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 by the GROMACS development team.
7 * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
8 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
9 * and including many others, as listed in the AUTHORS file in the
10 * top-level source directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
47 #include "gromacs/topology/atomprop.h"
48 #include "gromacs/topology/symtab.h"
49 #include "gromacs/utility/compare.h"
50 #include "gromacs/utility/enumerationhelpers.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/utility/txtdump.h"
55 const char* enumValueToString(ParticleType enumValue)
57 static constexpr gmx::EnumerationArray<ParticleType, const char*> particleTypeNames = {
58 "Atom", "Nucleus", "Shell", "Bond", "VSite"
60 return particleTypeNames[enumValue];
63 void init_atom(t_atoms* at)
68 at->resinfo = nullptr;
69 at->atomname = nullptr;
70 at->atomtype = nullptr;
71 at->atomtypeB = nullptr;
72 at->pdbinfo = nullptr;
74 at->haveCharge = FALSE;
76 at->haveBState = FALSE;
77 at->havePdbInfo = FALSE;
80 void init_atomtypes(t_atomtypes* at)
83 at->atomnumber = nullptr;
86 void done_atom(t_atoms* at)
97 void done_and_delete_atoms(t_atoms* atoms)
103 void done_atomtypes(t_atomtypes* atype)
106 sfree(atype->atomnumber);
109 void add_t_atoms(t_atoms* atoms, int natom_extra, int nres_extra)
113 srenew(atoms->atomname, atoms->nr + natom_extra);
114 srenew(atoms->atom, atoms->nr + natom_extra);
115 if (nullptr != atoms->pdbinfo)
117 srenew(atoms->pdbinfo, atoms->nr + natom_extra);
119 if (nullptr != atoms->atomtype)
121 srenew(atoms->atomtype, atoms->nr + natom_extra);
123 if (nullptr != atoms->atomtypeB)
125 srenew(atoms->atomtypeB, atoms->nr + natom_extra);
127 for (int i = atoms->nr; (i < atoms->nr + natom_extra); i++)
129 atoms->atomname[i] = nullptr;
130 memset(&atoms->atom[i], 0, sizeof(atoms->atom[i]));
131 if (nullptr != atoms->pdbinfo)
133 std::memset(&atoms->pdbinfo[i], 0, sizeof(atoms->pdbinfo[i]));
135 if (nullptr != atoms->atomtype)
137 atoms->atomtype[i] = nullptr;
139 if (nullptr != atoms->atomtypeB)
141 atoms->atomtypeB[i] = nullptr;
144 atoms->nr += natom_extra;
148 srenew(atoms->resinfo, atoms->nres + nres_extra);
149 for (int i = atoms->nres; (i < atoms->nres + nres_extra); i++)
151 std::memset(&atoms->resinfo[i], 0, sizeof(atoms->resinfo[i]));
153 atoms->nres += nres_extra;
157 void init_t_atoms(t_atoms* atoms, int natoms, gmx_bool bPdbinfo)
161 snew(atoms->atomname, natoms);
162 atoms->atomtype = nullptr;
163 atoms->atomtypeB = nullptr;
164 snew(atoms->resinfo, natoms);
165 snew(atoms->atom, natoms);
166 atoms->haveMass = FALSE;
167 atoms->haveCharge = FALSE;
168 atoms->haveType = FALSE;
169 atoms->haveBState = FALSE;
170 atoms->havePdbInfo = bPdbinfo;
171 if (atoms->havePdbInfo)
173 snew(atoms->pdbinfo, natoms);
177 atoms->pdbinfo = nullptr;
181 void gmx_pdbinfo_init_default(t_pdbinfo* pdbinfo)
183 pdbinfo->type = PdbRecordType::Atom;
185 pdbinfo->altloc = ' ';
186 pdbinfo->atomnm[0] = '\0';
187 pdbinfo->occup = 1.0;
189 pdbinfo->bAnisotropic = FALSE;
190 std::fill(pdbinfo->uij, pdbinfo->uij + 6, 0.0);
193 t_atoms* copy_t_atoms(const t_atoms* src)
195 t_atoms* dst = nullptr;
198 init_t_atoms(dst, src->nr, (nullptr != src->pdbinfo));
199 if (nullptr != src->atomtype)
201 snew(dst->atomtype, src->nr);
203 if (nullptr != src->atomtypeB)
205 snew(dst->atomtypeB, src->nr);
207 for (int i = 0; (i < src->nr); i++)
209 dst->atom[i] = src->atom[i];
210 if (nullptr != src->pdbinfo)
212 dst->pdbinfo[i] = src->pdbinfo[i];
214 if (nullptr != src->atomname)
216 dst->atomname[i] = src->atomname[i];
218 if (nullptr != src->atomtype)
220 dst->atomtype[i] = src->atomtype[i];
