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41 #include "gromacs/commandline/pargs.h"
42 #include "gromacs/fileio/matio.h"
43 #include "gromacs/fileio/tpxio.h"
44 #include "gromacs/fileio/trxio.h"
45 #include "gromacs/fileio/xvgr.h"
46 #include "gromacs/gmxana/binsearch.h"
47 #include "gromacs/gmxana/gstat.h"
48 #include "gromacs/gmxana/powerspect.h"
49 #include "gromacs/legacyheaders/macros.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/pbc.h"
53 #include "gromacs/pbcutil/rmpbc.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/smalloc.h"
59 /* Print name of first atom in all groups in index file */
60 static void print_types(atom_id index[], atom_id a[], int ngrps,
61 char *groups[], t_topology *top)
65 fprintf(stderr, "Using following groups: \n");
66 for (i = 0; i < ngrps; i++)
68 fprintf(stderr, "Groupname: %s First atomname: %s First atomnr %d\n",
69 groups[i], *(top->atoms.atomname[a[index[i]]]), a[index[i]]);
71 fprintf(stderr, "\n");
74 static void check_length(real length, int a, int b)
78 fprintf(stderr, "WARNING: distance between atoms %d and "
79 "%d > 0.3 nm (%f). Index file might be corrupt.\n",
84 static void find_tetra_order_grid(t_topology top, int ePBC,
85 int natoms, matrix box,
86 rvec x[], int maxidx, atom_id index[],
87 real *sgmean, real *skmean,
88 int nslicex, int nslicey, int nslicez,
89 real ***sggrid, real ***skgrid)
91 int ix, jx, i, j, k, l, n, *nn[4];
92 rvec dx, rj, rk, urk, urj;
93 real cost, cost2, *sgmol, *skmol, rmean, rmean2, r2, box2, *r_nn[4];
95 int slindex_x, slindex_y, slindex_z;
97 real onethird = 1.0/3.0;
100 /* dmat = init_mat(maxidx, FALSE); */
102 box2 = box[XX][XX] * box[XX][XX];
104 /* Initialize expanded sl_count array */
105 snew(sl_count, nslicex);
106 for (i = 0; i < nslicex; i++)
108 snew(sl_count[i], nslicey);
109 for (j = 0; j < nslicey; j++)
111 snew(sl_count[i][j], nslicez);
116 for (i = 0; (i < 4); i++)
118 snew(r_nn[i], natoms);
121 for (j = 0; (j < natoms); j++)
130 /* Must init pbc every step because of pressure coupling */
131 set_pbc(&pbc, ePBC, box);
132 gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
133 gmx_rmpbc(gpbc, natoms, box, x);
138 for (i = 0; (i < maxidx); i++)
139 { /* loop over index file */
141 for (j = 0; (j < maxidx); j++)
151 pbc_dx(&pbc, x[ix], x[jx], dx);
154 /* set_mat_entry(dmat,i,j,r2); */
156 /* determine the nearest neighbours */
159 r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
160 r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
161 r_nn[1][i] = r_nn[0][i]; nn[1][i] = nn[0][i];
162 r_nn[0][i] = r2; nn[0][i] = j;
164 else if (r2 < r_nn[1][i])
166 r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
167 r_nn[2][i] = r_nn[1][i]; nn[2][i] = nn[1][i];
168 r_nn[1][i] = r2; nn[1][i] = j;
170 else if (r2 < r_nn[2][i])
172 r_nn[3][i] = r_nn[2][i]; nn[3][i] = nn[2][i];
173 r_nn[2][i] = r2; nn[2][i] = j;
175 else if (r2 < r_nn[3][i])
177 r_nn[3][i] = r2; nn[3][i] = j;
182 /* calculate mean distance between nearest neighbours */
184 for (j = 0; (j < 4); j++)
186 r_nn[j][i] = sqrt(r_nn[j][i]);
195 /* Chau1998a eqn 3 */
196 /* angular part tetrahedrality order parameter per atom */
197 for (j = 0; (j < 3); j++)
