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33 * GROningen Mixture of Alchemy and Childrens' Stories
43 #include "gromacs/fileio/futil.h"
45 #include "gmx_fatal.h"
50 #include "gromacs/fileio/tpxio.h"
51 #include "gromacs/fileio/trxio.h"
55 #include "gromacs/fileio/gmxfio.h"
57 #include "gromacs/fileio/matio.h"
62 typedef struct gmx_structurefactors {
64 int *p; /* proton number */
65 int *n; /* neutron number */
66 /* Parameters for the Cromer Mann fit */
67 real **a; /* parameter a */
68 real **b; /* parameter b */
69 real *c; /* parameter c */
70 char **atomnm; /* atomname */
72 } gmx_structurefactors;
74 typedef struct reduced_atom{
80 typedef struct structure_factor
94 extern int * create_indexed_atom_type (reduced_atom_t * atm, int size)
97 * create an index of the atom types found in a group
98 * i.e.: for water index_atp[0]=type_number_of_O and
99 * index_atp[1]=type_number_of_H
101 * the last element is set to 0
103 int *index_atp, i, i_tmp, j;
105 reduced_atom *att = (reduced_atom *)atm;
109 index_atp[0] = att[0].t;
110 for (i = 1; i < size; i++)
112 for (j = 0; j < i_tmp; j++)
114 if (att[i].t == index_atp[j])
119 if (j == i_tmp) /* i.e. no indexed atom type is == to atm[i].t */
122 srenew (index_atp, i_tmp * sizeof (int));
123 index_atp[i_tmp - 1] = att[i].t;
127 srenew (index_atp, i_tmp * sizeof (int));
128 index_atp[i_tmp - 1] = 0;
134 extern t_complex *** rc_tensor_allocation(int x, int y, int z)
139 t = (t_complex ***)calloc(x, sizeof(t_complex**));
142 exit(fprintf(stderr, "\nallocation error"));
144 t[0] = (t_complex **)calloc(x*y, sizeof(t_complex*));
147 exit(fprintf(stderr, "\nallocation error"));
149 t[0][0] = (t_complex *)calloc(x*y*z, sizeof(t_complex));
152 exit(fprintf(stderr, "\nallocation error"));
155 for (j = 1; j < y; j++)
157 t[0][j] = t[0][j-1] + z;
159 for (i = 1; i < x; i++)
162 t[i][0] = t[i-1][0] + y*z;
163 for (j = 1; j < y; j++)
165 t[i][j] = t[i][j-1] + z;
172 extern void compute_structure_factor (structure_factor_t * sft, matrix box,
173 reduced_atom_t * red, int isize, real start_q,
174 real end_q, int group, real **sf_table)
176 structure_factor *sf = (structure_factor *)sft;
177 reduced_atom *redt = (reduced_atom *)red;
181 real kdotx, asf, kx, ky, kz, krr;
182 int kr, maxkx, maxky, maxkz, i, j, k, p, *counter;
185 k_factor[XX] = 2 * M_PI / box[XX][XX];
186 k_factor[YY] = 2 * M_PI / box[YY][YY];
187 k_factor[ZZ] = 2 * M_PI / box[ZZ][ZZ];
189 maxkx = (int) (end_q / k_factor[XX] + 0.5);
190 maxky = (int) (end_q / k_factor[YY] + 0.5);
191 maxkz = (int) (end_q / k_factor[ZZ] + 0.5);
193 snew (counter, sf->n_angles);
195 tmpSF = rc_tensor_allocation(maxkx, maxky, maxkz);
198 * compute real and imaginary part of the structure factor for every
201 fprintf(stderr, "\n");
202 for (i = 0; i < maxkx; i++)
204 fprintf (stderr, "\rdone %3.1f%% ", (double)(100.0*(i+1))/maxkx);
205 kx = i * k_factor[XX];
206 for (j = 0; j < maxky; j++)
208 ky = j * k_factor[YY];
209 for (k = 0; k < maxkz; k++)
211 if (i != 0 || j != 0 || k != 0)
213 kz = k * k_factor[ZZ];
