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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/commandline/viewit.h"
45 #include "gromacs/correlationfunctions/autocorr.h"
46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/trxio.h"
48 #include "gromacs/fileio/xvgr.h"
49 #include "gromacs/gmxana/gmx_ana.h"
50 #include "gromacs/gmxana/gstat.h"
51 #include "gromacs/gmxana/princ.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/units.h"
54 #include "gromacs/math/utilities.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/pbcutil/rmpbc.h"
57 #include "gromacs/topology/index.h"
58 #include "gromacs/topology/topology.h"
59 #include "gromacs/utility/arraysize.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/smalloc.h"
64 static real calc_gyro(rvec x[],
77 real gyro, dx2, m0, Itot;
82 principal_comp(gnx, index, atom, x, trans, d);
88 for (m = 0; (m < DIM); m++)
90 d[m] = std::sqrt(d[m] / tm);
92 /* rotate_atoms(gnx,index,x,trans); */
95 for (i = 0; (i < gnx); i++)
100 m0 = std::abs(atom[ii].q);
106 for (m = 0; (m < DIM); m++)
108 dx2 = x[ii][m] * x[ii][m];
112 gyro = comp[XX] + comp[YY] + comp[ZZ];
114 for (m = 0; (m < DIM); m++)
116 gvec[m] = std::sqrt((gyro - comp[m]) / tm);
119 return std::sqrt(gyro / tm);
122 static void calc_gyro_z(rvec x[], matrix box, int gnx, const int index[], t_atom atom[], int nz, real time, FILE* out)
124 static dvec* inertia = nullptr;
125 static double* tm = nullptr;
127 real zf, w, sdet, e1, e2;
129 if (inertia == nullptr)
135 for (i = 0; i < nz; i++)
137 clear_dvec(inertia[i]);
141 for (i = 0; (i < gnx); i++)
144 zf = nz * x[ii][ZZ] / box[ZZ][ZZ];
153 for (j = 0; j < 2; j++)
155 zi = static_cast<int>(zf + j);
160 w = atom[ii].m * (1 + std::cos(M_PI * (zf - zi)));
161 inertia[zi][0] += w * gmx::square(x[ii][YY]);
162 inertia[zi][1] += w * gmx::square(x[ii][XX]);
163 inertia[zi][2] -= w * x[ii][XX] * x[ii][YY];
167 fprintf(out, "%10g", time);
168 for (j = 0; j < nz; j++)
170 for (i = 0; i < 3; i++)
172 inertia[j][i] /= tm[j];
174 sdet = std::sqrt(gmx::square(inertia[j][0] - inertia[j][1]) + 4 * gmx::square(inertia[j][2]));
175 e1 = std::sqrt(0.5 * (inertia[j][0] + inertia[j][1] + sdet));
176 e2 = std::sqrt(0.5 * (inertia[j][0] + inertia[j][1] - sdet));
177 fprintf(out, " %5.3f %5.3f", e1, e2);
183 int gmx_gyrate(int argc, char* argv[])
185 const char* desc[] = {
186 "[THISMODULE] computes the radius of gyration of a molecule",
187 "and the radii of gyration about the [IT]x[it]-, [IT]y[it]- and [IT]z[it]-axes,",
188 "as a function of time. The atoms are explicitly mass weighted.[PAR]",
189 "The axis components corresponds to the mass-weighted root-mean-square",
190 "of the radii components orthogonal to each axis, for example:[PAR]",
191 "Rg(x) = sqrt((sum_i m_i (R_i(y)^2 + R_i(z)^2))/(sum_i m_i)).[PAR]",
192 "With the [TT]-nmol[tt] option the radius of gyration will be calculated",
193 "for multiple molecules by splitting the analysis group in equally",
195 "With the option [TT]-nz[tt] 2D radii of gyration in the [IT]x-y[it] plane",
196 "of slices along the [IT]z[it]-axis are calculated."
