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39 #include "insert-molecules.h"
41 #include "gromacs/commandline/pargs.h"
42 #include "gromacs/fileio/confio.h"
43 #include "gromacs/fileio/xvgr.h"
44 #include "gromacs/gmxlib/conformation-utilities.h"
45 #include "gromacs/gmxpreprocess/addconf.h"
46 #include "gromacs/gmxpreprocess/read-conformation.h"
47 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/legacyheaders/names.h"
49 #include "gromacs/legacyheaders/typedefs.h"
50 #include "gromacs/math/utilities.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/ishift.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/random/random.h"
55 #include "gromacs/topology/atomprop.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/futil.h"
59 #include "gromacs/utility/smalloc.h"
61 static gmx_bool in_box(t_pbc *pbc, rvec x)
66 /* pbc_dx_aiuc only works correctly with the rectangular box center */
67 calc_box_center(ecenterRECT, pbc->box, box_center);
69 shift = pbc_dx_aiuc(pbc, x, box_center, dx);
71 return (shift == CENTRAL);
74 /* This is a (maybe) slow workaround to avoid the neighbor searching in addconf.c, which
75 * leaks memory (May 2012). The function could be deleted as soon as the memory leaks
77 * However, when inserting a small molecule in a system containing not too many atoms,
78 * allPairsDistOk is probably even faster than the other code.
81 allPairsDistOk(t_atoms *atoms, rvec *x, real *exclusionDistances,
83 t_atoms *atoms_insrt, rvec *x_n, real *exclusionDistances_insrt)
90 set_pbc(&pbc, ePBC, box);
91 for (i = 0; i < atoms->nr; i++)
93 for (j = 0; j < atoms_insrt->nr; j++)
95 pbc_dx(&pbc, x[i], x_n[j], dx);
97 r2 = sqr(exclusionDistances[i]+exclusionDistances_insrt[j]);
107 /* enum for random rotations of inserted solutes */
109 en_rot, en_rotXYZ, en_rotZ, en_rotNone, en_NR
112 static char *insert_mols(const char *mol_insrt, int nmol_insrt, int ntry, int seed,
113 t_atoms *atoms, rvec **x, real **exclusionDistances, int ePBC, matrix box,
115 real defaultDistance, real scaleFactor, real rshell,
116 const output_env_t oenv,
117 const char* posfn, const rvec deltaR, int enum_rot,
118 gmx_bool bCheckAllPairDist)
121 static char *title_insrt;
124 real *exclusionDistances_insrt;
127 int i, mol, onr, ncol;
128 real alfa = 0., beta = 0., gamma = 0.;
134 rng = gmx_rng_init(seed);
135 set_pbc(&pbc, ePBC, box);
137 /* read number of atoms of insert molecules */
140 get_stx_coordnum(mol_insrt, &natoms);
143 gmx_fatal(FARGS, "No molecule in %s, please check your input\n", mol_insrt);
145 init_t_atoms(&atoms_insrt, natoms, FALSE);
147 /* allocate memory for atom coordinates of insert molecules */
148 snew(x_insrt, atoms_insrt.nr);
149 snew(atoms_insrt.resinfo, atoms_insrt.nr);
150 snew(atoms_insrt.atomname, atoms_insrt.nr);
151 snew(atoms_insrt.atom, atoms_insrt.nr);
152 atoms_insrt.pdbinfo = NULL;
153 snew(x_n, atoms_insrt.nr);
154 snew(title_insrt, STRLEN);
156 /* read residue number, residue names, atomnames, coordinates etc. */
157 fprintf(stderr, "Reading molecule configuration \n");
158 read_stx_conf(mol_insrt, title_insrt, &atoms_insrt, x_insrt, NULL,
159 &ePBC_insrt, box_insrt);
160 fprintf(stderr, "%s\nContaining %d atoms in %d residue\n",