214 krr = sqrt (sqr (kx) + sqr (ky) + sqr (kz));
215 if (krr >= start_q && krr <= end_q)
217 kr = (int) (krr/sf->ref_k + 0.5);
218 if (kr < sf->n_angles)
220 counter[kr]++; /* will be used for the copmutation
222 for (p = 0; p < isize; p++)
224 asf = sf_table[redt[p].t][kr];
226 kdotx = kx * redt[p].x[XX] +
227 ky * redt[p].x[YY] + kz * redt[p].x[ZZ];
229 tmpSF[i][j][k].re += cos (kdotx) * asf;
230 tmpSF[i][j][k].im += sin (kdotx) * asf;
237 } /* end loop on i */
239 * compute the square modulus of the structure factor, averaging on the surface
240 * kx*kx + ky*ky + kz*kz = krr*krr
241 * note that this is correct only for a (on the macroscopic scale)
244 for (i = 0; i < maxkx; i++)
246 kx = i * k_factor[XX]; for (j = 0; j < maxky; j++)
248 ky = j * k_factor[YY]; for (k = 0; k < maxkz; k++)
250 kz = k * k_factor[ZZ]; krr = sqrt (sqr (kx) + sqr (ky)
251 + sqr (kz)); if (krr >= start_q && krr <= end_q)
253 kr = (int) (krr / sf->ref_k + 0.5);
254 if (kr < sf->n_angles && counter[kr] != 0)
257 (sqr (tmpSF[i][j][k].re) +
258 sqr (tmpSF[i][j][k].im))/ counter[kr];
264 sfree (counter); free(tmpSF[0][0]); free(tmpSF[0]); free(tmpSF);
268 extern gmx_structurefactors_t *gmx_structurefactors_init(const char *datfn)
271 /* Read the database for the structure factor of the different atoms */
275 gmx_structurefactors *gsf;
276 double a1, a2, a3, a4, b1, b2, b3, b4, c;
286 snew(gsf->atomnm, nralloc);
287 snew(gsf->a, nralloc);
288 snew(gsf->b, nralloc);
289 snew(gsf->c, nralloc);
290 snew(gsf->p, nralloc);
292 gsf->nratoms = line_no;
293 while (get_a_line(fp, line, STRLEN))
296 if (sscanf(line, "%s %d %lf %lf %lf %lf %lf %lf %lf %lf %lf",
297 atomn, &p, &a1, &a2, &a3, &a4, &b1, &b2, &b3, &b4, &c) == 11)
299 gsf->atomnm[i] = strdup(atomn);
313 gsf->nratoms = line_no;
314 if (line_no == nralloc)
317 srenew(gsf->atomnm, nralloc);
318 srenew(gsf->a, nralloc);
319 srenew(gsf->b, nralloc);
320 srenew(gsf->c, nralloc);
321 srenew(gsf->p, nralloc);
326 fprintf(stderr, "WARNING: Error in file %s at line %d ignored\n",
331 srenew(gsf->atomnm, gsf->nratoms);
332 srenew(gsf->a, gsf->nratoms);
333 srenew(gsf->b, gsf->nratoms);
334 srenew(gsf->c, gsf->nratoms);
335 srenew(gsf->p, gsf->nratoms);
339 return (gmx_structurefactors_t *) gsf;
344 extern void rearrange_atoms (reduced_atom_t * positions, t_trxframe *fr, atom_id * index,
345 int isize, t_topology * top, gmx_bool flag, gmx_structurefactors_t *gsf)
346 /* given the group's index, return the (continuous) array of atoms */
350 reduced_atom *pos = (reduced_atom *)positions;
354 for (i = 0; i < isize; i++)
357 return_atom_type (*(top->atoms.atomname[index[i]]), gsf);
360 for (i = 0; i < isize; i++)
362 copy_rvec (fr->x[index[i]], pos[i].x);
365 positions = (reduced_atom_t *)pos;
369 extern int return_atom_type (const char *name, gmx_structurefactors_t *gsf)
376 { "CH1", 1 }, { "CH2", 2 }, { "CH3", 3 },
377 { "CS1", 1 }, { "CS2", 2 }, { "CS3", 3 },
378 { "CP1", 1 }, { "CP2", 2 }, { "CP3", 3 }
386 gmx_structurefactors *gsft = (gmx_structurefactors *)gsf;
388 NCMT = gsft->nratoms;
392 for (i = 0; (i < asize(uh)); i++)
