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47 #include "gromacs/topology/atomprop.h"
48 #include "gromacs/topology/symtab.h"
49 #include "gromacs/utility/compare.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/smalloc.h"
52 #include "gromacs/utility/txtdump.h"
54 const char* ptype_str[eptNR + 1] = { "Atom", "Nucleus", "Shell", "Bond", "VSite", nullptr };
56 void init_atom(t_atoms* at)
61 at->resinfo = nullptr;
62 at->atomname = nullptr;
63 at->atomtype = nullptr;
64 at->atomtypeB = nullptr;
65 at->pdbinfo = nullptr;
67 at->haveCharge = FALSE;
69 at->haveBState = FALSE;
70 at->havePdbInfo = FALSE;
73 void init_atomtypes(t_atomtypes* at)
76 at->atomnumber = nullptr;
79 void done_atom(t_atoms* at)
90 void done_and_delete_atoms(t_atoms* atoms)
96 void done_atomtypes(t_atomtypes* atype)
99 sfree(atype->atomnumber);
102 void add_t_atoms(t_atoms* atoms, int natom_extra, int nres_extra)
106 srenew(atoms->atomname, atoms->nr + natom_extra);
107 srenew(atoms->atom, atoms->nr + natom_extra);
108 if (nullptr != atoms->pdbinfo)
110 srenew(atoms->pdbinfo, atoms->nr + natom_extra);
112 if (nullptr != atoms->atomtype)
114 srenew(atoms->atomtype, atoms->nr + natom_extra);
116 if (nullptr != atoms->atomtypeB)
118 srenew(atoms->atomtypeB, atoms->nr + natom_extra);
120 for (int i = atoms->nr; (i < atoms->nr + natom_extra); i++)
122 atoms->atomname[i] = nullptr;
123 memset(&atoms->atom[i], 0, sizeof(atoms->atom[i]));
124 if (nullptr != atoms->pdbinfo)
126 std::memset(&atoms->pdbinfo[i], 0, sizeof(atoms->pdbinfo[i]));
128 if (nullptr != atoms->atomtype)
130 atoms->atomtype[i] = nullptr;
132 if (nullptr != atoms->atomtypeB)
134 atoms->atomtypeB[i] = nullptr;
137 atoms->nr += natom_extra;
141 srenew(atoms->resinfo, atoms->nres + nres_extra);
142 for (int i = atoms->nres; (i < atoms->nres + nres_extra); i++)
144 std::memset(&atoms->resinfo[i], 0, sizeof(atoms->resinfo[i]));
146 atoms->nres += nres_extra;
150 void init_t_atoms(t_atoms* atoms, int natoms, gmx_bool bPdbinfo)
154 snew(atoms->atomname, natoms);
155 atoms->atomtype = nullptr;
156 atoms->atomtypeB = nullptr;
157 snew(atoms->resinfo, natoms);
158 snew(atoms->atom, natoms);
159 atoms->haveMass = FALSE;
160 atoms->haveCharge = FALSE;
161 atoms->haveType = FALSE;
162 atoms->haveBState = FALSE;
163 atoms->havePdbInfo = bPdbinfo;
164 if (atoms->havePdbInfo)
166 snew(atoms->pdbinfo, natoms);
170 atoms->pdbinfo = nullptr;
174 void gmx_pdbinfo_init_default(t_pdbinfo* pdbinfo)
176 pdbinfo->type = epdbATOM;
178 pdbinfo->altloc = ' ';
179 pdbinfo->atomnm[0] = '\0';
180 pdbinfo->occup = 1.0;
182 pdbinfo->bAnisotropic = FALSE;
183 std::fill(pdbinfo->uij, pdbinfo->uij + 6, 0.0);
186 t_atoms* copy_t_atoms(const t_atoms* src)
188 t_atoms* dst = nullptr;
191 init_t_atoms(dst, src->nr, (nullptr != src->pdbinfo));
193 if (nullptr != src->atomname)
195 snew(dst->atomname, src->nr);
197 if (nullptr != src->atomtype)
199 snew(dst->atomtype, src->nr);
201 if (nullptr != src->atomtypeB)
203 snew(dst->atomtypeB, src->nr);
205 for (int i = 0; (i < src->nr); i++)
207 dst->atom[i] = src->atom[i];
208 if (nullptr != src->pdbinfo)
210 dst->pdbinfo[i] = src->pdbinfo[i];
212 if (nullptr != src->atomname)
214 dst->atomname[i] = src->atomname[i];
216 if (nullptr != src->atomtype)
218 dst->atomtype[i] = src->atomtype[i];
220 if (nullptr != src->atomtypeB)
222 dst->atomtypeB[i] = src->atomtypeB[i];
225 dst->haveBState = src->haveBState;
226 dst->haveCharge = src->haveCharge;
227 dst->haveMass = src->haveMass;
228 dst->havePdbInfo = src->havePdbInfo;
