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41 #include "gromacs/random/random.h"
42 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/fileio/futil.h"
48 #include "gromacs/fileio/strdb.h"
49 #include "gmx_fatal.h"
50 #include "gromacs/utility/gmxomp.h"
52 void check_binwidth(real binwidth)
54 real smallest_bin = 0.1;
55 if (binwidth < smallest_bin)
57 gmx_fatal(FARGS, "Binwidth shouldnt be smaller then smallest bond length (H-H bond ~0.1nm) in a box");
61 void check_mcover(real mcover)
65 gmx_fatal(FARGS, "mcover should be -1 or (0,1]");
67 else if ((mcover < 0)&(mcover != -1))
69 gmx_fatal(FARGS, "mcover should be -1 or (0,1]");
77 void normalize_probability(int n, double *a)
81 for (i = 0; i < n; i++)
85 for (i = 0; i < n; i++)
91 gmx_neutron_atomic_structurefactors_t *gmx_neutronstructurefactors_init(const char *datfn)
93 /* read nsfactor.dat */
101 gmx_neutron_atomic_structurefactors_t *gnsf;
105 /* allocate memory for structure */
107 snew(gnsf->atomnm, nralloc);
108 snew(gnsf->p, nralloc);
109 snew(gnsf->n, nralloc);
110 snew(gnsf->slength, nralloc);
112 gnsf->nratoms = line_no;
114 while (get_a_line(fp, line, STRLEN))
117 if (sscanf(line, "%s %d %d %lf", atomnm, &p, &n, &slength) == 4)
119 gnsf->atomnm[i] = strdup(atomnm);
122 gnsf->slength[i] = slength;
124 gnsf->nratoms = line_no;
125 if (line_no == nralloc)
128 srenew(gnsf->atomnm, nralloc);
129 srenew(gnsf->p, nralloc);
130 srenew(gnsf->n, nralloc);
131 srenew(gnsf->slength, nralloc);
136 fprintf(stderr, "WARNING: Error in file %s at line %d ignored\n",
140 srenew(gnsf->atomnm, gnsf->nratoms);
141 srenew(gnsf->p, gnsf->nratoms);
142 srenew(gnsf->n, gnsf->nratoms);
143 srenew(gnsf->slength, gnsf->nratoms);
147 return (gmx_neutron_atomic_structurefactors_t *) gnsf;
150 gmx_sans_t *gmx_sans_init (t_topology *top, gmx_neutron_atomic_structurefactors_t *gnsf)
152 gmx_sans_t *gsans = NULL;
154 /* Try to assing scattering length from nsfactor.dat */
156 snew(gsans->slength, top->atoms.nr);
157 /* copy topology data */
159 for (i = 0; i < top->atoms.nr; i++)
161 for (j = 0; j < gnsf->nratoms; j++)
163 if (top->atoms.atom[i].atomnumber == gnsf->p[j])
165 /* we need special case for H and D */
166 if (top->atoms.atom[i].atomnumber == 1)
168 if (top->atoms.atom[i].m == 1.008000)
170 gsans->slength[i] = gnsf->slength[0];
174 gsans->slength[i] = gnsf->slength[1];
179 gsans->slength[i] = gnsf->slength[j];
185 return (gmx_sans_t *) gsans;
188 gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (
200 gmx_radial_distribution_histogram_t *pr = NULL;
208 gmx_rng_t *trng = NULL;
210 gmx_int64_t mc = 0, max;
211 gmx_rng_t rng = NULL;
213 /* allocate memory for pr */
215 /* set some fields */
216 pr->binwidth = binwidth;
219 * create max dist rvec
220 * dist = box[xx] + box[yy] + box[zz]
222 rvec_add(box[XX], box[YY], dist);
223 rvec_add(box[ZZ], dist, dist);
227 pr->grn = (int)floor(rmax/pr->binwidth)+1;
228 rmax = pr->grn*pr->binwidth;
230 snew(pr->gr, pr->grn);
