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44 #include "gromacs/fileio/strdb.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/random/random.h"
47 #include "gromacs/topology/topology.h"
48 #include "gromacs/utility/cstringutil.h"
49 #include "gromacs/utility/fatalerror.h"
50 #include "gromacs/utility/futil.h"
51 #include "gromacs/utility/gmxomp.h"
52 #include "gromacs/utility/smalloc.h"
54 void check_binwidth(real binwidth)
56 real smallest_bin = 0.1;
57 if (binwidth < smallest_bin)
59 gmx_fatal(FARGS, "Binwidth shouldnt be smaller then smallest bond length (H-H bond ~0.1nm) in a box");
63 void check_mcover(real mcover)
67 gmx_fatal(FARGS, "mcover should be -1 or (0,1]");
69 else if ((mcover < 0)&(mcover != -1))
71 gmx_fatal(FARGS, "mcover should be -1 or (0,1]");
79 void normalize_probability(int n, double *a)
83 for (i = 0; i < n; i++)
87 for (i = 0; i < n; i++)
93 gmx_neutron_atomic_structurefactors_t *gmx_neutronstructurefactors_init(const char *datfn)
95 /* read nsfactor.dat */
103 gmx_neutron_atomic_structurefactors_t *gnsf;
107 /* allocate memory for structure */
109 snew(gnsf->atomnm, nralloc);
110 snew(gnsf->p, nralloc);
111 snew(gnsf->n, nralloc);
112 snew(gnsf->slength, nralloc);
114 gnsf->nratoms = line_no;
116 while (get_a_line(fp, line, STRLEN))
119 if (sscanf(line, "%s %d %d %lf", atomnm, &p, &n, &slength) == 4)
121 gnsf->atomnm[i] = gmx_strdup(atomnm);
124 gnsf->slength[i] = slength;
126 gnsf->nratoms = line_no;
127 if (line_no == nralloc)
130 srenew(gnsf->atomnm, nralloc);
131 srenew(gnsf->p, nralloc);
132 srenew(gnsf->n, nralloc);
133 srenew(gnsf->slength, nralloc);
138 fprintf(stderr, "WARNING: Error in file %s at line %d ignored\n",
142 srenew(gnsf->atomnm, gnsf->nratoms);
143 srenew(gnsf->p, gnsf->nratoms);
144 srenew(gnsf->n, gnsf->nratoms);
145 srenew(gnsf->slength, gnsf->nratoms);
149 return (gmx_neutron_atomic_structurefactors_t *) gnsf;
152 gmx_sans_t *gmx_sans_init (t_topology *top, gmx_neutron_atomic_structurefactors_t *gnsf)
154 gmx_sans_t *gsans = NULL;
156 /* Try to assing scattering length from nsfactor.dat */
158 snew(gsans->slength, top->atoms.nr);
159 /* copy topology data */
161 for (i = 0; i < top->atoms.nr; i++)
163 for (j = 0; j < gnsf->nratoms; j++)
165 if (top->atoms.atom[i].atomnumber == gnsf->p[j])
167 /* we need special case for H and D */
168 if (top->atoms.atom[i].atomnumber == 1)
170 if (top->atoms.atom[i].m == 1.008000)
172 gsans->slength[i] = gnsf->slength[0];
176 gsans->slength[i] = gnsf->slength[1];
181 gsans->slength[i] = gnsf->slength[j];
187 return (gmx_sans_t *) gsans;
190 gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (
202 gmx_radial_distribution_histogram_t *pr = NULL;
210 gmx_rng_t *trng = NULL;
212 gmx_int64_t mc = 0, mc_max;
213 gmx_rng_t rng = NULL;
215 /* allocate memory for pr */
217 /* set some fields */
218 pr->binwidth = binwidth;
221 * create max dist rvec
222 * dist = box[xx] + box[yy] + box[zz]
224 rvec_add(box[XX], box[YY], dist);
225 rvec_add(box[ZZ], dist, dist);
229 pr->grn = static_cast<int>(std::floor(rmax/pr->binwidth)+1);
231 snew(pr->gr, pr->grn);
235 /* Special case for setting automaticaly number of mc iterations to 1% of total number of direct iterations */
238 mc_max = static_cast<gmx_int64_t>(std::floor(0.5*0.01*isize*(isize-1)));
242 mc_max = static_cast<gmx_int64_t>(std::floor(0.5*mcover*isize*(isize-1)));
244 rng = gmx_rng_init(seed);
246 nthreads = gmx_omp_get_max_threads();
248 snew(trng, nthreads);
249 for (i = 0; i < nthreads; i++)
251 snew(tgr[i], pr->grn);
252 trng[i] = gmx_rng_init(gmx_rng_uniform_uint32(rng));
254 #pragma omp parallel shared(tgr,trng,mc) private(tid,i,j)
256 tid = gmx_omp_get_thread_num();
257 /* now starting parallel threads */
259 for (mc = 0; mc < mc_max; mc++)
261 i = static_cast<int>(std::floor(gmx_rng_uniform_real(trng[tid])*isize));
262 j = static_cast<int>(std::floor(gmx_rng_uniform_real(trng[tid])*isize));
265 tgr[tid][static_cast<int>(std::floor(std::sqrt(distance2(x[index[i]], x[index[j]]))/binwidth))] += gsans->slength[index[i]]*gsans->slength[index[j]];
269 /* collecting data from threads */
270 for (i = 0; i < pr->grn; i++)
272 for (j = 0; j < nthreads; j++)
274 pr->gr[i] += tgr[j][i];
277 /* freeing memory for tgr and destroying trng */
278 for (i = 0; i < nthreads; i++)
281 gmx_rng_destroy(trng[i]);
286 for (mc = 0; mc < mc_max; mc++)
288 i = static_cast<int>(std::floor(gmx_rng_uniform_real(rng)*isize));
289 j = static_cast<int>(std::floor(gmx_rng_uniform_real(rng)*isize));
292 pr->gr[static_cast<int>(std::floor(std::sqrt(distance2(x[index[i]], x[index[j]]))/binwidth))] += gsans->slength[index[i]]*gsans->slength[index[j]];
296 gmx_rng_destroy(rng);
301 nthreads = gmx_omp_get_max_threads();
302 /* Allocating memory for tgr arrays */
304 for (i = 0; i < nthreads; i++)
306 snew(tgr[i], pr->grn);
308 #pragma omp parallel shared(tgr) private(tid,i,j)
310 tid = gmx_omp_get_thread_num();
311 /* starting parallel threads */
313 for (i = 0; i < isize; i++)
315 for (j = 0; j < i; j++)
317 tgr[tid][static_cast<int>(std::floor(std::sqrt(distance2(x[index[i]], x[index[j]]))/binwidth))] += gsans->slength[index[i]]*gsans->slength[index[j]];
321 /* collecating data for pr->gr */
322 for (i = 0; i < pr->grn; i++)
324 for (j = 0; j < nthreads; j++)
326 pr->gr[i] += tgr[j][i];
329 /* freeing memory for tgr */
330 for (i = 0; i < nthreads; i++)
336 for (i = 0; i < isize; i++)
338 for (j = 0; j < i; j++)
340 pr->gr[static_cast<int>(std::floor(std::sqrt(distance2(x[index[i]], x[index[j]]))/binwidth))] += gsans->slength[index[i]]*gsans->slength[index[j]];
346 /* normalize if needed */
349 normalize_probability(pr->grn, pr->gr);
352 snew(pr->r, pr->grn);
353 for (i = 0; i < pr->grn; i++)
355 pr->r[i] = (pr->binwidth*i+pr->binwidth*0.5);
358 return (gmx_radial_distribution_histogram_t *) pr;
361 gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step)
363 gmx_static_structurefactor_t *sq = NULL;
367 sq->qn = static_cast<int>(std::floor((end_q-start_q)/q_step));
370 for (i = 0; i < sq->qn; i++)
372 sq->q[i] = start_q+i*q_step;
378 for (i = 1; i < sq->qn; i++)
380 for (j = 0; j < pr->grn; j++)
382 sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
384 sq->s[i] /= sq->q[i];
389 for (i = 0; i < sq->qn; i++)
391 for (j = 0; j < pr->grn; j++)
393 sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
395 sq->s[i] /= sq->q[i];
399 return (gmx_static_structurefactor_t *) sq;