229 dst->haveType = src->haveType;
230 dst->nres = src->nres;
231 for (int i = 0; (i < src->nres); i++)
233 dst->resinfo[i] = src->resinfo[i];
238 void t_atoms_set_resinfo(t_atoms* atoms,
247 t_resinfo* ri = &atoms->resinfo[atoms->atom[atom_ind].resind];
248 ri->name = put_symtab(symtab, resname);
252 ri->chainnum = chainnum;
253 ri->chainid = chainid;
256 static void pr_atom(FILE* fp, int indent, const char* title, const t_atom* atom, int n)
258 if (available(fp, atom, indent, title))
260 indent = pr_title_n(fp, indent, title, n);
261 for (int i = 0; i < n; i++)
263 pr_indent(fp, indent);
265 "%s[%6d]={type=%3hu, typeB=%3hu, ptype=%8s, m=%12.5e, "
266 "q=%12.5e, mB=%12.5e, qB=%12.5e, resind=%5d, atomnumber=%3d}\n",
271 ptype_str[atom[i].ptype],
282 static void pr_strings2(FILE* fp, int indent, const char* title, char*** nm, char*** nmB, int n, gmx_bool bShowNumbers)
284 if (available(fp, nm, indent, title))
286 indent = pr_title_n(fp, indent, title, n);
287 for (int i = 0; i < n; i++)
289 pr_indent(fp, indent);
290 fprintf(fp, "%s[%d]={name=\"%s\",nameB=\"%s\"}\n", title, bShowNumbers ? i : -1, *(nm[i]), *(nmB[i]));
295 static void pr_resinfo(FILE* fp, int indent, const char* title, const t_resinfo* resinfo, int n, gmx_bool bShowNumbers)
297 if (available(fp, resinfo, indent, title))
299 indent = pr_title_n(fp, indent, title, n);
300 for (int i = 0; i < n; i++)
302 pr_indent(fp, indent);
304 "%s[%d]={name=\"%s\", nr=%d, ic='%c'}\n",
306 bShowNumbers ? i : -1,
309 (resinfo[i].ic == '\0') ? ' ' : resinfo[i].ic);
314 void pr_atoms(FILE* fp, int indent, const char* title, const t_atoms* atoms, gmx_bool bShownumbers)
316 if (available(fp, atoms, indent, title))
318 indent = pr_title(fp, indent, title);
319 pr_atom(fp, indent, "atom", atoms->atom, atoms->nr);
320 pr_strings(fp, indent, "atom", atoms->atomname, atoms->nr, bShownumbers);
321 pr_strings2(fp, indent, "type", atoms->atomtype, atoms->atomtypeB, atoms->nr, bShownumbers);
322 pr_resinfo(fp, indent, "residue", atoms->resinfo, atoms->nres, bShownumbers);
327 void pr_atomtypes(FILE* fp, int indent, const char* title, const t_atomtypes* atomtypes, gmx_bool bShowNumbers)
329 if (available(fp, atomtypes, indent, title))
331 indent = pr_title(fp, indent, title);
332 for (int i = 0; i < atomtypes->nr; i++)
334 pr_indent(fp, indent);
335 fprintf(fp, "atomtype[%3d]={atomnumber=%4d}\n", bShowNumbers ? i : -1, atomtypes->atomnumber[i]);
340 static void compareAtom(FILE* fp, int index, const t_atom* a1, const t_atom* a2, real relativeTolerance, real absoluteTolerance)
344 cmp_us(fp, "atom.type", index, a1->type, a2->type);
345 cmp_us(fp, "atom.ptype", index, a1->ptype, a2->ptype);
346 cmp_int(fp, "atom.resind", index, a1->resind, a2->resind);
347 cmp_int(fp, "atom.atomnumber", index, a1->atomnumber, a2->atomnumber);
348 cmp_real(fp, "atom.m", index, a1->m, a2->m, relativeTolerance, absoluteTolerance);
349 cmp_real(fp, "atom.q", index, a1->q, a2->q, relativeTolerance, absoluteTolerance);
350 cmp_us(fp, "atom.typeB", index, a1->typeB, a2->typeB);
351 cmp_real(fp, "atom.mB", index, a1->mB, a2->mB, relativeTolerance, absoluteTolerance);
352 cmp_real(fp, "atom.qB", index, a1->qB, a2->qB, relativeTolerance, absoluteTolerance);
353 cmp_str(fp, "elem", index, a1->elem, a2->elem);
357 cmp_us(fp, "atom.type", index, a1->type, a1->typeB);
358 cmp_real(fp, "atom.m", index, a1->m, a1->mB, relativeTolerance, absoluteTolerance);
359 cmp_real(fp, "atom.q", index, a1->q, a1->qB, relativeTolerance, absoluteTolerance);
