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44 #include "gromacs/fileio/espio.h"
45 #include "gromacs/fileio/filetypes.h"
46 #include "gromacs/fileio/g96io.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/groio.h"
49 #include "gromacs/fileio/pdbio.h"
50 #include "gromacs/fileio/tpxio.h"
51 #include "gromacs/fileio/trxio.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/topology/atoms.h"
54 #include "gromacs/topology/block.h"
55 #include "gromacs/topology/mtop_util.h"
56 #include "gromacs/topology/symtab.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/trajectory/trajectoryframe.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/gmxassert.h"
62 #include "gromacs/utility/smalloc.h"
64 void write_sto_conf_indexed(const char *outfile, const char *title,
66 const rvec x[], const rvec *v, int ePBC, const matrix box,
67 int nindex, int index[])
73 ftp = fn2ftp(outfile);
77 out = gmx_fio_fopen(outfile, "w");
78 write_hconf_indexed_p(out, title, atoms, nindex, index, x, v, box);
82 clear_trxframe(&fr, TRUE);
83 fr.natoms = atoms->nr;
85 fr.atoms = const_cast<t_atoms *>(atoms);
87 fr.x = const_cast<rvec *>(x);
91 fr.v = const_cast<rvec *>(v);
94 copy_mat(box, fr.box);
95 out = gmx_fio_fopen(outfile, "w");
96 write_g96_conf(out, title, &fr, nindex, index);
103 out = gmx_fio_fopen(outfile, "w");
104 write_pdbfile_indexed(out, title, atoms, x, ePBC, box, ' ', -1, nindex, index, nullptr, ftp == efPQR);
108 out = gmx_fio_fopen(outfile, "w");
109 write_espresso_conf_indexed(out, title, atoms, nindex, index, x, v, box);
113 gmx_fatal(FARGS, "Sorry, can not write a topology to %s", outfile);
115 gmx_incons("Not supported in write_sto_conf_indexed");
119 void write_sto_conf(const char *outfile, const char *title, const t_atoms *atoms,
120 const rvec x[], const rvec *v, int ePBC, const matrix box)
126 ftp = fn2ftp(outfile);
130 write_conf_p(outfile, title, atoms, x, v, box);
133 clear_trxframe(&fr, TRUE);
134 fr.natoms = atoms->nr;
136 fr.atoms = const_cast<t_atoms *>(atoms); // TODO check
138 fr.x = const_cast<rvec *>(x);
142 fr.v = const_cast<rvec *>(v);
145 copy_mat(box, fr.box);
146 out = gmx_fio_fopen(outfile, "w");
147 write_g96_conf(out, title, &fr, -1, nullptr);
153 out = gmx_fio_fopen(outfile, "w");
154 write_pdbfile(out, title, atoms, x, ePBC, box, ' ', -1, nullptr);
158 out = gmx_fio_fopen(outfile, "w");
159 write_espresso_conf_indexed(out, title, atoms, atoms->nr, nullptr, x, v, box);
163 gmx_fatal(FARGS, "Sorry, can not write a topology to %s", outfile);
165 gmx_incons("Not supported in write_sto_conf");
169 void write_sto_conf_mtop(const char *outfile, const char *title,
171 const rvec x[], const rvec *v, int ePBC, const matrix box)
177 ftp = fn2ftp(outfile);
181 out = gmx_fio_fopen(outfile, "w");
182 write_hconf_mtop(out, title, mtop, x, v, box);
186 /* This is a brute force approach which requires a lot of memory.
187 * We should implement mtop versions of all writing routines.
189 atoms = gmx_mtop_global_atoms(mtop);
191 write_sto_conf(outfile, title, &atoms, x, v, ePBC, box);
198 static void get_stx_coordnum(const char *infile, int *natoms)
203 char g96_line[STRLEN+1];
205 ftp = fn2ftp(infile);
206 range_check(ftp, 0, efNR);
210 get_coordnum(infile, natoms);
214 in = gmx_fio_fopen(infile, "r");
220 *natoms = read_g96_conf(in, infile, nullptr, &fr, nullptr, g96_line);
227 in = gmx_fio_fopen(infile, "r");
228 get_pdb_coordnum(in, natoms);
232 *natoms = get_espresso_coordnum(infile);
235 gmx_fatal(FARGS, "File type %s not supported in get_stx_coordnum",
240 //! Constructs plausible chain IDs for multi-molecule systems, e.g. when read from .tpr files
244 //! Fill in the chain ID for the indicated atom range, which might be a molecule.
245 void fill(t_atoms *atoms,
248 //! If only one chain was found, we don't add a chain ID.
249 void clearIfNeeded(t_atoms *atoms) const;
252 //! Minimum size for a chain worth giving an ID
253 static constexpr int s_chainMinAtoms = 15;
255 //! The number of the next chain that will be assigned.
256 int nextChainNumber_ = 0;
257 //! The chain ID of the next chain that will be assigned.
258 char nextChainId_ = 'A';
259 //! Whether the set of chain IDs (ie. upper- and lower-case letters and single digits) is exhausted.
260 bool outOfIds_ = false;
264 ChainIdFiller::fill(t_atoms *atoms,
265 const int startAtomIndex,
266 const int endAtomIndex)
268 // TODO remove these some time, extra braces added for review convenience
270 // We always assign a new chain number, but only assign a chain id
271 // characters for larger molecules.