199 for (k = j+1; (k < 4); k++)
201 pbc_dx(&pbc, x[ix], x[index[nn[k][i]]], rk);
202 pbc_dx(&pbc, x[ix], x[index[nn[j][i]]], rj);
207 cost = iprod(urk, urj) + onethird;
215 /* normalize sgmol between 0.0 and 1.0 */
216 sgmol[i] = 3*sgmol[i]/32;
219 /* distance part tetrahedrality order parameter per atom */
220 rmean2 = 4 * 3 * rmean * rmean;
221 for (j = 0; (j < 4); j++)
223 skmol[i] += (rmean - r_nn[j][i]) * (rmean - r_nn[j][i]) / rmean2;
224 /* printf("%d %f (%f %f %f %f) \n",
225 i, skmol[i], rmean, rmean2, r_nn[j][i], (rmean - r_nn[j][i]) );
231 /* Compute sliced stuff in x y z*/
232 slindex_x = gmx_nint((1+x[i][XX]/box[XX][XX])*nslicex) % nslicex;
233 slindex_y = gmx_nint((1+x[i][YY]/box[YY][YY])*nslicey) % nslicey;
234 slindex_z = gmx_nint((1+x[i][ZZ]/box[ZZ][ZZ])*nslicez) % nslicez;
235 sggrid[slindex_x][slindex_y][slindex_z] += sgmol[i];
236 skgrid[slindex_x][slindex_y][slindex_z] += skmol[i];
237 (sl_count[slindex_x][slindex_y][slindex_z])++;
238 } /* loop over entries in index file */
243 for (i = 0; (i < nslicex); i++)
245 for (j = 0; j < nslicey; j++)
247 for (k = 0; k < nslicez; k++)
249 if (sl_count[i][j][k] > 0)
251 sggrid[i][j][k] /= sl_count[i][j][k];
252 skgrid[i][j][k] /= sl_count[i][j][k];
261 for (i = 0; (i < 4); i++)
268 /*Determines interface from tetrahedral order parameter in box with specified binwidth. */
269 /*Outputs interface positions(bins), the number of timeframes, and the number of surface-mesh points in xy*/
271 static void calc_tetra_order_interface(const char *fnNDX, const char *fnTPS, const char *fnTRX, real binw, int tblock,
272 int *nframes, int *nslicex, int *nslicey,
273 real sgang1, real sgang2, real ****intfpos,
276 FILE *fpsg = NULL, *fpsk = NULL;
277 char *sgslfn = "sg_ang_mesh"; /* Hardcoded filenames for debugging*/
278 char *skslfn = "sk_dist_mesh";
281 char title[STRLEN], subtitle[STRLEN];
287 real sg, sk, sgintf, pos;
288 atom_id **index = NULL;
289 char **grpname = NULL;
290 int i, j, k, n, *isize, ng, nslicez, framenr;
291 real ***sg_grid = NULL, ***sk_grid = NULL, ***sg_fravg = NULL, ***sk_fravg = NULL, ****sk_4d = NULL, ****sg_4d = NULL;
295 const real onehalf = 1.0/2.0;
296 /* real ***intfpos[2]; pointers to arrays of two interface positions zcoord(framenr,xbin,ybin): intfpos[interface_index][t][nslicey*x+y]
297 * i.e 1D Row-major order in (t,x,y) */
300 read_tps_conf(fnTPS, title, &top, &ePBC, &xtop, NULL, box, FALSE);
302 *nslicex = (int)(box[XX][XX]/binw + onehalf); /*Calculate slicenr from binwidth*/
303 *nslicey = (int)(box[YY][YY]/binw + onehalf);
304 nslicez = (int)(box[ZZ][ZZ]/binw + onehalf);
309 /* get index groups */
310 printf("Select the group that contains the atoms you want to use for the tetrahedrality order parameter calculation:\n");
314 get_index(&top.atoms, fnNDX, ng, isize, index, grpname);
316 /* Analyze trajectory */
317 natoms = read_first_x(oenv, &status, fnTRX, &t, &x, box);
318 if (natoms > top.atoms.nr)
320 gmx_fatal(FARGS, "Topology (%d atoms) does not match trajectory (%d atoms)",
321 top.atoms.nr, natoms);
323 check_index(NULL, ng, index[0], NULL, natoms);
326 /*Prepare structures for temporary storage of frame info*/
327 snew(sg_grid, *nslicex);
