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33 * GROningen Mixture of Alchemy and Childrens' Stories
42 #include "gmx_random.h"
50 void check_binwidth(real binwidth) {
51 real smallest_bin=0.1;
52 if (binwidth<smallest_bin)
53 gmx_fatal(FARGS,"Binwidth shouldnt be smaller then smallest bond length (H-H bond ~0.1nm) in a box");
56 void check_mcover(real mcover) {
58 gmx_fatal(FARGS,"mcover should be -1 or (0,1]");
59 } else if ((mcover<0)&(mcover != -1)) {
60 gmx_fatal(FARGS,"mcover should be -1 or (0,1]");
66 void normalize_probability(int n,double *a) {
69 for (i=0;i<n;i++) norm +=a[i];
70 for (i=0;i<n;i++) a[i]/=norm;
73 gmx_neutron_atomic_structurefactors_t *gmx_neutronstructurefactors_init(const char *datfn) {
74 /* read nsfactor.dat */
82 gmx_neutron_atomic_structurefactors_t *gnsf;
86 /* allocate memory for structure */
88 snew(gnsf->atomnm,nralloc);
89 snew(gnsf->p,nralloc);
90 snew(gnsf->n,nralloc);
91 snew(gnsf->slength,nralloc);
93 gnsf->nratoms=line_no;
95 while(get_a_line(fp,line,STRLEN)) {
97 if (sscanf(line,"%s %d %d %lf",atomnm,&p,&n,&slength) == 4) {
98 gnsf->atomnm[i]=strdup(atomnm);
101 gnsf->slength[i]=slength;
103 gnsf->nratoms=line_no;
104 if (line_no==nralloc){
106 srenew(gnsf->atomnm,nralloc);
107 srenew(gnsf->p,nralloc);
108 srenew(gnsf->n,nralloc);
109 srenew(gnsf->slength,nralloc);
112 fprintf(stderr,"WARNING: Error in file %s at line %d ignored\n",
115 srenew(gnsf->atomnm,gnsf->nratoms);
116 srenew(gnsf->p,gnsf->nratoms);
117 srenew(gnsf->n,gnsf->nratoms);
118 srenew(gnsf->slength,gnsf->nratoms);
122 return (gmx_neutron_atomic_structurefactors_t *) gnsf;
125 gmx_sans_t *gmx_sans_init (t_topology *top, gmx_neutron_atomic_structurefactors_t *gnsf) {
126 gmx_sans_t *gsans=NULL;
128 /* Try to assing scattering length from nsfactor.dat */
130 snew(gsans->slength,top->atoms.nr);
131 /* copy topology data */
133 for(i=0;i<top->atoms.nr;i++) {
134 for(j=0;j<gnsf->nratoms;j++) {
135 if(top->atoms.atom[i].atomnumber == gnsf->p[j]) {
136 /* we need special case for H and D */
137 if(top->atoms.atom[i].atomnumber == 1) {
138 if(top->atoms.atom[i].m == 1.008000) {
139 gsans->slength[i] = gnsf->slength[0];
141 gsans->slength[i] = gnsf->slength[1];
143 gsans->slength[i] = gnsf->slength[j];
148 return (gmx_sans_t *) gsans;
151 gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (
162 gmx_radial_distribution_histogram_t *pr=NULL;
170 gmx_rng_t *trng=NULL;
172 gmx_large_int_t mc=0,max;
175 /* allocate memory for pr */
177 /* set some fields */
178 pr->binwidth=binwidth;
181 * create max dist rvec
182 * dist = box[xx] + box[yy] + box[zz]
184 rvec_add(box[XX],box[YY],dist);
185 rvec_add(box[ZZ],dist,dist);
189 pr->grn=(int)floor(rmax/pr->binwidth)+1;
190 rmax=pr->grn*pr->binwidth;
192 snew(pr->gr,pr->grn);