394 if (strcmp(name, uh[i].name) == 0)
396 return NCMT-1+uh[i].nh;
400 for (i = 0; (i < NCMT); i++)
402 if (strncmp (name, gsft->atomnm[i], strlen(gsft->atomnm[i])) == 0)
411 gmx_fatal(FARGS, "\nError: atom (%s) not in list (%d types checked)!\n",
417 for (i = 0; i < cnt; i++)
419 if (strlen(gsft->atomnm[tndx[i]]) > (size_t)nrc)
421 nrc = strlen(gsft->atomnm[tndx[i]]);
432 extern int gmx_structurefactors_get_sf(gmx_structurefactors_t *gsf, int elem, real a[4], real b[4], real *c)
437 gmx_structurefactors *gsft = (gmx_structurefactors *)gsf;
440 for (i = 0; i < 4; i++)
442 a[i] = gsft->a[elem][i];
443 b[i] = gsft->b[elem][i];
451 extern int do_scattering_intensity (const char* fnTPS, const char* fnNDX,
452 const char* fnXVG, const char *fnTRX,
454 real start_q, real end_q,
455 real energy, int ng, const output_env_t oenv)
457 int i, *isize, flags = TRX_READ_X, **index_atp;
459 char **grpname, title[STRLEN];
464 reduced_atom_t **red;
465 structure_factor *sf;
472 gmx_structurefactors_t *gmx_sf;
480 gmx_sf = gmx_structurefactors_init(fnDAT);
482 success = gmx_structurefactors_get_sf(gmx_sf, 0, a, b, &c);
487 /* Read the topology informations */
488 read_tps_conf (fnTPS, title, &top, &ePBC, &xtop, NULL, box, TRUE);
491 /* groups stuff... */
496 fprintf (stderr, "\nSelect %d group%s\n", ng,
500 get_index (&top.atoms, fnNDX, ng, isize, index, grpname);
504 rd_index (fnNDX, ng, isize, index, grpname);
507 /* The first time we read data is a little special */
508 read_first_frame (oenv, &status, fnTRX, &fr, flags);
510 sf->total_n_atoms = fr.natoms;
513 snew (index_atp, ng);
515 r_tmp = max (box[XX][XX], box[YY][YY]);
516 r_tmp = (double) max (box[ZZ][ZZ], r_tmp);
518 sf->ref_k = (2.0 * M_PI) / (r_tmp);
519 /* ref_k will be the reference momentum unit */
520 sf->n_angles = (int) (end_q / sf->ref_k + 0.5);
523 for (i = 0; i < ng; i++)
525 snew (sf->F[i], sf->n_angles);
527 for (i = 0; i < ng; i++)
529 snew (red[i], isize[i]);
530 rearrange_atoms (red[i], &fr, index[i], isize[i], &top, TRUE, gmx_sf);
531 index_atp[i] = create_indexed_atom_type (red[i], isize[i]);
534 sf_table = compute_scattering_factor_table (gmx_sf, (structure_factor_t *)sf);
537 /* This is the main loop over frames */
542 for (i = 0; i < ng; i++)
544 rearrange_atoms (red[i], &fr, index[i], isize[i], &top, FALSE, gmx_sf);
546 compute_structure_factor ((structure_factor_t *)sf, box, red[i], isize[i],
547 start_q, end_q, i, sf_table);
551 while (read_next_frame (oenv, status, &fr));
553 save_data ((structure_factor_t *)sf, fnXVG, ng, start_q, end_q, oenv);
559 gmx_structurefactors_done(gmx_sf);
565 extern void save_data (structure_factor_t *sft, const char *file, int ngrps,
566 real start_q, real end_q, const output_env_t oenv)
571 double *tmp, polarization_factor, A;
573 structure_factor *sf = (structure_factor *)sft;
575 fp = xvgropen (file, "Scattering Intensity", "q (1/nm)",
576 "Intensity (a.u.)", oenv);
580 for (g = 0; g < ngrps; g++)
582 for (i = 0; i < sf->n_angles; i++)
586 * theta is half the angle between incoming and scattered vectors.