198 static int nmol = 1, nz = 0;
199 static gmx_bool bQ = FALSE, bRot = FALSE, bMOI = FALSE;
201 { "-nmol", FALSE, etINT, { &nmol }, "The number of molecules to analyze" },
206 "Use absolute value of the charge of an atom as weighting factor instead of mass" },
211 "Calculate the radii of gyration about the principal axes." },
216 "Calculate the moments of inertia (defined by the principal axes)." },
221 "Calculate the 2D radii of gyration of this number of slices along the z-axis" },
228 rvec xcm, gvec, gvec1;
231 real** moi_trans = nullptr;
232 int max_moi = 0, delta_moi = 100;
233 rvec d, d1; /* eigenvalues of inertia tensor */
234 real t, t0, tm, gyro;
237 int j, m, gnx, nam, mol;
239 gmx_output_env_t* oenv;
240 gmx_rmpbc_t gpbc = nullptr;
241 const char* leg[] = { "Rg", "Rg\\sX\\N", "Rg\\sY\\N", "Rg\\sZ\\N" };
242 const char* legI[] = { "Itot", "I1", "I2", "I3" };
243 #define NLEG asize(leg)
245 { efTRX, "-f", nullptr, ffREAD }, { efTPS, nullptr, nullptr, ffREAD },
246 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, nullptr, "gyrate", ffWRITE },
247 { efXVG, "-acf", "moi-acf", ffOPTWR },
249 #define NFILE asize(fnm)
254 ppa = add_acf_pargs(&npargs, pa);
256 if (!parse_common_args(
257 &argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, npargs, ppa, asize(desc), desc, 0, nullptr, &oenv))
262 bACF = opt2bSet("-acf", NFILE, fnm);
263 if (bACF && nmol != 1)
265 gmx_fatal(FARGS, "Can only do acf with nmol=1");
267 bRot = bRot || bMOI || bACF;
274 printf("Will rotate system along principal axes\n");
275 snew(moi_trans, DIM);
279 printf("Will print moments of inertia\n");
284 printf("Will print radius normalised by charge\n");
287 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x, nullptr, box, TRUE);
288 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &gnx, &index, &grpname);
290 if (nmol > gnx || gnx % nmol != 0)
292 gmx_fatal(FARGS, "The number of atoms in the group (%d) is not a multiple of nmol (%d)", gnx, nmol);
296 natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
303 out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
304 "Radius of Charge (total and around axes)",
311 out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
312 "Moments of inertia (total and around axes)",
314 "I (a.m.u. nm\\S2\\N)",
319 out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
320 "Radius of gyration (total and around axes)",
327 xvgr_legend(out, NLEG, legI, oenv);
333 if (output_env_get_print_xvgr_codes(oenv))
335 fprintf(out, "@ subtitle \"Axes are principal component axes\"\n");
338 xvgr_legend(out, NLEG, leg, oenv);
342 gpbc = gmx_rmpbc_init(&top.idef, pbcType, natoms);
348 gmx_rmpbc_copy(gpbc, natoms, box, x, x_s);
355 for (mol = 0; mol < nmol; mol++)
357 tm = sub_xcm(nz == 0 ? x_s : x, nam, index + mol * nam, top.atoms.atom, xcm, bQ);
361 x_s, nam, index + mol * nam, top.atoms.atom, tm, gvec1, d1, bQ, bRot, bMOI, trans);
365 calc_gyro_z(x, box, nam, index + mol * nam, top.atoms.atom, nz, t, out);
367 rvec_inc(gvec, gvec1);
373 svmul(1.0 / nmol, gvec, gvec);
374 svmul(1.0 / nmol, d, d);
383 max_moi += delta_moi;
384 for (m = 0; (m < DIM); m++)
386 srenew(moi_trans[m], max_moi * DIM);
389 for (m = 0; (m < DIM); m++)
391 copy_rvec(trans[m], moi_trans[m] + DIM * j);
393 fprintf(out, "%10g %10g %10g %10g %10g\n", t, gyro, d[XX], d[YY], d[ZZ]);
397 fprintf(out, "%10g %10g %10g %10g %10g\n", t, gyro, gvec[XX], gvec[YY], gvec[ZZ]);
401 } while (read_next_x(oenv, status, &t, x, box));
405 gmx_rmpbc_done(gpbc);
412 int mode = eacVector;
414 do_autocorr(opt2fn("-acf", NFILE, fnm),
416 "Moment of inertia vector ACF",
423 do_view(oenv, opt2fn("-acf", NFILE, fnm), "-nxy");
426 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy");