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48 #include "gromacs/fileio/pdbio.h"
49 #include "gromacs/gmxpreprocess/pdb2top.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/utility/arrayref.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/smalloc.h"
55 #include "gromacs/utility/strdb.h"
59 std::string firstResidue, secondResidue;
60 std::string firstAtomName, secondAtomName;
61 std::string newFirstResidue, newSecondResidue;
62 int firstBondNumber, secondBondNumber;
72 c = toupper(fgetc(stdin));
73 } while ((c != 'Y') && (c != 'N'));
78 std::vector<SpecialBond> generateSpecialBonds()
80 const char* sbfile = "specbond.dat";
82 std::vector<SpecialBond> specialBonds;
83 char r1buf[32], r2buf[32], a1buf[32], a2buf[32], nr1buf[32], nr2buf[32];
88 int nlines = get_lines(sbfile, &lines);
89 for (int i = 0; (i < nlines); i++)
91 if (sscanf(lines[i], "%s%s%d%s%s%d%lf%s%s", r1buf, a1buf, &nb1, r2buf, a2buf, &nb2, &length, nr1buf, nr2buf)
94 fprintf(stderr, "Invalid line '%s' in %s\n", lines[i], sbfile);
100 newBond.firstResidue = r1buf;
101 newBond.secondResidue = r2buf;
102 newBond.newFirstResidue = nr1buf;
103 newBond.newSecondResidue = nr2buf;
104 newBond.firstAtomName = a1buf;
105 newBond.secondAtomName = a2buf;
106 newBond.firstBondNumber = nb1;
107 newBond.secondBondNumber = nb2;
108 newBond.length = length;
109 specialBonds.push_back(newBond);
117 fprintf(stderr, "%zu out of %d lines of %s converted successfully\n", specialBonds.size(), nlines, sbfile);
122 static bool is_special(gmx::ArrayRef<const SpecialBond> sb, const char* res, const char* atom)
124 for (const auto& bond : sb)
126 if (((strncmp(bond.firstResidue.c_str(), res, 3) == 0)
127 && (gmx::equalCaseInsensitive(bond.firstAtomName, atom)))
128 || ((strncmp(bond.secondResidue.c_str(), res, 3) == 0)
129 && (gmx::equalCaseInsensitive(bond.secondAtomName, atom))))
137 static bool is_bond(gmx::ArrayRef<const SpecialBond> sb, t_atoms* pdba, int a1, int a2, real d, int* index_sb, bool* bSwap)
139 const char* at1 = *pdba->atomname[a1];
140 const char* at2 = *pdba->atomname[a2];
141 const char* res1 = *pdba->resinfo[pdba->atom[a1].resind].name;
142 const char* res2 = *pdba->resinfo[pdba->atom[a2].resind].name;
145 for (const auto& bond : sb)
148 if (((strncmp(bond.firstResidue.c_str(), res1, 3) == 0)
149 && (gmx::equalCaseInsensitive(bond.firstAtomName, at1))
150 && (strncmp(bond.secondResidue.c_str(), res2, 3) == 0)
151 && (gmx::equalCaseInsensitive(bond.secondAtomName, at2))))
154 if ((0.9 * bond.length < d) && (1.1 * bond.length > d))
159 if (((strncmp(bond.firstResidue.c_str(), res2, 3) == 0)
160 && (gmx::equalCaseInsensitive(bond.firstAtomName, at2))
161 && (strncmp(bond.secondResidue.c_str(), res1, 3) == 0)
162 && (gmx::equalCaseInsensitive(bond.secondAtomName, at1))))
165 if ((0.9 * bond.length < d) && (1.1 * bond.length > d))
175 static void rename_1res(t_atoms* pdba, int resind, const char* newres, bool bVerbose)
179 printf("Using rtp entry %s for %s %d\n",
181 *pdba->resinfo[resind].name,
182 pdba->resinfo[resind].nr);
184 /* this used to free *resname, which messes up the symtab! */
185 snew(pdba->resinfo[resind].rtp, 1);
186 *pdba->resinfo[resind].rtp = gmx_strdup(newres);
189 std::vector<DisulfideBond> makeDisulfideBonds(t_atoms* pdba, rvec x[], bool bInteractive, bool bVerbose)
191 std::vector<SpecialBond> specialBonds = generateSpecialBonds();
192 std::vector<DisulfideBond> bonds;
198 if (!specialBonds.empty())
200 std::vector<int> specialBondResIdxs;
201 std::vector<int> specialBondAtomIdxs;
203 for (int i = 0; (i < pdba->nr); i++)
205 /* Check if this atom is special and if it is not a double atom
206 * in the input that still needs to be removed.
