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42 #include "gromacs/commandline/pargs.h"
43 #include "gromacs/fileio/confio.h"
44 #include "gromacs/fileio/matio.h"
45 #include "gromacs/fileio/trxio.h"
46 #include "gromacs/gmxana/gmx_ana.h"
47 #include "gromacs/gmxana/gstat.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/txtdump.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/legacyheaders/viewit.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/utility/cstringutil.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/gmxassert.h"
59 #include "gromacs/utility/smalloc.h"
61 int gmx_densmap(int argc, char *argv[])
63 const char *desc[] = {
64 "[THISMODULE] computes 2D number-density maps.",
65 "It can make planar and axial-radial density maps.",
66 "The output [REF].xpm[ref] file can be visualized with for instance xv",
67 "and can be converted to postscript with [TT]xpm2ps[tt].",
68 "Optionally, output can be in text form to a [REF].dat[ref] file with [TT]-od[tt], instead of the usual [REF].xpm[ref] file with [TT]-o[tt].",
70 "The default analysis is a 2-D number-density map for a selected",
71 "group of atoms in the x-y plane.",
72 "The averaging direction can be changed with the option [TT]-aver[tt].",
73 "When [TT]-xmin[tt] and/or [TT]-xmax[tt] are set only atoms that are",
74 "within the limit(s) in the averaging direction are taken into account.",
75 "The grid spacing is set with the option [TT]-bin[tt].",
76 "When [TT]-n1[tt] or [TT]-n2[tt] is non-zero, the grid",
77 "size is set by this option.",
78 "Box size fluctuations are properly taken into account.",
80 "When options [TT]-amax[tt] and [TT]-rmax[tt] are set, an axial-radial",
81 "number-density map is made. Three groups should be supplied, the centers",
82 "of mass of the first two groups define the axis, the third defines the",
83 "analysis group. The axial direction goes from -amax to +amax, where",
84 "the center is defined as the midpoint between the centers of mass and",
85 "the positive direction goes from the first to the second center of mass.",
86 "The radial direction goes from 0 to rmax or from -rmax to +rmax",
87 "when the [TT]-mirror[tt] option has been set.",
89 "The normalization of the output is set with the [TT]-unit[tt] option.",
90 "The default produces a true number density. Unit [TT]nm-2[tt] leaves out",
91 "the normalization for the averaging or the angular direction.",
92 "Option [TT]count[tt] produces the count for each grid cell.",
93 "When you do not want the scale in the output to go",
94 "from zero to the maximum density, you can set the maximum",
95 "with the option [TT]-dmax[tt]."
97 static int n1 = 0, n2 = 0;
98 static real xmin = -1, xmax = -1, bin = 0.02, dmin = 0, dmax = 0, amax = 0, rmax = 0;
99 static gmx_bool bMirror = FALSE, bSums = FALSE;
100 static const char *eaver[] = { NULL, "z", "y", "x", NULL };
101 static const char *eunit[] = { NULL, "nm-3", "nm-2", "count", NULL };
104 { "-bin", FALSE, etREAL, {&bin},
106 { "-aver", FALSE, etENUM, {eaver},
107 "The direction to average over" },
108 { "-xmin", FALSE, etREAL, {&xmin},
109 "Minimum coordinate for averaging" },
110 { "-xmax", FALSE, etREAL, {&xmax},
111 "Maximum coordinate for averaging" },
112 { "-n1", FALSE, etINT, {&n1},
