2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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, TRUE, 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, TRUE);
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 // TODO molecule index handling is suspected of being broken here
241 static void tpx_make_chain_identifiers(t_atoms *atoms, t_block *mols)
243 /* We always assign a new chain number, but save the chain id characters
244 * for larger molecules.
246 const int chainMinAtoms = 15;
250 bool outOfIds = false;
251 for (int m = 0; m < mols->nr; m++)
253 int a0 = mols->index[m];
254 int a1 = mols->index[m+1];
256 if (a1 - a0 >= chainMinAtoms && !outOfIds)
258 /* Set the chain id for the output */
260 /* Here we allow for the max possible 2*26+10=62 chain ids */
265 else if (chainid == 'z')
269 else if (chainid == '9')
282 for (int a = a0; a < a1; a++)
284 atoms->resinfo[atoms->atom[a].resind].chainnum = chainnum;
285 atoms->resinfo[atoms->atom[a].resind].chainid = c;
290 /* Blank out the chain id if there was only one chain */
293 for (int r = 0; r < atoms->nres; r++)
295 atoms->resinfo[r].chainid = ' ';
300 static void read_stx_conf(const char *infile,
301 t_symtab *symtab, char **name, t_atoms *atoms,
302 rvec x[], rvec *v, int *ePBC, matrix box)
307 char g96_line[STRLEN+1];
311 fprintf(stderr, "Warning: Number of atoms in %s is 0\n", infile);
313 else if (atoms->atom == nullptr)
315 gmx_mem("Uninitialized array atom");
323 ftp = fn2ftp(infile);
327 gmx_gro_read_conf(infile, symtab, name, atoms, x, v, box);
330 fr.natoms = atoms->nr;
335 in = gmx_fio_fopen(infile, "r");
336 read_g96_conf(in, infile, name, &fr, symtab, g96_line);
338 copy_mat(fr.box, box);
343 gmx_pdb_read_conf(infile, symtab, name, atoms, x, ePBC, box);
346 gmx_espresso_read_conf(infile, symtab, name, atoms, x, v, box);
349 gmx_incons("Not supported in read_stx_conf");
353 void readConfAndAtoms(const char *infile,
354 t_symtab *symtab, char **name, t_atoms *atoms,
356 rvec **x, rvec **v, matrix box)
359 get_stx_coordnum(infile, &natoms);
361 init_t_atoms(atoms, natoms, (fn2ftp(infile) == efPDB));
363 bool xIsNull = false;
374 read_stx_conf(infile,
376 *x, (v == nullptr) ? nullptr : *v, ePBC, box);
384 void readConfAndTopology(const char *infile,
385 bool *haveTopology, gmx_mtop_t *mtop,
387 rvec **x, rvec **v, matrix box)
389 GMX_RELEASE_ASSERT(mtop != nullptr, "readConfAndTopology requires mtop!=NULL");
396 *haveTopology = fn2bTPX(infile);
400 read_tpxheader(infile, &header, TRUE);
403 snew(*x, header.natoms);
407 snew(*v, header.natoms);
411 = read_tpx(infile, nullptr, box, &natoms,
412 (x == nullptr) ? nullptr : *x, (v == nullptr) ? nullptr : *v, mtop);
424 open_symtab(&symtab);
426 readConfAndAtoms(infile, &symtab, &name, &atoms, ePBC, x, v, box);
429 convertAtomsToMtop(&symtab, put_symtab(&symtab, name), &atoms, mtop);
434 gmx_bool read_tps_conf(const char *infile, t_topology *top, int *ePBC,
435 rvec **x, rvec **v, matrix box, gmx_bool requireMasses)
440 readConfAndTopology(infile, &haveTopology, &mtop, ePBC, x, v, box);
442 *top = gmx_mtop_t_to_t_topology(&mtop, true);
444 tpx_make_chain_identifiers(&top->atoms, &top->mols);
446 if (requireMasses && !top->atoms.haveMass)
448 atomsSetMassesBasedOnNames(&top->atoms, TRUE);
450 if (!top->atoms.haveMass)
452 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.");