234 /* Special case for setting automaticaly number of mc iterations to 1% of total number of direct iterations */
237 max = (gmx_int64_t)floor(0.5*0.01*isize*(isize-1));
241 max = (gmx_int64_t)floor(0.5*mcover*isize*(isize-1));
243 rng = gmx_rng_init(seed);
245 nthreads = gmx_omp_get_max_threads();
247 snew(trng, nthreads);
248 for (i = 0; i < nthreads; i++)
250 snew(tgr[i], pr->grn);
251 trng[i] = gmx_rng_init(gmx_rng_uniform_uint32(rng));
253 #pragma omp parallel shared(tgr,trng,mc) private(tid,i,j)
255 tid = gmx_omp_get_thread_num();
256 /* now starting parallel threads */
258 for (mc = 0; mc < max; mc++)
260 i = (int)floor(gmx_rng_uniform_real(trng[tid])*isize);
261 j = (int)floor(gmx_rng_uniform_real(trng[tid])*isize);
264 tgr[tid][(int)floor(sqrt(distance2(x[index[i]], x[index[j]]))/binwidth)] += gsans->slength[index[i]]*gsans->slength[index[j]];
268 /* collecting data from threads */
269 for (i = 0; i < pr->grn; i++)
271 for (j = 0; j < nthreads; j++)
273 pr->gr[i] += tgr[j][i];
276 /* freeing memory for tgr and destroying trng */
277 for (i = 0; i < nthreads; i++)
280 gmx_rng_destroy(trng[i]);
285 for (mc = 0; mc < max; mc++)
287 i = (int)floor(gmx_rng_uniform_real(rng)*isize);
288 j = (int)floor(gmx_rng_uniform_real(rng)*isize);
291 pr->gr[(int)floor(sqrt(distance2(x[index[i]], x[index[j]]))/binwidth)] += gsans->slength[index[i]]*gsans->slength[index[j]];
295 gmx_rng_destroy(rng);
300 nthreads = gmx_omp_get_max_threads();
301 /* Allocating memory for tgr arrays */
303 for (i = 0; i < nthreads; i++)
305 snew(tgr[i], pr->grn);
307 #pragma omp parallel shared(tgr) private(tid,i,j)
309 tid = gmx_omp_get_thread_num();
310 /* starting parallel threads */
312 for (i = 0; i < isize; i++)
314 for (j = 0; j < i; j++)
316 tgr[tid][(int)floor(sqrt(distance2(x[index[i]], x[index[j]]))/binwidth)] += gsans->slength[index[i]]*gsans->slength[index[j]];
320 /* collecating data for pr->gr */
321 for (i = 0; i < pr->grn; i++)
323 for (j = 0; j < nthreads; j++)
325 pr->gr[i] += tgr[j][i];
328 /* freeing memory for tgr */
329 for (i = 0; i < nthreads; i++)
335 for (i = 0; i < isize; i++)
337 for (j = 0; j < i; j++)
339 pr->gr[(int)floor(sqrt(distance2(x[index[i]], x[index[j]]))/binwidth)] += gsans->slength[index[i]]*gsans->slength[index[j]];
345 /* normalize if needed */
348 normalize_probability(pr->grn, pr->gr);
351 snew(pr->r, pr->grn);
352 for (i = 0; i < pr->grn; i++)
354 pr->r[i] = (pr->binwidth*i+pr->binwidth*0.5);
357 return (gmx_radial_distribution_histogram_t *) pr;
360 gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step)
362 gmx_static_structurefactor_t *sq = NULL;
366 sq->qn = (int)floor((end_q-start_q)/q_step);
369 for (i = 0; i < sq->qn; i++)
371 sq->q[i] = start_q+i*q_step;
377 for (i = 1; i < sq->qn; i++)
379 for (j = 0; j < pr->grn; j++)
381 sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
383 sq->s[i] /= sq->q[i];
388 for (i = 0; i < sq->qn; i++)
390 for (j = 0; j < pr->grn; j++)
392 sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
394 sq->s[i] /= sq->q[i];
398 return (gmx_static_structurefactor_t *) sq;