113 "Number of grid cells in the first direction" },
114 { "-n2", FALSE, etINT, {&n2},
115 "Number of grid cells in the second direction" },
116 { "-amax", FALSE, etREAL, {&amax},
117 "Maximum axial distance from the center"},
118 { "-rmax", FALSE, etREAL, {&rmax},
119 "Maximum radial distance" },
120 { "-mirror", FALSE, etBOOL, {&bMirror},
121 "Add the mirror image below the axial axis" },
122 { "-sums", FALSE, etBOOL, {&bSums},
123 "Print density sums (1D map) to stdout" },
124 { "-unit", FALSE, etENUM, {eunit},
125 "Unit for the output" },
126 { "-dmin", FALSE, etREAL, {&dmin},
127 "Minimum density in output"},
128 { "-dmax", FALSE, etREAL, {&dmax},
129 "Maximum density in output (0 means calculate it)"},
131 gmx_bool bXmin, bXmax, bRadial;
136 rvec *x, xcom[2], direction, center, dx;
140 int cav = 0, c1 = 0, c2 = 0;
141 char **grpname, title[256], buf[STRLEN];
143 int i, j, k, l, ngrps, anagrp, *gnx = NULL, nindex, nradial = 0, nfr, nmpower;
144 atom_id **ind = NULL, *index;
145 real **grid, maxgrid, m1, m2, box1, box2, *tickx, *tickz, invcellvol;
146 real invspa = 0, invspz = 0, axial, r, vol_old, vol, rowsum;
148 t_rgb rlo = {1, 1, 1}, rhi = {0, 0, 0};
150 const char *label[] = { "x (nm)", "y (nm)", "z (nm)" };
152 { efTRX, "-f", NULL, ffREAD },
153 { efTPS, NULL, NULL, ffOPTRD },
154 { efNDX, NULL, NULL, ffOPTRD },
155 { efDAT, "-od", "densmap", ffOPTWR },
156 { efXPM, "-o", "densmap", ffWRITE }
158 #define NFILE asize(fnm)
163 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
164 NFILE, fnm, npargs, pa, asize(desc), desc, 0, NULL, &oenv))
169 bXmin = opt2parg_bSet("-xmin", npargs, pa);
170 bXmax = opt2parg_bSet("-xmax", npargs, pa);
171 bRadial = (amax > 0 || rmax > 0);
174 if (amax <= 0 || rmax <= 0)
176 gmx_fatal(FARGS, "Both amax and rmax should be larger than zero");
180 GMX_RELEASE_ASSERT(eunit[0] != NULL, "Option setting inconsistency; eunit[0] is NULL");
182 if (std::strcmp(eunit[0], "nm-3") == 0)
187 else if (std::strcmp(eunit[0], "nm-2") == 0)
198 if (ftp2bSet(efTPS, NFILE, fnm) || !ftp2bSet(efNDX, NFILE, fnm))
200 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &x, NULL, box,
206 fprintf(stderr, "\nSelect an analysis group\n");
212 "\nSelect two groups to define the axis and an analysis group\n");
215 snew(grpname, ngrps);
217 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), ngrps, gnx, ind, grpname);
219 nindex = gnx[anagrp];
223 if ((gnx[0] > 1 || gnx[1] > 1) && !ftp2bSet(efTPS, NFILE, fnm))
225 gmx_fatal(FARGS, "No run input file was supplied (option -s), this is required for the center of mass calculation");
229 GMX_RELEASE_ASSERT(eaver[0] != NULL, "Option setting inconsistency; eaver[0] is NULL");
233 case 'x': cav = XX; c1 = YY; c2 = ZZ; break;
234 case 'y': cav = YY; c1 = XX; c2 = ZZ; break;
235 case 'z': cav = ZZ; c1 = XX; c2 = YY; break;
238 read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
244 n1 = static_cast<int>(box[c1][c1]/bin + 0.5);
248 n2 = static_cast<int>(box[c2][c2]/bin + 0.5);
253 n1 = static_cast<int>(2*amax/bin + 0.5);
254 nradial = static_cast<int>(rmax/bin + 0.5);
255 /* cppcheck-suppress zerodiv fixed in 1.68-dev */
256 invspa = n1/(2*amax);
257 /* cppcheck-suppress zerodiv fixed in 1.68-dev */
