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39 #include "gromacs/math/utilities.h"
43 #include "gromacs/fileio/confio.h"
44 #include "gromacs/commandline/pargs.h"
46 #include "gromacs/random/random.h"
47 #include "gromacs/math/3dview.h"
51 #include "sortwater.h"
52 #include "gromacs/fileio/trxio.h"
54 static void rand_rot(int natoms, rvec x[], rvec v[], vec4 xrot[], vec4 vrot[],
55 gmx_rng_t rng, rvec max_rot)
57 mat4 mt1, mt2, mr[DIM], mtemp1, mtemp2, mtemp3, mxtot, mvtot;
63 for (i = 0; (i < natoms); i++)
65 for (m = 0; (m < DIM); m++)
67 xcm[m] += x[i][m]/natoms; /* get center of mass of one molecule */
70 fprintf(stderr, "center of geometry: %f, %f, %f\n", xcm[0], xcm[1], xcm[2]);
72 translate(-xcm[XX], -xcm[YY], -xcm[ZZ], mt1); /* move c.o.ma to origin */
73 for (m = 0; (m < DIM); m++)
75 phi = M_PI*max_rot[m]*(2*gmx_rng_uniform_real(rng) - 1)/180;
76 rotate(m, phi, mr[m]);
78 translate(xcm[XX], xcm[YY], xcm[ZZ], mt2);
80 /* For mult_matrix we need to multiply in the opposite order
81 * compared to normal mathematical notation.
83 mult_matrix(mtemp1, mt1, mr[XX]);
84 mult_matrix(mtemp2, mr[YY], mr[ZZ]);
85 mult_matrix(mtemp3, mtemp1, mtemp2);
86 mult_matrix(mxtot, mtemp3, mt2);
87 mult_matrix(mvtot, mr[XX], mtemp2);
89 for (i = 0; (i < natoms); i++)
91 m4_op(mxtot, x[i], xrot[i]);
92 m4_op(mvtot, v[i], vrot[i]);
96 static void move_x(int natoms, rvec x[], matrix box)
102 for (i = 0; (i < natoms); i++)
104 for (m = 0; (m < DIM); m++)
109 for (m = 0; (m < DIM); m++)
111 xcm[m] = 0.5*box[m][m]-xcm[m]/natoms;
113 for (i = 0; (i < natoms); i++)
115 for (m = 0; (m < DIM); m++)
122 int gmx_genconf(int argc, char *argv[])
124 const char *desc[] = {
125 "[THISMODULE] multiplies a given coordinate file by simply stacking them",
126 "on top of each other, like a small child playing with wooden blocks.",
127 "The program makes a grid of [IT]user-defined[it]",
128 "proportions ([TT]-nbox[tt]), ",
129 "and interspaces the grid point with an extra space [TT]-dist[tt].[PAR]",
130 "When option [TT]-rot[tt] is used the program does not check for overlap",
131 "between molecules on grid points. It is recommended to make the box in",
132 "the input file at least as big as the coordinates + ",
133 "van der Waals radius.[PAR]",
134 "If the optional trajectory file is given, conformations are not",
135 "generated, but read from this file and translated appropriately to",
139 const char *bugs[] = {
140 "The program should allow for random displacement of lattice points."
144 t_atoms *atoms; /* list with all atoms */
146 rvec *x, *xx, *v; /* coordinates? */
150 matrix box, boxx; /* box length matrix */
152 int natoms; /* number of atoms in one molecule */
153 int nres; /* number of molecules? */
154 int i, j, k, l, m, ndx, nrdx, nx, ny, nz;
161 { efSTX, "-f", "conf", ffREAD },
162 { efSTO, "-o", "out", ffWRITE },
163 { efTRX, "-trj", NULL, ffOPTRD }
165 #define NFILE asize(fnm)
166 static rvec nrbox = {1, 1, 1};
167 static int seed = 0; /* seed for random number generator */
168 static int nmolat = 3;
169 static int nblock = 1;
170 static gmx_bool bShuffle = FALSE;
171 static gmx_bool bSort = FALSE;
172 static gmx_bool bRandom = FALSE; /* False: no random rotations */
173 static gmx_bool bRenum = TRUE; /* renumber residues */
174 static rvec dist = {0, 0, 0}; /* space added between molecules ? */
175 static rvec max_rot = {180, 180, 180}; /* maximum rotation */
177 { "-nbox", FALSE, etRVEC, {nrbox}, "Number of boxes" },
178 { "-dist", FALSE, etRVEC, {dist}, "Distance between boxes" },
179 { "-seed", FALSE, etINT, {&seed},
180 "Random generator seed, if 0 generated from the time" },
181 { "-rot", FALSE, etBOOL, {&bRandom}, "Randomly rotate conformations" },
182 { "-shuffle", FALSE, etBOOL, {&bShuffle}, "Random shuffling of molecules" },
183 { "-sort", FALSE, etBOOL, {&bSort}, "Sort molecules on X coord" },
184 { "-block", FALSE, etINT, {&nblock},
185 "Divide the box in blocks on this number of cpus" },
186 { "-nmolat", FALSE, etINT, {&nmolat},
187 "Number of atoms per molecule, assumed to start from 0. "
188 "If you set this wrong, it will screw up your system!" },
189 { "-maxrot", FALSE, etRVEC, {max_rot}, "Maximum random rotation" },
190 { "-renumber", FALSE, etBOOL, {&bRenum}, "Renumber residues" }
193 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
194 asize(desc), desc, asize(bugs), bugs, &oenv))
201 rng = gmx_rng_init(gmx_rng_make_seed());
205 rng = gmx_rng_init(seed);
208 bTRX = ftp2bSet(efTRX, NFILE, fnm);
209 nx = (int)(nrbox[XX]+0.5);
210 ny = (int)(nrbox[YY]+0.5);
211 nz = (int)(nrbox[ZZ]+0.5);
213 if ((nx <= 0) || (ny <= 0) || (nz <= 0))
215 gmx_fatal(FARGS, "Number of boxes (-nbox) should be larger than zero");
217 if ((nmolat <= 0) && bShuffle)
219 gmx_fatal(FARGS, "Can not shuffle if the molecules only have %d atoms",
223 vol = nx*ny*nz; /* calculate volume in grid points (= nr. molecules) */
225 get_stx_coordnum(opt2fn("-f", NFILE, fnm), &natoms);
227 /* make space for all the atoms */
228 init_t_atoms(atoms, natoms*vol, FALSE);
229 snew(x, natoms*vol); /* get space for coordinates of all atoms */
230 snew(xrot, natoms); /* get space for rotation matrix? */
231 snew(v, natoms*vol); /* velocities. not really needed? */
233 /* set atoms->nr to the number in one box *
234 * to avoid complaints in read_stx_conf *
237 read_stx_conf(opt2fn("-f", NFILE, fnm), title, atoms, x, v, &ePBC, box);
239 nres = atoms->nres; /* nr of residues in one element? */
243 if (!read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &xx, boxx))
245 gmx_fatal(FARGS, "No atoms in trajectory %s", ftp2fn(efTRX, NFILE, fnm));
251 for (i = 0; i < natoms; i++)
253 copy_rvec(x[i], xx[i]);
258 for (k = 0; (k < nz); k++) /* loop over all gridpositions */
260 shift[ZZ] = k*(dist[ZZ]+box[ZZ][ZZ]);
262 for (j = 0; (j < ny); j++)
264 shift[YY] = j*(dist[YY]+box[YY][YY])+k*box[ZZ][YY];
266 for (i = 0; (i < nx); i++)
268 shift[XX] = i*(dist[XX]+box[XX][XX])+j*box[YY][XX]+k*box[ZZ][XX];
270 ndx = (i*ny*nz+j*nz+k)*natoms;
271 nrdx = (i*ny*nz+j*nz+k)*nres;
273 /* Random rotation on input coords */
276 rand_rot(natoms, xx, v, xrot, vrot, rng, max_rot);
279 for (l = 0; (l < natoms); l++)
281 for (m = 0; (m < DIM); m++)
285 x[ndx+l][m] = xrot[l][m];
286 v[ndx+l][m] = vrot[l][m];
290 x[ndx+l][m] = xx[l][m];
291 v[ndx+l][m] = v[l][m];
294 if (ePBC == epbcSCREW && i % 2 == 1)
296 /* Rotate around x axis */
297 for (m = YY; m <= ZZ; m++)
299 x[ndx+l][m] = box[YY][m] + box[ZZ][m] - x[ndx+l][m];
300 v[ndx+l][m] = -v[ndx+l][m];
303 for (m = 0; (m < DIM); m++)
305 x[ndx+l][m] += shift[m];
307 atoms->atom[ndx+l].resind = nrdx + atoms->atom[l].resind;
308 atoms->atomname[ndx+l] = atoms->atomname[l];
311 for (l = 0; (l < nres); l++)
313 atoms->resinfo[nrdx+l] = atoms->resinfo[l];
316 atoms->resinfo[nrdx+l].nr += nrdx;
321 if (!read_next_x(oenv, status, &t, xx, boxx) &&
322 ((i+1)*(j+1)*(k+1) < vol))
324 gmx_fatal(FARGS, "Not enough frames in trajectory");
335 /* make box bigger */
336 for (m = 0; (m < DIM); m++)
338 box[m][m] += dist[m];
340 svmul(nx, box[XX], box[XX]);
341 svmul(ny, box[YY], box[YY]);
342 svmul(nz, box[ZZ], box[ZZ]);
343 if (ePBC == epbcSCREW && nx % 2 == 0)
345 /* With an even number of boxes in x we can forgot about the screw */
349 /* move_x(natoms*vol,x,box); */ /* put atoms in box? */
354 /*depending on how you look at it, this is either a nasty hack or the way it should work*/
357 for (i = 0; i < atoms->nres; i++)
359 atoms->resinfo[i].nr = i+1;
366 randwater(0, atoms->nr/nmolat, nmolat, x, v, rng);
370 sortwater(0, atoms->nr/nmolat, nmolat, x, v);
372 else if (opt2parg_bSet("-block", asize(pa), pa))
374 mkcompact(0, atoms->nr/nmolat, nmolat, x, v, nblock, box);
376 gmx_rng_destroy(rng);
378 write_sto_conf(opt2fn("-o", NFILE, fnm), title, atoms, x, v, ePBC, box);