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41 #include "gromacs/math/utilities.h"
46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/math/3dview.h"
54 #include "sortwater.h"
56 #include "gromacs/fileio/trxio.h"
58 static void rand_rot(int natoms, rvec x[], rvec v[], vec4 xrot[], vec4 vrot[],
59 int *seed, rvec max_rot)
61 mat4 mt1, mt2, mr[DIM], mtemp1, mtemp2, mtemp3, mxtot, mvtot;
67 for (i = 0; (i < natoms); i++)
69 for (m = 0; (m < DIM); m++)
71 xcm[m] += x[i][m]/natoms; /* get center of mass of one molecule */
74 fprintf(stderr, "center of geometry: %f, %f, %f\n", xcm[0], xcm[1], xcm[2]);
76 translate(-xcm[XX], -xcm[YY], -xcm[ZZ], mt1); /* move c.o.ma to origin */
77 for (m = 0; (m < DIM); m++)
79 phi = M_PI*max_rot[m]*(2*rando(seed) - 1)/180;
80 rotate(m, phi, mr[m]);
82 translate(xcm[XX], xcm[YY], xcm[ZZ], mt2);
84 /* For mult_matrix we need to multiply in the opposite order
85 * compared to normal mathematical notation.
87 mult_matrix(mtemp1, mt1, mr[XX]);
88 mult_matrix(mtemp2, mr[YY], mr[ZZ]);
89 mult_matrix(mtemp3, mtemp1, mtemp2);
90 mult_matrix(mxtot, mtemp3, mt2);
91 mult_matrix(mvtot, mr[XX], mtemp2);
93 for (i = 0; (i < natoms); i++)
95 m4_op(mxtot, x[i], xrot[i]);
96 m4_op(mvtot, v[i], vrot[i]);
100 static void move_x(int natoms, rvec x[], matrix box)
106 for (i = 0; (i < natoms); i++)
108 for (m = 0; (m < DIM); m++)
113 for (m = 0; (m < DIM); m++)
115 xcm[m] = 0.5*box[m][m]-xcm[m]/natoms;
117 for (i = 0; (i < natoms); i++)
119 for (m = 0; (m < DIM); m++)
126 int gmx_genconf(int argc, char *argv[])
128 const char *desc[] = {
129 "[THISMODULE] multiplies a given coordinate file by simply stacking them",
130 "on top of each other, like a small child playing with wooden blocks.",
131 "The program makes a grid of [IT]user-defined[it]",
132 "proportions ([TT]-nbox[tt]), ",
133 "and interspaces the grid point with an extra space [TT]-dist[tt].[PAR]",
134 "When option [TT]-rot[tt] is used the program does not check for overlap",
135 "between molecules on grid points. It is recommended to make the box in",
136 "the input file at least as big as the coordinates + ",
137 "van der Waals radius.[PAR]",
138 "If the optional trajectory file is given, conformations are not",
139 "generated, but read from this file and translated appropriately to",
143 const char *bugs[] = {
144 "The program should allow for random displacement of lattice points."
148 t_atoms *atoms; /* list with all atoms */
150 rvec *x, *xx, *v; /* coordinates? */
154 matrix box, boxx; /* box length matrix */
156 int natoms; /* number of atoms in one molecule */
157 int nres; /* number of molecules? */
158 int i, j, k, l, m, ndx, nrdx, nx, ny, nz;
164 { efSTX, "-f", "conf", ffREAD },
165 { efSTO, "-o", "out", ffWRITE },
166 { efTRX, "-trj", NULL, ffOPTRD }
168 #define NFILE asize(fnm)
169 static rvec nrbox = {1, 1, 1};
170 static int seed = 0; /* seed for random number generator */
171 static int nmolat = 3;
172 static int nblock = 1;
173 static gmx_bool bShuffle = FALSE;
174 static gmx_bool bSort = FALSE;
175 static gmx_bool bRandom = FALSE; /* False: no random rotations */
176 static gmx_bool bRenum = TRUE; /* renumber residues */
177 static rvec dist = {0, 0, 0}; /* space added between molecules ? */
178 static rvec max_rot = {180, 180, 180}; /* maximum rotation */
180 { "-nbox", FALSE, etRVEC, {nrbox}, "Number of boxes" },
181 { "-dist", FALSE, etRVEC, {dist}, "Distance between boxes" },
182 { "-seed", FALSE, etINT, {&seed},
183 "Random generator seed, if 0 generated from the time" },
184 { "-rot", FALSE, etBOOL, {&bRandom}, "Randomly rotate conformations" },
185 { "-shuffle", FALSE, etBOOL, {&bShuffle}, "Random shuffling of molecules" },
186 { "-sort", FALSE, etBOOL, {&bSort}, "Sort molecules on X coord" },
187 { "-block", FALSE, etINT, {&nblock},
