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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/trxio.h"
46 #include "gromacs/fileio/xvgr.h"
47 #include "gromacs/gmxana/gmx_ana.h"
48 #include "gromacs/gmxana/gstat.h"
49 #include "gromacs/gmxana/nsfactor.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/pbcutil/pbc.h"
52 #include "gromacs/pbcutil/rmpbc.h"
53 #include "gromacs/topology/index.h"
54 #include "gromacs/topology/topology.h"
55 #include "gromacs/utility/arraysize.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/futil.h"
59 #include "gromacs/utility/gmxassert.h"
60 #include "gromacs/utility/gmxomp.h"
61 #include "gromacs/utility/pleasecite.h"
62 #include "gromacs/utility/smalloc.h"
64 int gmx_sans(int argc, char* argv[])
66 const char* desc[] = {
67 "[THISMODULE] computes SANS spectra using Debye formula.",
68 "It currently uses topology file (since it need to assigne element for each atom).",
71 "[TT]-pr[tt] Computes normalized g(r) function averaged over trajectory[PAR]",
72 "[TT]-prframe[tt] Computes normalized g(r) function for each frame[PAR]",
73 "[TT]-sq[tt] Computes SANS intensity curve averaged over trajectory[PAR]",
74 "[TT]-sqframe[tt] Computes SANS intensity curve for each frame[PAR]",
75 "[TT]-startq[tt] Starting q value in nm[PAR]",
76 "[TT]-endq[tt] Ending q value in nm[PAR]",
77 "[TT]-qstep[tt] Stepping in q space[PAR]",
78 "Note: When using Debye direct method computational cost increases as",
79 "1/2 * N * (N - 1) where N is atom number in group of interest.",
81 "WARNING: If sq or pr specified this tool can produce large number of files! Up to ",
82 "two times larger than number of frames!"
84 static gmx_bool bPBC = TRUE;
85 static gmx_bool bNORM = FALSE;
86 static real binwidth = 0.2,
87 grid = 0.05; /* bins shouldn't be smaller then smallest bond (~0.1nm) length */
88 static real start_q = 0.0, end_q = 2.0, q_step = 0.01;
89 static real mcover = -1;
90 static unsigned int seed = 0;
91 static int nthreads = -1;
93 static const char* emode[] = { nullptr, "direct", "mc", nullptr };
94 static const char* emethod[] = { nullptr, "debye", "fft", nullptr };
96 gmx_neutron_atomic_structurefactors_t* gnsf;
100 { "-bin", FALSE, etREAL, { &binwidth }, "[HIDDEN]Binwidth (nm)" },
101 { "-mode", FALSE, etENUM, { emode }, "Mode for sans spectra calculation" },
106 "Monte-Carlo coverage should be -1(default) or (0,1]" },
107 { "-method", FALSE, etENUM, { emethod }, "[HIDDEN]Method for sans spectra calculation" },
112 "Use periodic boundary conditions for computing distances" },
113 { "-grid", FALSE, etREAL, { &grid }, "[HIDDEN]Grid spacing (in nm) for FFTs" },
114 { "-startq", FALSE, etREAL, { &start_q }, "Starting q (1/nm) " },
115 { "-endq", FALSE, etREAL, { &end_q }, "Ending q (1/nm)" },
116 { "-qstep", FALSE, etREAL, { &q_step }, "Stepping in q (1/nm)" },
117 { "-seed", FALSE, etINT, { &seed }, "Random seed for Monte-Carlo" },
119 { "-nt", FALSE, etINT, { &nthreads }, "Number of threads to start" },
123 const char * fnTPX, *fnTRX, *fnDAT = nullptr;
125 t_topology* top = nullptr;
126 gmx_rmpbc_t gpbc = nullptr;
127 gmx_bool bFFT = FALSE, bDEBYE = FALSE;
128 gmx_bool bMC = FALSE;
129 PbcType pbcType = PbcType::Unset;
134 char** grpname = nullptr;
135 int* index = nullptr;
139 char* suffix = nullptr;
140 gmx_radial_distribution_histogram_t *prframecurrent = nullptr, *pr = nullptr;
141 gmx_static_structurefactor_t * sqframecurrent = nullptr, *sq = nullptr;
142 gmx_output_env_t* oenv;
144 std::array<t_filenm, 8> filenames = { { { efTPR, "-s", nullptr, ffREAD },
145 { efTRX, "-f", nullptr, ffREAD },
146 { efNDX, nullptr, nullptr, ffOPTRD },
147 { efDAT, "-d", "nsfactor", ffOPTRD },
148 { efXVG, "-pr", "pr", ffWRITE },
149 { efXVG, "-sq", "sq", ffWRITE },
150 { efXVG, "-prframe", "prframe", ffOPTWR },
151 { efXVG, "-sqframe", "sqframe", ffOPTWR } } };
152 t_filenm* fnm = filenames.data();
154 const auto NFILE = filenames.size();
156 nthreads = gmx_omp_get_max_threads();
158 if (!parse_common_args(
159 &argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
164 /* check that binwidth not smaller than smallers distance */
165 check_binwidth(binwidth);
166 check_mcover(mcover);
168 /* setting number of omp threads globaly */
169 gmx_omp_set_num_threads(nthreads);
171 /* Now try to parse opts for modes */