328 snew(sk_grid, *nslicex);
329 for (i = 0; i < *nslicex; i++)
331 snew(sg_grid[i], *nslicey);
332 snew(sk_grid[i], *nslicey);
333 for (j = 0; j < *nslicey; j++)
335 snew(sg_grid[i][j], nslicez);
336 snew(sk_grid[i][j], nslicez);
345 /* Loop over frames*/
348 /*Initialize box meshes (temporary storage for each tblock frame -reinitialise every tblock steps */
349 if (framenr%tblock == 0)
351 srenew(sk_4d, *nframes+1);
352 srenew(sg_4d, *nframes+1);
353 snew(sg_fravg, *nslicex);
354 snew(sk_fravg, *nslicex);
355 for (i = 0; i < *nslicex; i++)
357 snew(sg_fravg[i], *nslicey);
358 snew(sk_fravg[i], *nslicey);
359 for (j = 0; j < *nslicey; j++)
361 snew(sg_fravg[i][j], nslicez);
362 snew(sk_fravg[i][j], nslicez);
367 find_tetra_order_grid(top, ePBC, natoms, box, x, isize[0], index[0],
368 &sg, &sk, *nslicex, *nslicey, nslicez, sg_grid, sk_grid);
369 for (i = 0; i < *nslicex; i++)
371 for (j = 0; j < *nslicey; j++)
373 for (k = 0; k < nslicez; k++)
375 sk_fravg[i][j][k] += sk_grid[i][j][k]/tblock;
376 sg_fravg[i][j][k] += sg_grid[i][j][k]/tblock;
383 if (framenr%tblock == 0)
385 sk_4d[*nframes] = sk_fravg;
386 sg_4d[*nframes] = sg_fravg;
391 while (read_next_x(oenv, status, &t, x, box));
398 /*Debugging for printing out the entire order parameter meshes.*/
401 fpsg = xvgropen(sgslfn, "S\\sg\\N Angle Order Parameter / Meshpoint", "(nm)", "S\\sg\\N", oenv);
402 fpsk = xvgropen(skslfn, "S\\sk\\N Distance Order Parameter / Meshpoint", "(nm)", "S\\sk\\N", oenv);
403 for (n = 0; n < (*nframes); n++)
405 fprintf(fpsg, "%i\n", n);
406 fprintf(fpsk, "%i\n", n);
407 for (i = 0; (i < *nslicex); i++)
409 for (j = 0; j < *nslicey; j++)
411 for (k = 0; k < nslicez; k++)
413 fprintf(fpsg, "%4f %4f %4f %8f\n", (i+0.5)*box[XX][XX]/(*nslicex), (j+0.5)*box[YY][YY]/(*nslicey), (k+0.5)*box[ZZ][ZZ]/nslicez, sg_4d[n][i][j][k]);
414 fprintf(fpsk, "%4f %4f %4f %8f\n", (i+0.5)*box[XX][XX]/(*nslicex), (j+0.5)*box[YY][YY]/(*nslicey), (k+0.5)*box[ZZ][ZZ]/nslicez, sk_4d[n][i][j][k]);
424 /* Find positions of interface z by scanning orderparam for each frame and for each xy-mesh cylinder along z*/
426 /*Simple trial: assume interface is in the middle of -sgang1 and sgang2*/
427 sgintf = 0.5*(sgang1+sgang2);
430 /*Allocate memory for interface arrays; */
432 snew((*intfpos)[0], *nframes);
433 snew((*intfpos)[1], *nframes);
435 bins = (*nslicex)*(*nslicey);
438 snew(perm, nslicez); /*permutation array for sorting along normal coordinate*/
441 for (n = 0; n < *nframes; n++)
443 snew((*intfpos)[0][n], bins);
444 snew((*intfpos)[1][n], bins);
445 for (i = 0; i < *nslicex; i++)
447 for (j = 0; j < *nslicey; j++)
449 rangeArray(perm, nslicez); /*reset permutation array to identity*/
450 /*Binsearch returns 2 bin-numbers where the order param is <= setpoint sgintf*/
451 ndx1 = start_binsearch(sg_4d[n][i][j], perm, 0, nslicez/2-1, sgintf, 1);
452 ndx2 = start_binsearch(sg_4d[n][i][j], perm, nslicez/2, nslicez-1, sgintf, -1);
453 /*Use linear interpolation to smooth out the interface position*/
455 /*left interface (0)*/
456 /*if((sg_4d[n][i][j][perm[ndx1+1]]-sg_4d[n][i][j][perm[ndx1]])/sg_4d[n][i][j][perm[ndx1]] > 0.01){
457 pos=( (sgintf-sg_4d[n][i][j][perm[ndx1]])*perm[ndx1+1]+(sg_4d[n][i][j][perm[ndx1+1]]-sgintf)*perm[ndx1 ])*/
