3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2008, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Groningen Machine for Chemical Simulation
45 #include "gmx_fatal.h"
48 #include "gromacs/fileio/futil.h"
53 int nener,nomega,nq; /* Number of entries in the table */
54 real *ener; /* Energy values */
55 real **omega; /* Omega values (energy dependent) */
56 real ***prob,***q; /* Probability and Q */
60 int nener,n2Ddata; /* Number of entries in the table */
61 real *ener; /* Energy values */
62 real **prob,**data; /* Probability and data (energy loss) */
65 static int realcomp(const void *a,const void *b)
79 static t_p2Ddata *read_p2Ddata(char *fn)
86 fprintf(stdout,"Going to read %s\n",fn);
89 /* Allocate memory and set constants */
91 if (fscanf(fp,"%d%d",&p2Ddata->nener,&p2Ddata->n2Ddata) != 2)
92 gmx_fatal(FARGS,"I need two integers: nener, n in file %s",fn);
94 snew(p2Ddata->ener,p2Ddata->nener);
95 snew(p2Ddata->prob,p2Ddata->nener);
96 snew(p2Ddata->data,p2Ddata->nener);
98 /* Double loop to read data */
99 for(i=0; (i<p2Ddata->nener); i++) {
100 fprintf(stderr,"\rEnergy %d/%d",i+1,p2Ddata->nener);
101 snew(p2Ddata->prob[i],p2Ddata->n2Ddata);
102 snew(p2Ddata->data[i],p2Ddata->n2Ddata);
104 for(j=0; (j<p2Ddata->n2Ddata); j++) {
105 fscanf(fp,"%lf%lf%lf",&e,&p,&o);
107 /* Consistency check */
109 p2Ddata->ener[i] = e;
110 else if (fabs(p2Ddata->ener[i]-e) > 1e-6*e)
111 gmx_fatal(FARGS,"Inconsistent energy %f i=%d j=%d",e,i,j);
112 p2Ddata->prob[i][j] = p;
113 p2Ddata->data[i][j] = o;
115 /* There is some noise on the data, take it away by sorting,
116 * because otherwise binary search does not work.
117 * This is equivalent to shifting in the data slightly along the X-axis
118 * but better than linear search with the "real" data.
120 qsort(p2Ddata->data[i],p2Ddata->n2Ddata,sizeof(p2Ddata->data[0][0]),
123 fprintf(stderr,"\n");
130 static t_pq_inel *read_pq(char *fn)
137 fprintf(stdout,"Going to read %s\n",fn);
140 /* Allocate memory and set constants */
142 if (fscanf(fp,"%d%d%d",&pq->nener,&pq->nomega,&pq->nq) != 3)
143 gmx_fatal(FARGS,"I need three integers: nener, nomega, nq in file %s",fn);
145 snew(pq->ener,pq->nener);
146 snew(pq->omega,pq->nener);
147 snew(pq->prob,pq->nener);
148 snew(pq->q,pq->nener);
150 /* Triple loop to read data */
151 for(i=0; (i<pq->nener); i++) {
152 fprintf(stderr,"\rEnergy %d/%d",i+1,pq->nener);
153 snew(pq->prob[i],pq->nomega);
154 snew(pq->q[i],pq->nomega);
155 snew(pq->omega[i],pq->nomega);
157 for(j=0; (j<pq->nomega); j++) {
158 snew(pq->prob[i][j],pq->nq);
159 snew(pq->q[i][j],pq->nq);
161 for(k=0; (k<pq->nq); k++) {
162 fscanf(fp,"%lf%lf%lf%lf",&e,&o,&p,&t);
164 /* Consistency check */
165 if ((j == 0) && (k == 0))
167 else if (fabs(pq->ener[i]-e) > 1e-6*e)
168 gmx_fatal(FARGS,"Inconsistent energy %f i=%d j=%d k=%d",e,i,j,k);
172 else if (fabs(pq->omega[i][j]-o) > 1e-6*o)
173 gmx_fatal(FARGS,"Inconsistent omega %f i=%d j=%d k=%d",o,i,j,k);
175 pq->prob[i][j][k] = p;
180 fprintf(stderr,"\n");
187 static int my_bsearch(real val,int ndata,real data[],gmx_bool bLower)
195 while ((ihi - ilo) > 1) {