188 "Divide the box in blocks on this number of cpus" },
189 { "-nmolat", FALSE, etINT, {&nmolat},
190 "Number of atoms per molecule, assumed to start from 0. "
191 "If you set this wrong, it will screw up your system!" },
192 { "-maxrot", FALSE, etRVEC, {max_rot}, "Maximum random rotation" },
193 { "-renumber", FALSE, etBOOL, {&bRenum}, "Renumber residues" }
196 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
197 asize(desc), desc, asize(bugs), bugs, &oenv))
202 if (bRandom && (seed == 0))
207 bTRX = ftp2bSet(efTRX, NFILE, fnm);
208 nx = (int)(nrbox[XX]+0.5);
209 ny = (int)(nrbox[YY]+0.5);
210 nz = (int)(nrbox[ZZ]+0.5);
212 if ((nx <= 0) || (ny <= 0) || (nz <= 0))
214 gmx_fatal(FARGS, "Number of boxes (-nbox) should be larger than zero");
216 if ((nmolat <= 0) && bShuffle)
218 gmx_fatal(FARGS, "Can not shuffle if the molecules only have %d atoms",
222 vol = nx*ny*nz; /* calculate volume in grid points (= nr. molecules) */
224 get_stx_coordnum(opt2fn("-f", NFILE, fnm), &natoms);
226 /* make space for all the atoms */
227 init_t_atoms(atoms, natoms*vol, FALSE);
228 snew(x, natoms*vol); /* get space for coordinates of all atoms */
229 snew(xrot, natoms); /* get space for rotation matrix? */
230 snew(v, natoms*vol); /* velocities. not really needed? */
232 /* set atoms->nr to the number in one box *
233 * to avoid complaints in read_stx_conf *
236 read_stx_conf(opt2fn("-f", NFILE, fnm), title, atoms, x, v, &ePBC, box);
238 nres = atoms->nres; /* nr of residues in one element? */
242 if (!read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &xx, boxx))
244 gmx_fatal(FARGS, "No atoms in trajectory %s", ftp2fn(efTRX, NFILE, fnm));
250 for (i = 0; i < natoms; i++)
252 copy_rvec(x[i], xx[i]);
257 for (k = 0; (k < nz); k++) /* loop over all gridpositions */
259 shift[ZZ] = k*(dist[ZZ]+box[ZZ][ZZ]);
261 for (j = 0; (j < ny); j++)
263 shift[YY] = j*(dist[YY]+box[YY][YY])+k*box[ZZ][YY];
265 for (i = 0; (i < nx); i++)
267 shift[XX] = i*(dist[XX]+box[XX][XX])+j*box[YY][XX]+k*box[ZZ][XX];
269 ndx = (i*ny*nz+j*nz+k)*natoms;
270 nrdx = (i*ny*nz+j*nz+k)*nres;
272 /* Random rotation on input coords */
275 rand_rot(natoms, xx, v, xrot, vrot, &seed, max_rot);
278 for (l = 0; (l < natoms); l++)
280 for (m = 0; (m < DIM); m++)
284 x[ndx+l][m] = xrot[l][m];
285 v[ndx+l][m] = vrot[l][m];
289 x[ndx+l][m] = xx[l][m];
290 v[ndx+l][m] = v[l][m];
293 if (ePBC == epbcSCREW && i % 2 == 1)
295 /* Rotate around x axis */
296 for (m = YY; m <= ZZ; m++)
298 x[ndx+l][m] = box[YY][m] + box[ZZ][m] - x[ndx+l][m];
299 v[ndx+l][m] = -v[ndx+l][m];
302 for (m = 0; (m < DIM); m++)
304 x[ndx+l][m] += shift[m];
306 atoms->atom[ndx+l].resind = nrdx + atoms->atom[l].resind;
307 atoms->atomname[ndx+l] = atoms->atomname[l];
310 for (l = 0; (l < nres); l++)
312 atoms->resinfo[nrdx+l] = atoms->resinfo[l];
315 atoms->resinfo[nrdx+l].nr += nrdx;
320 if (!read_next_x(oenv, status, &t, xx, boxx) &&
321 ((i+1)*(j+1)*(k+1) < vol))
323 gmx_fatal(FARGS, "Not enough frames in trajectory");
334 /* make box bigger */
335 for (m = 0; (m < DIM); m++)
337 box[m][m] += dist[m];
339 svmul(nx, box[XX], box[XX]);
340 svmul(ny, box[YY], box[YY]);
341 svmul(nz, box[ZZ], box[ZZ]);
342 if (ePBC == epbcSCREW && nx % 2 == 0)
344 /* With an even number of boxes in x we can forgot about the screw */
348 /* move_x(natoms*vol,x,box); */ /* put atoms in box? */
353 /*depending on how you look at it, this is either a nasty hack or the way it should work*/
356 for (i = 0; i < atoms->nres; i++)
358 atoms->resinfo[i].nr = i+1;
365 randwater(0, atoms->nr/nmolat, nmolat, x, v, &seed);
369 sortwater(0, atoms->nr/nmolat, nmolat, x, v);
371 else if (opt2parg_bSet("-block", asize(pa), pa))
373 mkcompact(0, atoms->nr/nmolat, nmolat, x, v, nblock, box);
376 write_sto_conf(opt2fn("-o", NFILE, fnm), title, atoms, x, v, ePBC, box);