458 (*intfpos)[0][n][j+*nslicey*i] = (perm[ndx1]+onehalf)*binw;
459 /*right interface (1)*/
460 /*alpha=(sgintf-sg_4d[n][i][j][perm[ndx2]])/(sg_4d[n][i][j][perm[ndx2]+1]-sg_4d[n][i][j][perm[ndx2]]);*/
461 /*(*intfpos)[1][n][j+*nslicey*i]=((1-alpha)*perm[ndx2]+alpha*(perm[ndx2]+1)+onehalf)*box[ZZ][ZZ]/nslicez;*/
462 (*intfpos)[1][n][j+*nslicey*i] = (perm[ndx2]+onehalf)*binw;
477 static void writesurftoxpms(real ***surf, int tblocks, int xbins, int ybins, real bw, char **outfiles, int maplevels )
482 real **profile1, **profile2;
483 real max1, max2, min1, min2, *xticks, *yticks;
484 t_rgb lo = {1, 1, 1};
485 t_rgb hi = {0, 0, 0};
486 FILE *xpmfile1, *xpmfile2;
488 /*Prepare xpm structures for output*/
490 /*Allocate memory to tick's and matrices*/
491 snew (xticks, xbins+1);
492 snew (yticks, ybins+1);
494 profile1 = mk_matrix(xbins, ybins, FALSE);
495 profile2 = mk_matrix(xbins, ybins, FALSE);
497 for (i = 0; i < xbins+1; i++)
501 for (j = 0; j < ybins+1; j++)
506 xpmfile1 = gmx_ffopen(outfiles[0], "w");
507 xpmfile2 = gmx_ffopen(outfiles[1], "w");
510 min1 = min2 = 1000.00;
512 for (n = 0; n < tblocks; n++)
514 sprintf(numbuf, "%5d", n);
515 /*Filling matrices for inclusion in xpm-files*/
516 for (i = 0; i < xbins; i++)
518 for (j = 0; j < ybins; j++)
520 profile1[i][j] = (surf[0][n][j+ybins*i]);
521 profile2[i][j] = (surf[1][n][j+ybins*i]);
522 /*Finding max and min values*/
523 if (profile1[i][j] > max1)
525 max1 = profile1[i][j];
527 if (profile1[i][j] < min1)
529 min1 = profile1[i][j];
531 if (profile2[i][j] > max2)
533 max2 = profile2[i][j];
535 if (profile2[i][j] < min2)
537 min2 = profile2[i][j];
542 write_xpm(xpmfile1, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks, profile1, min1, max1, lo, hi, &maplevels);
543 write_xpm(xpmfile2, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks, profile2, min2, max2, lo, hi, &maplevels);
546 gmx_ffclose(xpmfile1);
547 gmx_ffclose(xpmfile2);
558 static void writeraw(real ***surf, int tblocks, int xbins, int ybins, char **fnms)
563 raw1 = gmx_ffopen(fnms[0], "w");
564 raw2 = gmx_ffopen(fnms[1], "w");
565 fprintf(raw1, "#Legend\n#TBlock\n#Xbin Ybin Z t\n");
566 fprintf(raw2, "#Legend\n#TBlock\n#Xbin Ybin Z t\n");
567 for (n = 0; n < tblocks; n++)
569 fprintf(raw1, "%5d\n", n);
570 fprintf(raw2, "%5d\n", n);
571 for (i = 0; i < xbins; i++)
573 for (j = 0; j < ybins; j++)
575 fprintf(raw1, "%i %i %8.5f\n", i, j, (surf[0][n][j+ybins*i]));
576 fprintf(raw2, "%i %i %8.5f\n", i, j, (surf[1][n][j+ybins*i]));
587 int gmx_hydorder(int argc, char *argv[])
589 static const char *desc[] = {
590 "[THISMODULE] computes the tetrahedrality order parameters around a ",
591 "given atom. Both angle an distance order parameters are calculated. See",
592 "P.-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511-518.",
593 "for more details.[PAR]"
594 "[THISMODULE] calculates the order parameter in a 3d-mesh in the box, and",
595 "with 2 phases in the box gives the user the option to define a 2D interface in time",
596 "separating the faces by specifying parameters [TT]-sgang1[tt] and",
597 "[TT]-sgang2[tt] (it is important to select these judiciously)."