197 if (data[imed] > val)
202 /* Now val should be in between data[ilo] and data[ihi] */
203 /* Decide which one is closest */
204 if (bLower || ((val-data[ilo]) <= (data[ihi]-val)))
210 static real interpolate2D(int nx,int ny,real *dx,real **data,
211 real x0,real fy,int nx0,int ny0)
215 fx = (x0-dx[nx0])/(dx[nx0+1]-dx[nx0]);
217 return (fx*fy*data[nx0][ny0] + fx*(1-fy)*data[nx0][ny0+1] +
218 (1-fx)*fy*data[nx0+1][ny0] + (1-fx)*(1-fy)*data[nx0+1][ny0+1]);
221 real get_omega(real ekin,int *seed,FILE *fp,char *fn)
223 static t_p2Ddata *p2Ddata = NULL;
228 p2Ddata = read_p2Ddata(fn);
230 /* Get energy index by binary search */
231 if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
233 if (eindex >= p2Ddata->nener)
234 gmx_fatal(FARGS,"eindex (%d) out of range (max %d) in get_omega",
235 eindex,p2Ddata->nener);
238 /* Start with random number */
241 /* Do binary search in the energy table */
242 if ((oindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],TRUE)) >= 0) {
244 if (oindex >= p2Ddata->n2Ddata)
245 gmx_fatal(FARGS,"oindex (%d) out of range (max %d) in get_omega",
246 oindex,p2Ddata->n2Ddata);
249 fy = ((r-p2Ddata->prob[eindex][oindex])/
250 (p2Ddata->prob[eindex][oindex+1]-p2Ddata->prob[eindex][oindex]));
251 ome = interpolate2D(p2Ddata->nener,p2Ddata->n2Ddata,p2Ddata->ener,
252 p2Ddata->data,ekin,fy,
254 /* ome = p2Ddata->data[eindex][oindex];*/
257 fprintf(fp,"%8.3f %8.3f\n",ome,r);
265 real get_theta_el(real ekin,int *seed,FILE *fp,char *fn)
267 static t_p2Ddata *p2Ddata = NULL;
272 p2Ddata = read_p2Ddata(fn);
274 /* Get energy index by binary search */
275 if ((eindex = my_bsearch(ekin,p2Ddata->nener,p2Ddata->ener,TRUE)) >= 0) {
277 /* Start with random number */
280 /* Do binary search in the energy table */
281 if ((tindex = my_bsearch(r,p2Ddata->n2Ddata,p2Ddata->prob[eindex],FALSE)) >= 0) {
283 theta = p2Ddata->data[eindex][tindex];
286 fprintf(fp,"%8.3f %8.3f\n",theta,r);
294 real get_q_inel(real ekin,real omega,int *seed,FILE *fp,char *fn)
296 static t_pq_inel *pq = NULL;
297 int eindex,oindex,tindex;
303 /* Get energy index by binary search */
304 if ((eindex = my_bsearch(ekin,pq->nener,pq->ener,TRUE)) >= 0) {
306 if (eindex >= pq->nener)
307 gmx_fatal(FARGS,"eindex out of range (%d >= %d)",eindex,pq->nener);
310 /* Do binary search in the energy table */
311 if ((oindex = my_bsearch(omega,pq->nomega,pq->omega[eindex],FALSE)) >= 0) {
313 if (oindex >= pq->nomega)
314 gmx_fatal(FARGS,"oindex out of range (%d >= %d)",oindex,pq->nomega);
317 /* Start with random number */
320 if ((tindex = my_bsearch(r,pq->nq,pq->prob[eindex][oindex],FALSE)) >= 0) {
322 if (tindex >= pq->nq)
323 gmx_fatal(FARGS,"tindex out of range (%d >= %d)",tindex,pq->nq);
326 theta = pq->q[eindex][oindex][tindex];
329 fprintf(fp,"get_q_inel: %8.3f %8.3f\n",theta,r);
338 static int read_cross(char *fn,real **ener,real **cross,real factor)
344 fprintf(stdout,"Going to read %s\n",fn);
345 n = get_file(fn,&data);
347 /* Allocate memory */
350 for(i=j=0; (i<n); i++) {
351 if (sscanf(data[i],"%lf%lf",&e,&c) == 2) {
353 (*cross)[j] = c*factor;