363 static void compareResinfo(FILE* fp, int residue, const t_resinfo& r1, const t_resinfo& r2)
365 fprintf(fp, "comparing t_resinfo\n");
366 cmp_str(fp, "name", residue, *r1.name, *r2.name);
367 cmp_int(fp, "nr", residue, r1.nr, r2.nr);
368 cmp_uc(fp, "ic", residue, r1.ic, r2.ic);
369 cmp_int(fp, "chainnum", residue, r1.chainnum, r2.chainnum);
370 cmp_uc(fp, "chainid", residue, r1.chainid, r2.chainid);
371 if ((r1.rtp || r2.rtp) && (!r1.rtp || !r2.rtp))
373 fprintf(fp, "rtp info is present in topology %d but not in the other\n", r1.rtp ? 1 : 2);
375 if (r1.rtp && r2.rtp)
377 cmp_str(fp, "rtp", residue, *r1.rtp, *r2.rtp);
381 static void comparePdbinfo(FILE* fp,
383 const t_pdbinfo& pdb1,
384 const t_pdbinfo& pdb2,
385 real relativeTolerance,
386 real absoluteTolerance)
388 fprintf(fp, "comparing t_pdbinfo\n");
389 cmp_int(fp, "type", pdb, pdb1.type, pdb2.type);
390 cmp_int(fp, "atomnr", pdb, pdb1.atomnr, pdb2.atomnr);
391 cmp_uc(fp, "altloc", pdb, pdb1.altloc, pdb2.altloc);
392 cmp_str(fp, "atomnm", pdb, pdb1.atomnm, pdb2.atomnm);
393 cmp_real(fp, "occup", pdb, pdb1.occup, pdb2.occup, relativeTolerance, absoluteTolerance);
394 cmp_real(fp, "bfac", pdb, pdb1.bfac, pdb2.bfac, relativeTolerance, absoluteTolerance);
395 cmp_bool(fp, "bAnistropic", pdb, pdb1.bAnisotropic, pdb2.bAnisotropic);
396 for (int i = 0; i < 6; i++)
398 std::string buf = gmx::formatString("uij[%d]", i);
399 cmp_int(fp, buf.c_str(), pdb, pdb1.uij[i], pdb2.uij[i]);
404 void compareAtoms(FILE* fp, const t_atoms* a1, const t_atoms* a2, real relativeTolerance, real absoluteTolerance)
406 fprintf(fp, "comparing atoms\n");
410 cmp_int(fp, "atoms->nr", -1, a1->nr, a2->nr);
411 cmp_int(fp, "atoms->nres", -1, a1->nres, a2->nres);
412 cmp_bool(fp, "atoms->haveMass", -1, a1->haveMass, a2->haveMass);
413 cmp_bool(fp, "atoms->haveCharge", -1, a1->haveCharge, a2->haveCharge);
414 cmp_bool(fp, "atoms->haveType", -1, a1->haveType, a2->haveType);
415 cmp_bool(fp, "atoms->haveBState", -1, a1->haveBState, a2->haveBState);
416 cmp_bool(fp, "atoms->havePdbInfo", -1, a1->havePdbInfo, a2->havePdbInfo);
417 for (int i = 0; i < std::min(a1->nr, a2->nr); i++)
419 compareAtom(fp, i, &(a1->atom[i]), &(a2->atom[i]), relativeTolerance, absoluteTolerance);
420 if (a1->atomname && a2->atomname)
422 cmp_str(fp, "atomname", i, *a1->atomname[i], *a2->atomname[i]);
424 if (a1->havePdbInfo && a2->havePdbInfo)
426 comparePdbinfo(fp, i, a1->pdbinfo[i], a2->pdbinfo[i], relativeTolerance, absoluteTolerance);
428 if (a1->haveType && a2->haveType)
430 cmp_str(fp, "atomtype", i, *a1->atomtype[i], *a2->atomtype[i]);
432 if (a1->haveBState && a2->haveBState)
434 cmp_str(fp, "atomtypeB", i, *a1->atomtypeB[i], *a2->atomtypeB[i]);
437 for (int i = 0; i < std::min(a1->nres, a2->nres); i++)
439 compareResinfo(fp, i, a1->resinfo[i], a2->resinfo[i]);
444 for (int i = 0; (i < a1->nr); i++)
446 compareAtom(fp, i, &(a1->atom[i]), nullptr, relativeTolerance, absoluteTolerance);
451 void atomsSetMassesBasedOnNames(t_atoms* atoms, gmx_bool printMissingMasses)
455 /* We could decide to anyhow assign then or generate a fatal error,
456 * but it's probably most useful to keep the masses we have.
461 int maxWarn = (printMissingMasses ? 10 : 0);
466 bool haveMass = true;
467 for (int i = 0; i < atoms->nr; i++)
469 if (!aps.setAtomProperty(epropMass,
470 *atoms->resinfo[atoms->atom[i].resind].name,
476 if (numWarn < maxWarn)
479 "Can not find mass in database for atom %s in residue %d %s\n",
481 atoms->resinfo[atoms->atom[i].resind].nr,
482 *atoms->resinfo[atoms->atom[i].resind].name);
491 atoms->haveMass = haveMass;