172 GMX_RELEASE_ASSERT(emethod[0] != nullptr, "Options inconsistency; emethod[0] is NULL");
173 switch (emethod[0][0])
179 case 'd': bMC = FALSE; break;
180 case 'm': bMC = TRUE; break;
184 case 'f': bFFT = TRUE; break;
192 fprintf(stderr, "Using Monte Carlo Debye method to calculate spectrum\n");
196 fprintf(stderr, "Using direct Debye method to calculate spectrum\n");
201 gmx_fatal(FARGS, "FFT method not implemented!");
205 gmx_fatal(FARGS, "Unknown combination for mode and method!");
208 /* Try to read files */
209 fnDAT = ftp2fn(efDAT, NFILE, fnm);
210 fnTPX = ftp2fn(efTPR, NFILE, fnm);
211 fnTRX = ftp2fn(efTRX, NFILE, fnm);
213 gnsf = gmx_neutronstructurefactors_init(fnDAT);
214 fprintf(stderr, "Read %d atom names from %s with neutron scattering parameters\n\n", gnsf->nratoms, fnDAT);
220 read_tps_conf(fnTPX, top, &pbcType, &x, nullptr, box, TRUE);
222 printf("\nPlease select group for SANS spectra calculation:\n");
223 get_index(&(top->atoms), ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, grpname);
225 gsans = gmx_sans_init(top, gnsf);
227 /* Prepare reference frame */
230 gpbc = gmx_rmpbc_init(&top->idef, pbcType, top->atoms.nr);
231 gmx_rmpbc(gpbc, top->atoms.nr, box, x);
234 natoms = read_first_x(oenv, &status, fnTRX, &t, &x, box);
235 if (natoms != top->atoms.nr)
238 "\nWARNING: number of atoms in tpx (%d) and trajectory (%d) do not match\n",
247 gmx_rmpbc(gpbc, top->atoms.nr, box, x);
249 /* allocate memory for pr */
252 /* in case its first frame to read */
255 /* realy calc p(r) */
256 prframecurrent = calc_radial_distribution_histogram(
257 gsans, x, box, index, isize, binwidth, bMC, bNORM, mcover, seed);
258 /* copy prframecurrent -> pr and summ up pr->gr[i] */
259 /* allocate and/or resize memory for pr->gr[i] and pr->r[i] */
260 if (pr->gr == nullptr)
262 /* check if we use pr->gr first time */
263 snew(pr->gr, prframecurrent->grn);
264 snew(pr->r, prframecurrent->grn);
268 /* resize pr->gr and pr->r if needed to preven overruns */
269 if (prframecurrent->grn > pr->grn)
271 srenew(pr->gr, prframecurrent->grn);
272 srenew(pr->r, prframecurrent->grn);
275 pr->grn = prframecurrent->grn;
276 pr->binwidth = prframecurrent->binwidth;
277 /* summ up gr and fill r */
278 for (i = 0; i < prframecurrent->grn; i++)
280 pr->gr[i] += prframecurrent->gr[i];
281 pr->r[i] = prframecurrent->r[i];
283 /* normalize histo */
284 normalize_probability(prframecurrent->grn, prframecurrent->gr);
285 /* convert p(r) to sq */
286 sqframecurrent = convert_histogram_to_intensity_curve(prframecurrent, start_q, end_q, q_step);
287 /* print frame data if needed */
288 if (opt2fn_null("-prframe", NFILE, fnm))
291 snew(suffix, GMX_PATH_MAX);
293 sprintf(hdr, "g(r), t = %f", t);
294 /* prepare output filename */
295 auto fnmdup = filenames;
296 sprintf(suffix, "-t%.2f", t);
297 add_suffix_to_output_names(fnmdup.data(), NFILE, suffix);
298 fp = xvgropen(opt2fn_null("-prframe", NFILE, fnmdup.data()),
303 for (i = 0; i < prframecurrent->grn; i++)
305 fprintf(fp, "%10.6f%10.6f\n", prframecurrent->r[i], prframecurrent->gr[i]);
311 if (opt2fn_null("-sqframe", NFILE, fnm))
314 snew(suffix, GMX_PATH_MAX);
316 sprintf(hdr, "I(q), t = %f", t);
317 /* prepare output filename */
318 auto fnmdup = filenames;
319 sprintf(suffix, "-t%.2f", t);
320 add_suffix_to_output_names(fnmdup.data(), NFILE, suffix);
322 opt2fn_null("-sqframe", NFILE, fnmdup.data()), hdr, "q (nm^-1)", "s(q)/s(0)", oenv);
323 for (i = 0; i < sqframecurrent->qn; i++)
325 fprintf(fp, "%10.6f%10.6f\n", sqframecurrent->q[i], sqframecurrent->s[i]);
331 /* free pr structure */
332 sfree(prframecurrent->gr);
333 sfree(prframecurrent->r);
334 sfree(prframecurrent);
335 /* free sq structure */
336 sfree(sqframecurrent->q);
337 sfree(sqframecurrent->s);
338 sfree(sqframecurrent);
339 } while (read_next_x(oenv, status, &t, x, box));
342 /* normalize histo */
343 normalize_probability(pr->grn, pr->gr);
344 sq = convert_histogram_to_intensity_curve(pr, start_q, end_q, q_step);
346 fp = xvgropen(opt2fn_null("-pr", NFILE, fnm), "G(r)", "Distance (nm)", "Probability", oenv);
347 for (i = 0; i < pr->grn; i++)
349 fprintf(fp, "%10.6f%10.6f\n", pr->r[i], pr->gr[i]);
354 fp = xvgropen(opt2fn_null("-sq", NFILE, fnm), "I(q)", "q (nm^-1)", "s(q)/s(0)", oenv);
355 for (i = 0; i < sq->qn; i++)
357 fprintf(fp, "%10.6f%10.6f\n", sq->q[i], sq->s[i]);
370 please_cite(stdout, "Garmay2012");