258 invspz = nradial/rmax;
270 for (i = 0; i < n1; i++)
287 invcellvol /= det(box);
289 else if (nmpower == -2)
291 invcellvol /= box[c1][c1]*box[c2][c2];
293 for (i = 0; i < nindex; i++)
296 if ((!bXmin || x[j][cav] >= xmin) &&
297 (!bXmax || x[j][cav] <= xmax))
299 m1 = x[j][c1]/box[c1][c1];
308 m2 = x[j][c2]/box[c2][c2];
317 grid[static_cast<int>(m1*n1)][static_cast<int>(m2*n2)] += invcellvol;
323 set_pbc(&pbc, ePBC, box);
324 for (i = 0; i < 2; i++)
328 /* One atom, just copy the coordinates */
329 copy_rvec(x[ind[i][0]], xcom[i]);
333 /* Calculate the center of mass */
336 for (j = 0; j < gnx[i]; j++)
339 m = top.atoms.atom[k].m;
340 for (l = 0; l < DIM; l++)
342 xcom[i][l] += m*x[k][l];
346 svmul(1/mtot, xcom[i], xcom[i]);
349 pbc_dx(&pbc, xcom[1], xcom[0], direction);
350 for (i = 0; i < DIM; i++)
352 center[i] = xcom[0][i] + 0.5*direction[i];
354 unitv(direction, direction);
355 for (i = 0; i < nindex; i++)
358 pbc_dx(&pbc, x[j], center, dx);
359 axial = iprod(dx, direction);
360 r = std::sqrt(norm2(dx) - axial*axial);
361 if (axial >= -amax && axial < amax && r < rmax)
367 grid[static_cast<int>((axial + amax)*invspa)][static_cast<int>(r*invspz)] += 1;
373 while (read_next_x(oenv, status, &t, x, box));
376 /* normalize gridpoints */
380 for (i = 0; i < n1; i++)
382 for (j = 0; j < n2; j++)
385 if (grid[i][j] > maxgrid)
387 maxgrid = grid[i][j];
394 for (i = 0; i < n1; i++)
397 for (j = 0; j < nradial; j++)
401 case -3: vol = M_PI*(j+1)*(j+1)/(invspz*invspz*invspa); break;
402 case -2: vol = (j+1)/(invspz*invspa); break;
403 default: vol = j+1; break;
413 grid[i][k] /= nfr*(vol - vol_old);
416 grid[i][nradial-1-j] = grid[i][k];
419 if (grid[i][k] > maxgrid)
421 maxgrid = grid[i][k];
426 fprintf(stdout, "\n The maximum density is %f %s\n", maxgrid, unit);
436 /* normalize box-axes */
439 for (i = 0; i <= n1; i++)
441 tickx[i] = i*box1/n1;
443 for (i = 0; i <= n2; i++)
445 tickz[i] = i*box2/n2;
450 for (i = 0; i <= n1; i++)
452 tickx[i] = i/invspa - amax;
456 for (i = 0; i <= n2; i++)
458 tickz[i] = i/invspz - rmax;
463 for (i = 0; i <= n2; i++)
472 for (i = 0; i < n1; ++i)
474 fprintf(stdout, "Density sums:\n");
476 for (j = 0; j < n2; ++j)
478 rowsum += grid[i][j];
480 fprintf(stdout, "%g\t", rowsum);
482 fprintf(stdout, "\n");
485 sprintf(buf, "%s number density", grpname[anagrp]);
486 if (!bRadial && (bXmin || bXmax))
490 sprintf(buf+std::strlen(buf), ", %c > %g nm", eaver[0][0], xmin);
494 sprintf(buf+std::strlen(buf), ", %c < %g nm", eaver[0][0], xmax);
498 sprintf(buf+std::strlen(buf), ", %c: %g - %g nm", eaver[0][0], xmin, xmax);
501 if (ftp2bSet(efDAT, NFILE, fnm))
503 fp = gmx_ffopen(ftp2fn(efDAT, NFILE, fnm), "w");
504 /*optional text form output: first row is tickz; first col is tickx */
506 for (j = 0; j < n2; ++j)
508 fprintf(fp, "%g\t", tickz[j]);
512 for (i = 0; i < n1; ++i)
514 fprintf(fp, "%g\t", tickx[i]);
515 for (j = 0; j < n2; ++j)
517 fprintf(fp, "%g\t", grid[i][j]);
525 fp = gmx_ffopen(ftp2fn(efXPM, NFILE, fnm), "w");
526 write_xpm(fp, MAT_SPATIAL_X | MAT_SPATIAL_Y, buf, unit,
527 bRadial ? "axial (nm)" : label[c1], bRadial ? "r (nm)" : label[c2],
528 n1, n2, tickx, tickz, grid, dmin, maxgrid, rlo, rhi, &nlev);
532 do_view(oenv, opt2fn("-o", NFILE, fnm), NULL);