222 if (nullptr != src->atomtypeB)
224 dst->atomtypeB[i] = src->atomtypeB[i];
227 dst->haveBState = src->haveBState;
228 dst->haveCharge = src->haveCharge;
229 dst->haveMass = src->haveMass;
230 dst->havePdbInfo = src->havePdbInfo;
231 dst->haveType = src->haveType;
232 dst->nres = src->nres;
233 for (int i = 0; (i < src->nres); i++)
235 dst->resinfo[i] = src->resinfo[i];
240 void t_atoms_set_resinfo(t_atoms* atoms,
249 t_resinfo* ri = &atoms->resinfo[atoms->atom[atom_ind].resind];
250 ri->name = put_symtab(symtab, resname);
254 ri->chainnum = chainnum;
255 ri->chainid = chainid;
258 static void pr_atom(FILE* fp, int indent, const char* title, const t_atom* atom, int n)
260 if (available(fp, atom, indent, title))
262 indent = pr_title_n(fp, indent, title, n);
263 for (int i = 0; i < n; i++)
265 pr_indent(fp, indent);
267 "%s[%6d]={type=%3hu, typeB=%3hu, ptype=%8s, m=%12.5e, "
268 "q=%12.5e, mB=%12.5e, qB=%12.5e, resind=%5d, atomnumber=%3d}\n",
273 enumValueToString(atom[i].ptype),
284 static void pr_strings2(FILE* fp, int indent, const char* title, char*** nm, char*** nmB, int n, gmx_bool bShowNumbers)
286 if (available(fp, nm, indent, title))
288 indent = pr_title_n(fp, indent, title, n);
289 for (int i = 0; i < n; i++)
291 pr_indent(fp, indent);
292 fprintf(fp, "%s[%d]={name=\"%s\",nameB=\"%s\"}\n", title, bShowNumbers ? i : -1, *(nm[i]), *(nmB[i]));
297 static void pr_resinfo(FILE* fp, int indent, const char* title, const t_resinfo* resinfo, int n, gmx_bool bShowNumbers)
299 if (available(fp, resinfo, indent, title))
301 indent = pr_title_n(fp, indent, title, n);
302 for (int i = 0; i < n; i++)
304 pr_indent(fp, indent);
306 "%s[%d]={name=\"%s\", nr=%d, ic='%c'}\n",
308 bShowNumbers ? i : -1,
311 (resinfo[i].ic == '\0') ? ' ' : resinfo[i].ic);
316 void pr_atoms(FILE* fp, int indent, const char* title, const t_atoms* atoms, gmx_bool bShownumbers)
318 if (available(fp, atoms, indent, title))
320 indent = pr_title(fp, indent, title);
321 pr_atom(fp, indent, "atom", atoms->atom, atoms->nr);
322 pr_strings(fp, indent, "atom", atoms->atomname, atoms->nr, bShownumbers);
323 pr_strings2(fp, indent, "type", atoms->atomtype, atoms->atomtypeB, atoms->nr, bShownumbers);
324 pr_resinfo(fp, indent, "residue", atoms->resinfo, atoms->nres, bShownumbers);
329 void pr_atomtypes(FILE* fp, int indent, const char* title, const t_atomtypes* atomtypes, gmx_bool bShowNumbers)
331 if (available(fp, atomtypes, indent, title))
333 indent = pr_title(fp, indent, title);
334 for (int i = 0; i < atomtypes->nr; i++)
336 pr_indent(fp, indent);
337 fprintf(fp, "atomtype[%3d]={atomnumber=%4d}\n", bShowNumbers ? i : -1, atomtypes->atomnumber[i]);
342 static void compareAtom(FILE* fp, int index, const t_atom* a1, const t_atom* a2, real relativeTolerance, real absoluteTolerance)
346 cmp_us(fp, "atom.type", index, a1->type, a2->type);
347 cmpEnum<ParticleType>(fp, "atom.ptype", a1->ptype, a2->ptype);
348 cmp_int(fp, "atom.resind", index, a1->resind, a2->resind);
349 cmp_int(fp, "atom.atomnumber", index, a1->atomnumber, a2->atomnumber);
350 cmp_real(fp, "atom.m", index, a1->m, a2->m, relativeTolerance, absoluteTolerance);
351 cmp_real(fp, "atom.q", index, a1->q, a2->q, relativeTolerance, absoluteTolerance);
352 cmp_us(fp, "atom.typeB", index, a1->typeB, a2->typeB);
353 cmp_real(fp, "atom.mB", index, a1->mB, a2->mB, relativeTolerance, absoluteTolerance);
354 cmp_real(fp, "atom.qB", index, a1->qB, a2->qB, relativeTolerance, absoluteTolerance);
355 cmp_str(fp, "elem", index, a1->elem, a2->elem);
359 cmp_us(fp, "atom.type", index, a1->type, a1->typeB);
360 cmp_real(fp, "atom.m", index, a1->m, a1->mB, relativeTolerance, absoluteTolerance);