601 static int nsttblock = 1;
602 static int nlevels = 100;
603 static real binwidth = 1.0; /* binwidth in mesh */
605 static real sg2 = 1; /* order parameters for bulk phases */
606 static gmx_bool bFourier = FALSE;
607 static gmx_bool bRawOut = FALSE;
608 int frames, xslices, yslices; /* Dimensions of interface arrays*/
609 real ***intfpos; /* Interface arrays (intfnr,t,xy) -potentially large */
610 static char *normal_axis[] = { NULL, "z", "x", "y", NULL };
613 { "-d", FALSE, etENUM, {normal_axis},
614 "Direction of the normal on the membrane" },
615 { "-bw", FALSE, etREAL, {&binwidth},
616 "Binwidth of box mesh" },
617 { "-sgang1", FALSE, etREAL, {&sg1},
618 "tetrahedral angle parameter in Phase 1 (bulk)" },
619 { "-sgang2", FALSE, etREAL, {&sg2},
620 "tetrahedral angle parameter in Phase 2 (bulk)" },
621 { "-tblock", FALSE, etINT, {&nsttblock},
622 "Number of frames in one time-block average"},
623 { "-nlevel", FALSE, etINT, {&nlevels},
624 "Number of Height levels in 2D - XPixMaps"}
627 t_filenm fnm[] = { /* files for g_order */
628 { efTRX, "-f", NULL, ffREAD }, /* trajectory file */
629 { efNDX, "-n", NULL, ffREAD }, /* index file */
630 { efTPR, "-s", NULL, ffREAD }, /* topology file */
631 { efXPM, "-o", "intf", ffWRMULT}, /* XPM- surface maps */
632 { efOUT, "-or", "raw", ffOPTWRMULT }, /* xvgr output file */
633 { efOUT, "-Spect", "intfspect", ffOPTWRMULT}, /* Fourier spectrum interfaces */
635 #define NFILE asize(fnm)
638 const char *ndxfnm, *tpsfnm, *trxfnm;
639 char **spectra, **intfn, **raw;
640 int nfspect, nfxpm, nfraw;
643 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME,
644 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
648 bFourier = opt2bSet("-Spect", NFILE, fnm);
649 bRawOut = opt2bSet("-or", NFILE, fnm);
653 gmx_fatal(FARGS, "Can not have binwidth < 0");
656 ndxfnm = ftp2fn(efNDX, NFILE, fnm);
657 tpsfnm = ftp2fn(efTPR, NFILE, fnm);
658 trxfnm = ftp2fn(efTRX, NFILE, fnm);
661 if (strcmp(normal_axis[0], "x") == 0)
665 else if (strcmp(normal_axis[0], "y") == 0)
669 else if (strcmp(normal_axis[0], "z") == 0)
675 gmx_fatal(FARGS, "Invalid axis, use x, y or z");
681 fprintf(stderr, "Taking x axis as normal to the membrane\n");
684 fprintf(stderr, "Taking y axis as normal to the membrane\n");
687 fprintf(stderr, "Taking z axis as normal to the membrane\n");
691 /* tetraheder order parameter */
692 /* If either of the options is set we compute both */
693 nfxpm = opt2fns(&intfn, "-o", NFILE, fnm);
696 gmx_fatal(FARGS, "No or not correct number (2) of output-files: %d", nfxpm);
698 calc_tetra_order_interface(ndxfnm, tpsfnm, trxfnm, binwidth, nsttblock, &frames, &xslices, &yslices, sg1, sg2, &intfpos, oenv);
699 writesurftoxpms(intfpos, frames, xslices, yslices, binwidth, intfn, nlevels);
703 nfspect = opt2fns(&spectra, "-Spect", NFILE, fnm);
706 gmx_fatal(FARGS, "No or not correct number (2) of output-files: %d", nfspect);
708 powerspectavg(intfpos, frames, xslices, yslices, spectra);
713 nfraw = opt2fns(&raw, "-or", NFILE, fnm);
716 gmx_fatal(FARGS, "No or not correct number (2) of output-files: %d", nfraw);
718 writeraw(intfpos, frames, xslices, yslices, raw);