161 title_insrt, atoms_insrt.nr, atoms_insrt.nres);
162 srenew(atoms_insrt.resinfo, atoms_insrt.nres);
164 /* initialise distance arrays for inserted molecules */
165 exclusionDistances_insrt = makeExclusionDistances(&atoms_insrt, aps, defaultDistance, scaleFactor);
167 /* With -ip, take nmol_insrt from file posfn */
170 nmol_insrt = read_xvg(posfn, &rpos, &ncol);
173 gmx_fatal(FARGS, "Expected 3 columns (x/y/z coordinates) in file %s\n", ncol, posfn);
175 fprintf(stderr, "Read %d positions from file %s\n\n", nmol_insrt, posfn);
178 srenew(atoms->resinfo, (atoms->nres+nmol_insrt*atoms_insrt.nres));
179 srenew(atoms->atomname, (atoms->nr+atoms_insrt.nr*nmol_insrt));
180 srenew(atoms->atom, (atoms->nr+atoms_insrt.nr*nmol_insrt));
181 srenew(*x, (atoms->nr+atoms_insrt.nr*nmol_insrt));
182 srenew(*exclusionDistances, (atoms->nr+atoms_insrt.nr*nmol_insrt));
185 while ((mol < nmol_insrt) && (trial < ntry*nmol_insrt))
187 fprintf(stderr, "\rTry %d", trial++);
188 for (i = 0; (i < atoms_insrt.nr); i++)
190 copy_rvec(x_insrt[i], x_n[i]);
195 alfa = 2*M_PI * gmx_rng_uniform_real(rng);
196 beta = 2*M_PI * gmx_rng_uniform_real(rng);
197 gamma = 2*M_PI * gmx_rng_uniform_real(rng);
201 gamma = 2*M_PI * gmx_rng_uniform_real(rng);
204 alfa = beta = gamma = 0.;
207 if (enum_rot == en_rotXYZ || (enum_rot == en_rotZ))
209 rotate_conf(atoms_insrt.nr, x_n, NULL, alfa, beta, gamma);
213 /* insert at random positions */
214 offset_x[XX] = box[XX][XX] * gmx_rng_uniform_real(rng);
215 offset_x[YY] = box[YY][YY] * gmx_rng_uniform_real(rng);
216 offset_x[ZZ] = box[ZZ][ZZ] * gmx_rng_uniform_real(rng);
217 make_new_box(atoms_insrt.nr, x_n, box_insrt, offset_x, TRUE);
218 if (!in_box(&pbc, x_n[0]) || !in_box(&pbc, x_n[atoms_insrt.nr-1]))
225 /* Insert at positions taken from option -ip file */
226 offset_x[XX] = rpos[XX][mol] + deltaR[XX]*(2 * gmx_rng_uniform_real(rng)-1);
227 offset_x[YY] = rpos[YY][mol] + deltaR[YY]*(2 * gmx_rng_uniform_real(rng)-1);
228 offset_x[ZZ] = rpos[ZZ][mol] + deltaR[ZZ]*(2 * gmx_rng_uniform_real(rng)-1);
229 for (i = 0; i < atoms_insrt.nr; i++)
231 rvec_inc(x_n[i], offset_x);
237 /* This is a (maybe) slow workaround to avoid too many calls of add_conf, which
238 * leaks memory (status May 2012). If the momory leaks in add_conf() are fixed,
239 * this check could be removed. Note, however, that allPairsDistOk is probably
240 * even faster than add_conf() when inserting a small molecule into a moderately
243 if (bCheckAllPairDist && !allPairsDistOk(atoms, *x, *exclusionDistances, ePBC, box, &atoms_insrt, x_n, exclusionDistances_insrt))
248 add_conf(atoms, x, NULL, exclusionDistances, FALSE, ePBC, box, TRUE,
249 &atoms_insrt, x_n, NULL, exclusionDistances_insrt, FALSE, rshell, 0, oenv);
251 if (atoms->nr == (atoms_insrt.nr+onr))
254 fprintf(stderr, " success (now %d atoms)!\n", atoms->nr);
257 gmx_rng_destroy(rng);
258 srenew(atoms->resinfo, atoms->nres);
259 srenew(atoms->atomname, atoms->nr);
260 srenew(atoms->atom, atoms->nr);
261 srenew(*x, atoms->nr);
262 srenew(*exclusionDistances, atoms->nr);
264 fprintf(stderr, "\n");
265 /* print number of molecules added */
266 fprintf(stderr, "Added %d molecules (out of %d requested) of %s\n",