361 cmp_real(fp, "atom.q", index, a1->q, a1->qB, relativeTolerance, absoluteTolerance);
365 static void compareResinfo(FILE* fp, int residue, const t_resinfo& r1, const t_resinfo& r2)
367 fprintf(fp, "comparing t_resinfo\n");
368 cmp_str(fp, "name", residue, *r1.name, *r2.name);
369 cmp_int(fp, "nr", residue, r1.nr, r2.nr);
370 cmp_uc(fp, "ic", residue, r1.ic, r2.ic);
371 cmp_int(fp, "chainnum", residue, r1.chainnum, r2.chainnum);
372 cmp_uc(fp, "chainid", residue, r1.chainid, r2.chainid);
373 if ((r1.rtp || r2.rtp) && (!r1.rtp || !r2.rtp))
375 fprintf(fp, "rtp info is present in topology %d but not in the other\n", r1.rtp ? 1 : 2);
377 if (r1.rtp && r2.rtp)
379 cmp_str(fp, "rtp", residue, *r1.rtp, *r2.rtp);
383 static void comparePdbinfo(FILE* fp,
385 const t_pdbinfo& pdb1,
386 const t_pdbinfo& pdb2,
387 real relativeTolerance,
388 real absoluteTolerance)
390 fprintf(fp, "comparing t_pdbinfo\n");
391 cmpEnum<PdbRecordType>(fp, "type", pdb1.type, pdb2.type);
392 cmp_int(fp, "atomnr", pdb, pdb1.atomnr, pdb2.atomnr);
393 cmp_uc(fp, "altloc", pdb, pdb1.altloc, pdb2.altloc);
394 cmp_str(fp, "atomnm", pdb, pdb1.atomnm, pdb2.atomnm);
395 cmp_real(fp, "occup", pdb, pdb1.occup, pdb2.occup, relativeTolerance, absoluteTolerance);
396 cmp_real(fp, "bfac", pdb, pdb1.bfac, pdb2.bfac, relativeTolerance, absoluteTolerance);
397 cmp_bool(fp, "bAnistropic", pdb, pdb1.bAnisotropic, pdb2.bAnisotropic);
398 for (int i = 0; i < 6; i++)
400 std::string buf = gmx::formatString("uij[%d]", i);
401 cmp_int(fp, buf.c_str(), pdb, pdb1.uij[i], pdb2.uij[i]);
406 void compareAtoms(FILE* fp, const t_atoms* a1, const t_atoms* a2, real relativeTolerance, real absoluteTolerance)
408 fprintf(fp, "comparing atoms\n");
412 cmp_int(fp, "atoms->nr", -1, a1->nr, a2->nr);
413 cmp_int(fp, "atoms->nres", -1, a1->nres, a2->nres);
414 cmp_bool(fp, "atoms->haveMass", -1, a1->haveMass, a2->haveMass);
415 cmp_bool(fp, "atoms->haveCharge", -1, a1->haveCharge, a2->haveCharge);
416 cmp_bool(fp, "atoms->haveType", -1, a1->haveType, a2->haveType);
417 cmp_bool(fp, "atoms->haveBState", -1, a1->haveBState, a2->haveBState);
418 cmp_bool(fp, "atoms->havePdbInfo", -1, a1->havePdbInfo, a2->havePdbInfo);
419 for (int i = 0; i < std::min(a1->nr, a2->nr); i++)
421 compareAtom(fp, i, &(a1->atom[i]), &(a2->atom[i]), relativeTolerance, absoluteTolerance);
422 if (a1->atomname && a2->atomname)
424 cmp_str(fp, "atomname", i, *a1->atomname[i], *a2->atomname[i]);
426 if (a1->havePdbInfo && a2->havePdbInfo)
428 comparePdbinfo(fp, i, a1->pdbinfo[i], a2->pdbinfo[i], relativeTolerance, absoluteTolerance);
430 if (a1->haveType && a2->haveType)
432 cmp_str(fp, "atomtype", i, *a1->atomtype[i], *a2->atomtype[i]);
434 if (a1->haveBState && a2->haveBState)
436 cmp_str(fp, "atomtypeB", i, *a1->atomtypeB[i], *a2->atomtypeB[i]);
439 for (int i = 0; i < std::min(a1->nres, a2->nres); i++)
441 compareResinfo(fp, i, a1->resinfo[i], a2->resinfo[i]);
446 for (int i = 0; (i < a1->nr); i++)
448 compareAtom(fp, i, &(a1->atom[i]), nullptr, relativeTolerance, absoluteTolerance);
453 void atomsSetMassesBasedOnNames(t_atoms* atoms, gmx_bool printMissingMasses)
457 /* We could decide to anyhow assign then or generate a fatal error,
458 * but it's probably most useful to keep the masses we have.
463 int maxWarn = (printMissingMasses ? 10 : 0);
468 bool haveMass = true;
469 for (int i = 0; i < atoms->nr; i++)
471 if (!aps.setAtomProperty(epropMass,
472 *atoms->resinfo[atoms->atom[i].resind].name,
478 if (numWarn < maxWarn)
481 "Can not find mass in database for atom %s in residue %d %s\n",
483 atoms->resinfo[atoms->atom[i].resind].nr,
484 *atoms->resinfo[atoms->atom[i].resind].name);
493 atoms->haveMass = haveMass;