209 if (!specialBondAtomIdxs.empty())
211 prevAtom = specialBondAtomIdxs.back();
213 if (is_special(specialBonds, *pdba->resinfo[pdba->atom[i].resind].name, *pdba->atomname[i])
214 && !(!specialBondAtomIdxs.empty() && pdba->atom[prevAtom].resind == pdba->atom[i].resind
215 && gmx_strcasecmp(*pdba->atomname[prevAtom], *pdba->atomname[i]) == 0))
217 specialBondResIdxs.push_back(pdba->atom[i].resind);
218 specialBondAtomIdxs.push_back(i);
221 /* distance matrix d[nspec][nspec] */
222 int nspec = specialBondAtomIdxs.size();
223 std::vector<std::vector<real>> d(nspec);
224 for (int i = 0; (i < nspec); i++)
227 int ai = specialBondAtomIdxs[i];
228 for (int j = 0; (j < nspec); j++)
230 int aj = specialBondAtomIdxs[j];
231 d[i][j] = std::sqrt(distance2(x[ai], x[aj]));
237 fprintf(stderr, "Special Atom Distance matrix:\n");
238 for (int b = 0; (b < nspec); b += MAXCOL)
240 /* print resname/number column headings */
241 fprintf(stderr, "%8s%8s", "", "");
242 int e = std::min(b + MAXCOL, nspec - 1);
243 for (int i = b; (i < e); i++)
247 *pdba->resinfo[pdba->atom[specialBondAtomIdxs[i]].resind].name,
248 pdba->resinfo[specialBondResIdxs[i]].nr);
249 fprintf(stderr, "%8s", buf);
251 fprintf(stderr, "\n");
252 /* print atomname/number column headings */
253 fprintf(stderr, "%8s%8s", "", "");
254 e = std::min(b + MAXCOL, nspec - 1);
255 for (int i = b; (i < e); i++)
257 std::string buf = gmx::formatString(
258 "%s%d", *pdba->atomname[specialBondAtomIdxs[i]], specialBondAtomIdxs[i] + 1);
259 fprintf(stderr, "%8s", buf.c_str());
261 fprintf(stderr, "\n");
263 e = std::min(b + MAXCOL, nspec);
264 for (int i = b + 1; (i < nspec); i++)
266 std::string buf = gmx::formatString(
268 *pdba->resinfo[pdba->atom[specialBondAtomIdxs[i]].resind].name,
269 pdba->resinfo[specialBondResIdxs[i]].nr);
270 fprintf(stderr, "%8s", buf.c_str());
271 buf = gmx::formatString(
272 "%s%d", *pdba->atomname[specialBondAtomIdxs[i]], specialBondAtomIdxs[i] + 1);
273 fprintf(stderr, "%8s", buf.c_str());
274 int e2 = std::min(i, e);
275 for (int j = b; (j < e2); j++)
277 fprintf(stderr, " %7.3f", d[i][j]);
279 fprintf(stderr, "\n");
284 for (int i = 0; (i < nspec); i++)
286 int ai = specialBondAtomIdxs[i];
287 for (int j = i + 1; (j < nspec); j++)
289 int aj = specialBondAtomIdxs[j];
290 /* Ensure creation of at most nspec special bonds to avoid overflowing bonds[] */
291 if (bonds.size() < specialBondAtomIdxs.size()
292 && is_bond(specialBonds, pdba, ai, aj, d[i][j], &index_sb, &bSwap))
295 "%s %s-%d %s-%d and %s-%d %s-%d%s",
296 bInteractive ? "Link" : "Linking",
297 *pdba->resinfo[pdba->atom[ai].resind].name,
298 pdba->resinfo[specialBondResIdxs[i]].nr,
301 *pdba->resinfo[pdba->atom[aj].resind].name,
302 pdba->resinfo[specialBondResIdxs[j]].nr,
305 bInteractive ? " (y/n) ?" : "...\n");
306 bool bDoit = bInteractive ? yesno() : true;
310 DisulfideBond newBond;
311 /* Store the residue numbers in the bonds array */
312 newBond.firstResidue = specialBondResIdxs[i];
313 newBond.secondResidue = specialBondResIdxs[j];
314 newBond.firstAtom = *pdba->atomname[ai];
315 newBond.secondAtom = *pdba->atomname[aj];
316 bonds.push_back(newBond);
317 /* rename residues */
321 specialBondResIdxs[i],
322 specialBonds[index_sb].newSecondResidue.c_str(),
325 specialBondResIdxs[j],
326 specialBonds[index_sb].newFirstResidue.c_str(),
332 specialBondResIdxs[i],
333 specialBonds[index_sb].newFirstResidue.c_str(),
336 specialBondResIdxs[j],
337 specialBonds[index_sb].newSecondResidue.c_str(),