273 if (endAtomIndex - startAtomIndex >= s_chainMinAtoms && !outOfIds_)
275 /* Set the chain id for the output */
276 chainIdToAssign = nextChainId_;
277 /* Here we allow for the max possible 2*26+10=62 chain ids */
278 if (nextChainId_ == 'Z')
282 else if (nextChainId_ == 'z')
286 else if (nextChainId_ == '9')
297 chainIdToAssign = ' ';
299 for (int a = startAtomIndex; a < endAtomIndex; a++)
301 atoms->resinfo[atoms->atom[a].resind].chainnum = nextChainNumber_;
302 atoms->resinfo[atoms->atom[a].resind].chainid = chainIdToAssign;
309 ChainIdFiller::clearIfNeeded(t_atoms *atoms) const
311 /* Blank out the chain id if there was only one chain */
312 if (nextChainId_ == 'B')
314 for (int r = 0; r < atoms->nres; r++)
316 atoms->resinfo[r].chainid = ' ';
321 //! Make chain IDs in the t_atoms for a gmx_mtop_t built from a .tpr file
322 static void makeChainIdentifiersAfterTprReading(t_atoms *atoms, const gmx::RangePartitioning &mols)
324 ChainIdFiller filler;
325 for (auto m = 0; m != mols.numBlocks(); ++m)
327 filler.fill(atoms, mols.block(m).begin(), mols.block(m).end());
329 filler.clearIfNeeded(atoms);
332 //! Make chain IDs in the t_atoms for a legacy t_topology built from a .tpr file
333 static void tpx_make_chain_identifiers(t_atoms *atoms, const t_block *mols)
335 ChainIdFiller filler;
336 for (int m = 0; m < mols->nr; m++)
338 filler.fill(atoms, mols->index[m], mols->index[m+1]);
340 filler.clearIfNeeded(atoms);
343 static void read_stx_conf(const char *infile,
344 t_symtab *symtab, char **name, t_atoms *atoms,
345 rvec x[], rvec *v, int *ePBC, matrix box)
350 char g96_line[STRLEN+1];
354 fprintf(stderr, "Warning: Number of atoms in %s is 0\n", infile);
356 else if (atoms->atom == nullptr)
358 gmx_mem("Uninitialized array atom");
366 ftp = fn2ftp(infile);
370 gmx_gro_read_conf(infile, symtab, name, atoms, x, v, box);
373 fr.natoms = atoms->nr;
378 in = gmx_fio_fopen(infile, "r");
379 read_g96_conf(in, infile, name, &fr, symtab, g96_line);
381 copy_mat(fr.box, box);
386 gmx_pdb_read_conf(infile, symtab, name, atoms, x, ePBC, box);
389 gmx_espresso_read_conf(infile, symtab, name, atoms, x, v, box);
392 gmx_incons("Not supported in read_stx_conf");
396 void readConfAndAtoms(const char *infile,
397 t_symtab *symtab, char **name, t_atoms *atoms,
399 rvec **x, rvec **v, matrix box)
401 GMX_RELEASE_ASSERT(infile, "Need a valid file name string");
403 if (fn2ftp(infile) == efTPR)
407 readConfAndTopology(infile, &haveTopology, &mtop, ePBC, x, v, box);
408 *symtab = mtop.symtab;
409 *name = gmx_strdup(*mtop.name);
410 *atoms = gmx_mtop_global_atoms(&mtop);
411 gmx::RangePartitioning molecules = gmx_mtop_molecules(mtop);
412 makeChainIdentifiersAfterTprReading(atoms, molecules);
414 /* Inelegant solution to avoid all char pointers in atoms becoming
415 * invalid after destruction of mtop.
416 * This will be fixed soon by converting t_symtab to C++.
418 mtop.symtab.symbuf = nullptr;
425 get_stx_coordnum(infile, &natoms);
427 init_t_atoms(atoms, natoms, (fn2ftp(infile) == efPDB));
429 bool xIsNull = false;
440 read_stx_conf(infile,
442 *x, (v == nullptr) ? nullptr : *v, ePBC, box);
450 void readConfAndTopology(const char *infile,
451 bool *haveTopology, gmx_mtop_t *mtop,
453 rvec **x, rvec **v, matrix box)
455 GMX_RELEASE_ASSERT(mtop != nullptr, "readConfAndTopology requires mtop!=NULL");
462 *haveTopology = fn2bTPX(infile);
466 read_tpxheader(infile, &header, TRUE);
469 snew(*x, header.natoms);
473 snew(*v, header.natoms);
477 = read_tpx(infile, nullptr, box, &natoms,
478 (x == nullptr) ? nullptr : *x, (v == nullptr) ? nullptr : *v, mtop);
490 open_symtab(&symtab);
492 readConfAndAtoms(infile, &symtab, &name, &atoms, ePBC, x, v, box);
494 convertAtomsToMtop(&symtab, put_symtab(&symtab, name), &atoms, mtop);
499 gmx_bool read_tps_conf(const char *infile, t_topology *top, int *ePBC,
500 rvec **x, rvec **v, matrix box, gmx_bool requireMasses)
505 readConfAndTopology(infile, &haveTopology, &mtop, ePBC, x, v, box);
507 *top = gmx_mtop_t_to_t_topology(&mtop, true);
509 tpx_make_chain_identifiers(&top->atoms, &top->mols);
511 if (requireMasses && !top->atoms.haveMass)
513 atomsSetMassesBasedOnNames(&top->atoms, TRUE);
515 if (!top->atoms.haveMass)
517 gmx_fatal(FARGS, "Masses were requested, but for some atom(s) masses could not be found in the database. Use a tpr file as input, if possible, or add these atoms to the mass database.");