588 * polar. fact. = 0.5*(1+cos^2(2*theta)) = 1 - 0.5 * sin^2(2*theta)
590 * sin(theta) = q/(2k) := A -> sin^2(theta) = 4*A^2 (1-A^2) ->
591 * -> 0.5*(1+cos^2(2*theta)) = 1 - 2 A^2 (1-A^2)
593 A = (double) (i * sf->ref_k) / (2.0 * sf->momentum);
594 polarization_factor = 1 - 2.0 * sqr (A) * (1 - sqr (A));
595 sf->F[g][i] *= polarization_factor;
598 for (i = 0; i < sf->n_angles; i++)
600 if (i * sf->ref_k >= start_q && i * sf->ref_k <= end_q)
602 fprintf (fp, "%10.5f ", i * sf->ref_k);
603 for (g = 0; g < ngrps; g++)
605 fprintf (fp, " %10.5f ", (sf->F[g][i]) /( sf->total_n_atoms*
616 extern double CMSF (gmx_structurefactors_t *gsf, int type, int nh, double lambda, double sin_theta)
618 * return Cromer-Mann fit for the atomic scattering factor:
619 * sin_theta is the sine of half the angle between incoming and scattered
620 * vectors. See g_sq.h for a short description of CM fit.
624 double tmp = 0.0, k2;
633 * f0[k] = c + [SUM a_i*EXP(-b_i*(k^2)) ]
643 tmp = (CMSF (gsf, return_atom_type ("C", gsf), 0, lambda, sin_theta) +
644 nh*CMSF (gsf, return_atom_type ("H", gsf), 0, lambda, sin_theta));
649 k2 = (sqr (sin_theta) / sqr (10.0 * lambda));
650 success = gmx_structurefactors_get_sf(gsf, type, a, b, &c);
652 for (i = 0; (i < 4); i++)
654 tmp += a[i] * exp (-b[i] * k2);
662 extern real **gmx_structurefactors_table(gmx_structurefactors_t *gsf, real momentum, real ref_k, real lambda, int n_angles)
670 gmx_structurefactors *gsft = (gmx_structurefactors *)gsf;
672 NCMT = gsft->nratoms;
675 snew (sf_table, nsftable);
676 for (i = 0; (i < nsftable); i++)
678 snew (sf_table[i], n_angles);
679 for (j = 0; j < n_angles; j++)
681 q = ((double) j * ref_k);
682 /* theta is half the angle between incoming
683 and scattered wavevectors. */
684 sin_theta = q / (2.0 * momentum);
687 sf_table[i][j] = CMSF (gsf, i, 0, lambda, sin_theta);
691 sf_table[i][j] = CMSF (gsf, i, i-NCMT+1, lambda, sin_theta);
698 extern void gmx_structurefactors_done(gmx_structurefactors_t *gsf)
702 gmx_structurefactors *sf;
703 sf = (gmx_structurefactors *) gsf;
705 for (i = 0; i < sf->nratoms; i++)
709 sfree(sf->atomnm[i]);
722 extern real **compute_scattering_factor_table (gmx_structurefactors_t *gsf, structure_factor_t *sft)
725 * this function build up a table of scattering factors for every atom
726 * type and for every scattering angle.
729 double hc = 1239.842;
732 structure_factor *sf = (structure_factor *)sft;
735 /* \hbar \omega \lambda = hc = 1239.842 eV * nm */
736 sf->momentum = ((double) (2. * 1000.0 * M_PI * sf->energy) / hc);
737 sf->lambda = hc / (1000.0 * sf->energy);
738 fprintf (stderr, "\nwavelenght = %f nm\n", sf->lambda);
740 sf_table = gmx_structurefactors_table(gsf, sf->momentum, sf->ref_k, sf->lambda, sf->n_angles);