267 mol, nmol_insrt, *atoms_insrt.resinfo[0].name);
270 sfree(exclusionDistances_insrt);
271 done_atom(&atoms_insrt);
276 int gmx_insert_molecules(int argc, char *argv[])
278 const char *desc[] = {
279 "[THISMODULE] inserts [TT]-nmol[tt] copies of the system specified in",
280 "the [TT]-ci[tt] input file. The insertions take place either into",
281 "vacant space in the solute conformation given with [TT]-f[tt], or",
282 "into an empty box given by [TT]-box[tt]. Specifying both [TT]-f[tt]",
283 "and [TT]-box[tt] behaves like [TT]-f[tt], but places a new box",
284 "around the solute before insertions. Any velocities present are",
287 "By default, the insertion positions are random (with initial seed",
288 "specified by [TT]-seed[tt]). The program iterates until [TT]-nmol[tt]",
289 "molecules have been inserted in the box. Molecules are not inserted",
290 "where the distance between any existing atom and any atom of the",
291 "inserted molecule is less than the sum based on the van der Waals",
292 "radii of both atoms. A database ([TT]vdwradii.dat[tt]) of van der",
293 "Waals radii is read by the program, and the resulting radii scaled",
294 "by [TT]-scale[tt]. If radii are not found in the database, those"
295 "atoms are assigned the (pre-scaled) distance [TT]-radius[tt].[PAR]",
297 "A total of [TT]-nmol[tt] * [TT]-try[tt] insertion attempts are made",
298 "before giving up. Increase [TT]-try[tt] if you have several small",
299 "holes to fill. Option [TT]-rot[tt] specifies whether the insertion",
300 "molecules are randomly oriented before insertion attempts.[PAR]",
302 "Alternatively, the molecules can be inserted only at positions defined in",
303 "positions.dat ([TT]-ip[tt]). That file should have 3 columns (x,y,z),",
304 "that give the displacements compared to the input molecule position",
305 "([TT]-ci[tt]). Hence, if that file should contain the absolute",
306 "positions, the molecule must be centered on (0,0,0) before using",
307 "[THISMODULE] (e.g. from [gmx-editconf] [TT]-center[tt]).",
308 "Comments in that file starting with # are ignored. Option [TT]-dr[tt]",
309 "defines the maximally allowed displacements during insertial trials.",
310 "[TT]-try[tt] and [TT]-rot[tt] work as in the default mode (see above).",
314 const char *bugs[] = {
315 "Molecules must be whole in the initial configurations.",
316 "Many repeated neighbor searchings with -ci blows up the allocated memory. "
317 "Option -allpair avoids this using all-to-all distance checks (slow for large systems)"
321 gmx_bool bProt, bBox;
322 const char *conf_prot, *confout;
323 real *exclusionDistances = NULL;
324 char *title_ins = NULL;
327 /* protein configuration data */
335 { efSTX, "-f", "protein", ffOPTRD },
336 { efSTX, "-ci", "insert", ffREAD},
337 { efDAT, "-ip", "positions", ffOPTRD},
338 { efSTO, NULL, NULL, ffWRITE},
340 #define NFILE asize(fnm)
342 static int nmol_ins = 0, nmol_try = 10, seed = 1997, enum_rot;
343 static real defaultDistance = 0.105, scaleFactor = 0.57;
344 static rvec new_box = {0.0, 0.0, 0.0}, deltaR = {0.0, 0.0, 0.0};
345 static gmx_bool bCheckAllPairDist = FALSE;
347 const char *enum_rot_string[] = {NULL, "xyz", "z", "none", NULL};
349 { "-box", FALSE, etRVEC, {new_box},