360 fprintf(stderr,"There were %d empty lines in file %s\n",n-j,fn);
365 real cross_inel(real ekin,real rho,char *fn)
367 static real *ener = NULL;
368 static real *cross = NULL;
372 /* Read data at first call, convert A^2 to nm^2 */
374 ninel = read_cross(fn,&ener,&cross,rho*0.01);
376 /* Compute index with binary search */
377 if ((eindex = my_bsearch(ekin,ninel,ener,FALSE)) >= 0) {
380 gmx_fatal(FARGS,"ekin = %f, ener[0] = %f, ener[%d] = %f",ekin,
381 ener[0],ener[ninel-1]);
383 return cross[eindex];
389 real cross_el(real ekin,real rho,char *fn)
391 static real *ener = NULL;
392 static real *cross = NULL;
396 /* Read data at first call, convert A^2 to nm^2 */
398 nel = read_cross(fn,&ener,&cross,rho*0.01);
400 /* Compute index with binary search */
401 if ((eindex = my_bsearch(ekin,nel,ener,FALSE)) >= 0) {
404 gmx_fatal(FARGS,"ekin = %f, ener[0] = %f, ener[%d] = %f",ekin,
405 ener[0],ener[nel-1]);
408 return cross[eindex];
413 real band_ener(int *seed,FILE *fp,char *fn)
415 static real *ener = NULL;
416 static real *prob = NULL;
421 /* Read data at first call, misuse read_cross function */
423 nener = read_cross(fn,&ener,&prob,1.0);
427 if ((eindex = my_bsearch(r,nener,prob,FALSE)) >= 0) {
430 gmx_fatal(FARGS,"r = %f, prob[0] = %f, prob[%d] = %f",r,
431 prob[0],prob[nener-1]);
435 fprintf(fp,"%8.3f %8.3f\n",ener[eindex],r);
442 static void test_omega(FILE *fp,int *seed)
446 fprintf(fp,"Testing the energy loss tables\n");
447 for(i=0; (i<1000); i++) {
448 (void) get_omega(500*rando(seed),seed,fp,NULL);
452 static void test_q_inel(FILE *fp,int *seed)
456 fprintf(fp,"Testing the energy/omega dependent inelastic scattering q tables\n");
457 for(i=0; (i<1000); i++) {
458 (void) get_q_inel(500*rando(seed),400*rando(seed),seed,fp,NULL);
462 static void test_theta_el(FILE *fp,int *seed)
466 fprintf(fp,"Testing the energy dependent elastic scattering theta tables\n");
467 for(i=0; (i<1000); i++) {
468 (void) get_theta_el(500*rando(seed),seed,fp,NULL);
472 static void test_sigma_el(FILE *fp,real rho)
476 fprintf(fp,"Testing the elastic cross sections table\n");
477 for(i=0; (i<500); i++) {
478 fprintf(fp,"%3d %8.3f\n",i,cross_el(i,rho,NULL));
482 static void test_sigma_inel(FILE *fp,real rho)
486 fprintf(fp,"Testing the inelastic cross sections table\n");
487 for(i=0; (i<500); i++) {
488 fprintf(fp,"%3d %8.3f\n",i,cross_inel(i,rho,NULL));
492 static void test_band_ener(int *seed,FILE *fp)
496 for(i=0; (i<500); i++) {
497 band_ener(seed,fp,NULL);
501 void init_tables(int nfile,t_filenm fnm[],real rho)
507 (void) band_ener(&seed,NULL,opt2fn("-band",nfile,fnm));
508 (void) cross_el(ekin,rho,opt2fn("-sigel",nfile,fnm));
509 (void) cross_inel(ekin,rho,opt2fn("-sigin",nfile,fnm));
510 (void) get_theta_el(ekin,&seed,NULL,opt2fn("-thetael",nfile,fnm));
511 (void) get_omega(ekin,&seed,NULL,opt2fn("-eloss",nfile,fnm));
512 (void) get_q_inel(ekin,omega,&seed,NULL,opt2fn("-qtrans",nfile,fnm));
515 void test_tables(int *seed,char *fn,real rho)
522 test_q_inel(fp,seed);
523 test_theta_el(fp,seed);
524 test_sigma_el(fp,rho);
525 test_sigma_inel(fp,rho);
526 test_band_ener(seed,fp);