddata = read_p2Ddata(fn);
228 /* Get energy index by binary search */
229 if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
231 if (eindex >= p2Ddata->nener)
232 gmx_fatal(FARGS,"eindex (%d) out of range (max %d) in get_omega",
233 eindex,p2Ddata->nener);
236 /* Start with random number */
239 /* Do binary search in the energy table */
240 if ((oindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],TRUE)) >= 0) {
242 if (oindex >= p2Ddata->n2Ddata)
243 gmx_fatal(FARGS,"oindex (%d) out of range (max %d) in get_omega",
244 oindex,p2Ddata->n2Ddata);
247 fy = ((r-p2Ddata->prob[eindex][oindex])/
248 (p2Ddata->prob[eindex][oindex+1]-p2Ddata->prob[eindex][oindex]));
249 ome = interpolate2D(p2Ddata->nener,p2Ddata->n2Ddata,p2Ddata->ener,
250 p2Ddata->data,ekin,fy,
252 /* ome = p2Ddata->data[eindex][oindex];*/
255 fprintf(fp,"%8.3f %8.3f\n",ome,r);
263 real get_theta_el(real ekin,int *seed,FILE *fp,char *fn)
265 static t_p2Ddata *p2Ddata = NULL;
270 p2Ddata = read_p2Ddata(fn);
272 /* Get energy index by binary search */
273 if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
275 /* Start with random number */
278 /* Do binary search in the energy table */
279 if ((tindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],FALSE)) >= 0) {
281 theta = p2Ddata->data[eindex][tindex];
284 fprintf(fp,"%8.3f %8.3f\n",theta,r);
292 real get_q_inel(real ekin,real omega,int *seed,FILE *fp,char *fn)
294 static t_pq_inel *pq = NULL;
295 int eindex,oindex,tindex;
301 /* Get energy index by binary search */
302 if ((eindex = my_bsearch(ekin,pq->nener,pq->ener,TRUE)) >= 0) {
304 if (eindex >= pq->nener)
305 gmx_fatal(FARGS,"eindex out of range (%d >= %d)",eindex,pq->nener);
308 /* Do binary search in the energy table */
309 if ((oindex = my_bsearch(omega,pq->nomega,pq->omega[eindex],FALSE)) >= 0) {
311 if (oindex >= pq->nomega)
312 gmx_fatal(FARGS,"oindex out of range (%d >= %d)",oindex,pq->nomega);
315 /* Start with random number */
318 if ((tindex = my_bsearch(r,pq->nq,pq->prob[eindex][oindex],FALSE)) >= 0) {
320 if (tindex >= pq->nq)
321 gmx_fatal(FARGS,"tindex out of range (%d >= %d)",tindex,pq->nq);
324 theta = pq->q[eindex][oindex][tindex];
327 fprintf(fp,"get_q_inel: %8.3f %8.3f\n",theta,r);
336 static int read_cross(char *fn,real **ener,real **cross,real factor)
342 fprintf(stdout,"Going to read %s\n",fn);
343 n = get_file(fn,&data);
345 /* Allocate memory */
348 for(i=j=0; (i<n); i++) {
349 if (sscanf(data[i],"%lf%lf",&e,&c) == 2) {
351 (*cross)[j] = c*factor;
358 fprintf(stderr,"There were %d empty lines in file %s\n",n-j,fn);
363 real cross_inel(real ekin,real rho,char *fn)
365 static real *ener = NULL;
366 static real *cross = NULL;
370 /* Read data at first call, convert A^2 to nm^2 */
372 ninel = read_cross(fn,&ener,&cross,rho*0.01);
374 /* Compute index with binary search */
375 if ((eindex = my_bsearch(ekin,ninel,ener,FALSE)) >= 0) {
378 gmx_fatal(FARGS,"ekin = %f, ener[0] = %f, ener[%d] = %f",ekin,
379 ener[0],ener[ninel-1]);
381 return cross[eindex];
387 real cross_el(real ekin,real rho,char *fn)
389 static real *ener = NULL;
390 static real *cross = NULL;
394 /* Read data at first call, convert A^2 to nm^2 */
396 nel = read_cross(fn,&ener,&cross,rho*0.01);
398 /* Compute index with binary search */
399 if ((eindex = my_bsearch(ekin,nel,ener,FALSE)) >= 0) {
402 gmx_fatal(FARGS,"ekin = %f, ener[0] = %f, ener[%d] = %f",ekin,
403 ener[0],ener[nel-1]);
406 return cross[eindex];
411 real band_ener(int *seed,FILE *fp,char *fn)
413 static real *ener = NULL;
414 static real *prob = NULL;
419 /* Read data at first call, misuse read_cross function */
421 nener = read_cross(fn,&ener,&prob,1.0);
425 if ((eindex = my_bsearch(r,nener,prob,FALSE)) >= 0) {
428 gmx_fatal(FARGS,"r = %f, prob[0] = %f, prob[%d] = %f",r,
429 prob[0],prob[nener-1]);
433 fprintf(fp,"%8.3f %8.3f\n",ener[eindex],r);
440 static void test_omega(FILE *fp,int *seed)
444 fprintf(fp,"Testing the energy loss tables\n");
445 for(i=0; (i<1000); i++) {
446 (void) get_omega(500*rando(seed),seed,fp,NULL);
450 static void test_q_inel(FILE *fp,int *seed)
454 fprintf(fp,"Testing the energy/omega dependent inelastic scattering q tables\n");
455 for(i=0; (i<1000); i++) {
456 (void) get_q_inel(500*rando(seed),400*rando(seed),seed,fp,NULL);
460 static void test_theta_el(FILE *fp,int *seed)
464 fprintf(fp,"Testing the energy dependent elastic scattering theta tables\n");
465 for(i=0; (i<1000); i++) {
466 (void) get_theta_el(500*rando(seed),seed,fp,NULL);
470 static void test_sigma_el(FILE *fp,real rho)
474 fprintf(fp,"Testing the elastic cross sections table\n");
475 for(i=0; (i<500); i++) {
476 fprintf(fp,"%3d %8.3f\n",i,cross_el(i,rho,NULL));
480 static void test_sigma_inel(FILE *fp,real rho)
484 fprintf(fp,"Testing the inelastic cross sections table\n");
485 for(i=0; (i<500); i++) {
486 fprintf(fp,"%3d %8.3f\n",i,cross_inel(i,rho,NULL));
490 static void test_band_ener(int *seed,FILE *fp)
494 for(i=0; (i<500); i++) {
495 band_ener(seed,fp,NULL);
499 void init_tables(int nfile,t_filenm fnm[],real rho)
505 (void) band_ener(&seed,NULL,opt2fn("-band",nfile,fnm));
506 (void) cross_el(ekin,rho,opt2fn("-sigel",nfile,fnm));
507 (void) cross_inel(ekin,rho,opt2fn("-sigin",nfile,fnm));
508 (void) get_theta_el(ekin,&seed,NULL,opt2fn("-thetael",nfile,fnm));
509 (void) get_omega(ekin,&seed,NULL,opt2fn("-eloss",nfile,fnm));
510 (void) get_q_inel(ekin,omega,&seed,NULL,opt2fn("-qtrans",nfile,fnm));
513 void test_tables(int *seed,char *fn,real rho)
520 test_q_inel(fp,seed);
521 test_theta_el(fp,seed);
522 test_sigma_el(fp,rho);
523 test_sigma_inel(fp,rho);
524 test_band_ener(seed,fp);