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47 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
48 #include "gromacs/gmxpreprocess/grompp_impl.h"
49 #include "gromacs/gmxpreprocess/notset.h"
50 #include "gromacs/gmxpreprocess/topdirs.h"
51 #include "gromacs/topology/block.h"
52 #include "gromacs/topology/ifunc.h"
53 #include "gromacs/topology/symtab.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
60 void add_param_to_list(InteractionsOfType* list, const InteractionOfType& b)
62 list->interactionTypes.emplace_back(b);
65 /* PRINTING STRUCTURES */
67 static void print_bt(FILE* out,
69 PreprocessingAtomTypes* at,
72 gmx::ArrayRef<const InteractionsOfType> plist,
75 /* This dihp is a DIRTY patch because the dih-types do not use
76 * all four atoms to determine the type.
78 const int dihp[2][2] = { { 1, 2 }, { 0, 3 } };
80 bool bDih = false, bSwapParity;
82 const InteractionsOfType* bt = &(plist[ftype]);
92 case F_G96ANGLES: f = 1; break;
93 case F_G96BONDS: f = 1; break;
94 case F_MORSE: f = 2; break;
95 case F_CUBICBONDS: f = 3; break;
96 case F_CONNBONDS: f = 4; break;
97 case F_HARMONIC: f = 5; break;
98 case F_CROSS_BOND_ANGLES: f = 2; break;
99 case F_CROSS_BOND_BONDS: f = 3; break;
100 case F_UREY_BRADLEY: f = 4; break;
103 case F_FOURDIHS: bDih = TRUE; break;
108 case F_CONSTRNC: f = 1; break;
109 case F_VSITE3FD: f = 1; break;
110 case F_VSITE3FAD: f = 2; break;
111 case F_VSITE3OUT: f = 3; break;
112 case F_VSITE4FDN: f = 1; break;
113 case F_CMAP: f = 1; break;
115 default: bDih = FALSE;
130 fprintf(out, "[ %s ]\n", dir2str(d));
134 fprintf(out, "%3s %4s", "ai", "aj");
135 for (int j = 2; (j < nral); j++)
137 fprintf(out, " %3c%c", 'a', 'i' + j);
142 for (int j = 0; (j < 2); j++)
144 fprintf(out, "%3c%c", 'a', 'i' + dihp[f][j]);
148 fprintf(out, " funct");
149 for (int j = 0; (j < nrfp); j++)
151 fprintf(out, " %12c%1d", 'c', j);
155 /* print bondtypes */
156 for (const auto& parm : bt->interactionTypes)
158 bSwapParity = (parm.c0() == NOTSET) && (parm.c1() == -1);
159 gmx::ArrayRef<const int> atoms = parm.atoms();
162 for (int j = 0; (j < nral); j++)
164 fprintf(out, "%5s ", at->atomNameFromAtomType(atoms[j]));
169 for (int j = 0; (j < 2); j++)
171 fprintf(out, "%5s ", at->atomNameFromAtomType(atoms[dihp[f][j]]));
174 fprintf(out, "%5d ", bSwapParity ? -f - 1 : f + 1);
176 if (!parm.interactionTypeName().empty())
178 fprintf(out, " %s", parm.interactionTypeName().c_str());
182 gmx::ArrayRef<const real> forceParam = parm.forceParam();
183 for (int j = 0; (j < nrfp) && (forceParam[j] != NOTSET); j++)
185 fprintf(out, "%13.6e ", forceParam[j]);
195 void print_excl(FILE* out, int natoms, t_excls excls[])
202 for (i = 0; i < natoms && !have_excl; i++)
204 have_excl = (excls[i].nr > 0);
209 fprintf(out, "[ %s ]\n", dir2str(Directive::d_exclusions));
210 fprintf(out, "; %4s %s\n", "i", "excluded from i");
211 for (i = 0; i < natoms; i++)
215 fprintf(out, "%6d ", i + 1);
216 for (j = 0; j < excls[i].nr; j++)
218 fprintf(out, " %5d", excls[i].e[j] + 1);
228 static double get_residue_charge(const t_atoms* atoms, int at)
233 ri = atoms->atom[at].resind;
235 while (at < atoms->nr && atoms->atom[at].resind == ri)
237 q += atoms->atom[at].q;
244 void print_atoms(FILE* out, PreprocessingAtomTypes* atype, t_atoms* at, int* cgnr, bool bRTPresname)
249 const char *tpnmA, *tpnmB;
252 as = dir2str(Directive::d_atoms);
253 fprintf(out, "[ %s ]\n", as);
254 fprintf(out, "; %4s %10s %6s %7s%6s %6s %10s %10s %6s %10s %10s\n", "nr", "type", "resnr",
255 "residue", "atom", "cgnr", "charge", "mass", "typeB", "chargeB", "massB");
261 /* if the information is present... */
262 for (i = 0; (i < at->nr); i++)
264 ri = at->atom[i].resind;
265 if ((i == 0 || ri != at->atom[i - 1].resind) && at->resinfo[ri].rtp != nullptr)
267 qres = get_residue_charge(at, i);
268 fprintf(out, "; residue %3d %-3s rtp %-4s q ", at->resinfo[ri].nr,
269 *at->resinfo[ri].name, *at->resinfo[ri].rtp);
270 if (fabs(qres) < 0.001)
272 fprintf(out, " %s", "0.0");
276 fprintf(out, "%+3.1f", qres);
280 tpA = at->atom[i].type;
281 if ((tpnmA = atype->atomNameFromAtomType(tpA)) == nullptr)
283 gmx_fatal(FARGS, "tpA = %d, i= %d in print_atoms", tpA, i);
286 /* This is true by construction, but static analysers don't know */
287 GMX_ASSERT(!bRTPresname || at->resinfo[at->atom[i].resind].rtp,
288 "-rtpres did not have residue name available");
289 fprintf(out, "%6d %10s %6d%c %5s %6s %6d %10g %10g", i + 1, tpnmA, at->resinfo[ri].nr,
291 bRTPresname ? *(at->resinfo[at->atom[i].resind].rtp)
292 : *(at->resinfo[at->atom[i].resind].name),
293 *(at->atomname[i]), cgnr[i], at->atom[i].q, at->atom[i].m);
294 if (PERTURBED(at->atom[i]))
296 tpB = at->atom[i].typeB;
297 if ((tpnmB = atype->atomNameFromAtomType(tpB)) == nullptr)
299 gmx_fatal(FARGS, "tpB = %d, i= %d in print_atoms", tpB, i);
301 fprintf(out, " %6s %10g %10g", tpnmB, at->atom[i].qB, at->atom[i].mB);
303 // Accumulate the total charge to help troubleshoot issues.
304 qtot += static_cast<double>(at->atom[i].q);
305 // Round it to zero if it is close to zero, because
306 // printing -9.34e-5 confuses users.
307 if (fabs(qtot) < 0.0001)
311 // Write the total charge for the last atom of the system
312 // and/or residue, because generally that's where it is
313 // expected to be an integer.
314 if (i == at->nr - 1 || ri != at->atom[i + 1].resind)
316 fprintf(out, " ; qtot %.4g\n", qtot);
328 void print_bondeds(FILE* out, int natoms, Directive d, int ftype, int fsubtype, gmx::ArrayRef<const InteractionsOfType> plist)
333 PreprocessingAtomTypes atype;
336 for (int i = 0; (i < natoms); i++)
339 sprintf(buf, "%4d", (i + 1));
340 atype.addType(&stab, *a, buf, InteractionOfType({}, {}), 0, 0);
342 print_bt(out, d, &atype, ftype, fsubtype, plist, TRUE);