350 "Box size (in nm)" },
351 { "-nmol", FALSE, etINT, {&nmol_ins},
352 "Number of extra molecules to insert" },
353 { "-try", FALSE, etINT, {&nmol_try},
354 "Try inserting [TT]-nmol[tt] times [TT]-try[tt] times" },
355 { "-seed", FALSE, etINT, {&seed},
356 "Random generator seed"},
357 { "-radius", FALSE, etREAL, {&defaultDistance},
358 "Default van der Waals distance"},
359 { "-scale", FALSE, etREAL, {&scaleFactor},
360 "Scale factor to multiply Van der Waals radii from the database in share/gromacs/top/vdwradii.dat. The default value of 0.57 yields density close to 1000 g/l for proteins in water." },
361 { "-dr", FALSE, etRVEC, {deltaR},
362 "Allowed displacement in x/y/z from positions in [TT]-ip[tt] file" },
363 { "-rot", FALSE, etENUM, {enum_rot_string},
364 "rotate inserted molecules randomly" },
365 { "-allpair", FALSE, etBOOL, {&bCheckAllPairDist},
366 "Avoid momory leaks during neighbor searching with option -ci. May be slow for large systems." },
369 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
370 asize(desc), desc, asize(bugs), bugs, &oenv))
375 bProt = opt2bSet("-f", NFILE, fnm);
376 bBox = opt2parg_bSet("-box", asize(pa), pa);
377 enum_rot = nenum(enum_rot_string);
380 const char *insertionMoleculeFileName = opt2fn("-ci", NFILE, fnm);
381 if (!gmx_fexist(insertionMoleculeFileName))
384 "A molecule conformation to insert is required in -ci. %s was not found!",
385 insertionMoleculeFileName);
387 if (nmol_ins <= 0 && !opt2bSet("-ip", NFILE, fnm))
389 gmx_fatal(FARGS, "Either -nmol must be larger than 0, "
390 "or positions must be given with -ip");
394 gmx_fatal(FARGS, "When no solute (-f) is specified, "
395 "a box size (-box) must be specified");
398 aps = gmx_atomprop_init();
401 init_t_atoms(atoms, 0, FALSE);
404 /* Generate a solute configuration */
405 conf_prot = opt2fn("-f", NFILE, fnm);
406 title = readConformation(conf_prot, atoms, &x, NULL,
408 exclusionDistances = makeExclusionDistances(atoms, aps, defaultDistance, scaleFactor);
411 fprintf(stderr, "Note: no atoms in %s\n", conf_prot);
419 box[XX][XX] = new_box[XX];
420 box[YY][YY] = new_box[YY];
421 box[ZZ][ZZ] = new_box[ZZ];
425 gmx_fatal(FARGS, "Undefined solute box.\nCreate one with gmx editconf "
426 "or give explicit -box command line option");
429 /* add nmol_ins molecules of atoms_ins
430 in random orientation at random place */
431 title_ins = insert_mols(insertionMoleculeFileName, nmol_ins, nmol_try, seed,
432 atoms, &x, &exclusionDistances, ePBC, box, aps,
433 defaultDistance, scaleFactor, 0,
434 oenv, opt2fn_null("-ip", NFILE, fnm), deltaR, enum_rot,
437 /* write new configuration to file confout */
438 confout = ftp2fn(efSTO, NFILE, fnm);
439 fprintf(stderr, "Writing generated configuration to %s\n", confout);
442 write_sto_conf(confout, title, atoms, x, NULL, ePBC, box);
443 /* print box sizes and box type to stderr */
444 fprintf(stderr, "%s\n", title);
448 write_sto_conf(confout, title_ins, atoms, x, NULL, ePBC, box);
451 /* print size of generated configuration */
452 fprintf(stderr, "\nOutput configuration contains %d atoms in %d residues\n",
453 atoms->nr, atoms->nres);
455 gmx_atomprop_destroy(aps);
456 sfree(exclusionDistances);