195 /* Special case for setting automaticaly number of mc iterations to 1% of total number of direct iterations */
197 max=(gmx_large_int_t)floor(0.5*0.01*isize*(isize-1));
199 max=(gmx_large_int_t)floor(0.5*mcover*isize*(isize-1));
201 rng=gmx_rng_init(seed);
203 nthreads = gmx_omp_get_max_threads();
206 for(i=0;i<nthreads;i++){
207 snew(tgr[i],pr->grn);
208 trng[i]=gmx_rng_init(gmx_rng_uniform_uint32(rng));
210 #pragma omp parallel shared(tgr,trng,mc) private(tid,i,j)
212 tid = gmx_omp_get_thread_num();
213 /* now starting parallel threads */
215 for(mc=0;mc<max;mc++) {
216 i=(int)floor(gmx_rng_uniform_real(trng[tid])*isize);
217 j=(int)floor(gmx_rng_uniform_real(trng[tid])*isize);
219 tgr[tid][(int)floor(sqrt(distance2(x[index[i]],x[index[j]]))/binwidth)]+=gsans->slength[index[i]]*gsans->slength[index[j]];
223 /* collecting data from threads */
224 for(i=0;i<pr->grn;i++) {
225 for(j=0;j<nthreads;j++) {
226 pr->gr[i] += tgr[j][i];
229 /* freeing memory for tgr and destroying trng */
230 for(i=0;i<nthreads;i++) {
232 gmx_rng_destroy(trng[i]);
237 for(mc=0;mc<max;mc++) {
238 i=(int)floor(gmx_rng_uniform_real(rng)*isize);
239 j=(int)floor(gmx_rng_uniform_real(rng)*isize);
241 pr->gr[(int)floor(sqrt(distance2(x[index[i]],x[index[j]]))/binwidth)]+=gsans->slength[index[i]]*gsans->slength[index[j]];
244 gmx_rng_destroy(rng);
247 nthreads = gmx_omp_get_max_threads();
248 /* Allocating memory for tgr arrays */
250 for(i=0;i<nthreads;i++) {
251 snew(tgr[i],pr->grn);
253 #pragma omp parallel shared(tgr) private(tid,i,j)
255 tid = gmx_omp_get_thread_num();
256 /* starting parallel threads */
258 for(i=0;i<isize;i++) {
260 tgr[tid][(int)floor(sqrt(distance2(x[index[i]],x[index[j]]))/binwidth)]+=gsans->slength[index[i]]*gsans->slength[index[j]];
264 /* collecating data for pr->gr */
265 for(i=0;i<pr->grn;i++) {
266 for(j=0;j<nthreads;j++) {
267 pr->gr[i] += tgr[j][i];
270 /* freeing memory for tgr */
271 for(i=0;i<nthreads;i++) {
276 for(i=0;i<isize;i++) {
278 pr->gr[(int)floor(sqrt(distance2(x[index[i]],x[index[j]]))/binwidth)]+=gsans->slength[index[i]]*gsans->slength[index[j]];
284 /* normalize if needed */
286 normalize_probability(pr->grn,pr->gr);
290 for(i=0;i<pr->grn;i++)
291 pr->r[i]=(pr->binwidth*i+pr->binwidth*0.5);
293 return (gmx_radial_distribution_histogram_t *) pr;
296 gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step) {
297 gmx_static_structurefactor_t *sq=NULL;
301 sq->qn=(int)floor((end_q-start_q)/q_step);
304 for(i=0;i<sq->qn;i++)
305 sq->q[i]=start_q+i*q_step;
309 for(i=1;i<sq->qn;i++) {
310 for(j=0;j<pr->grn;j++)
311 sq->s[i]+=(pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
312 sq->s[i] /= sq->q[i];
315 for(i=0;i<sq->qn;i++) {
316 for(j=0;j<pr->grn;j++)
317 sq->s[i]+=(pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
318 sq->s[i] /= sq->q[i];
322 return (gmx_static_structurefactor_t *) sq;