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40 #include "gen_vsite.h"
53 #include "gromacs/fileio/pdbio.h"
54 #include "gromacs/gmxpreprocess/add_par.h"
55 #include "gromacs/gmxpreprocess/fflibutil.h"
56 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
57 #include "gromacs/gmxpreprocess/grompp_impl.h"
58 #include "gromacs/gmxpreprocess/notset.h"
59 #include "gromacs/gmxpreprocess/toputil.h"
60 #include "gromacs/math/functions.h"
61 #include "gromacs/math/units.h"
62 #include "gromacs/math/utilities.h"
63 #include "gromacs/math/vec.h"
64 #include "gromacs/mdtypes/md_enums.h"
65 #include "gromacs/topology/ifunc.h"
66 #include "gromacs/topology/residuetypes.h"
67 #include "gromacs/topology/symtab.h"
68 #include "gromacs/utility/basedefinitions.h"
69 #include "gromacs/utility/cstringutil.h"
70 #include "gromacs/utility/fatalerror.h"
71 #include "gromacs/utility/futil.h"
72 #include "gromacs/utility/real.h"
73 #include "gromacs/utility/smalloc.h"
75 #include "hackblock.h"
79 #define OPENDIR '[' /* starting sign for directive */
80 #define CLOSEDIR ']' /* ending sign for directive */
82 /*! \libinternal \brief
83 * The configuration describing a virtual site.
85 struct VirtualSiteConfiguration
88 * Explicit constructor.
90 * \param[in] type Atomtype for vsite configuration.
91 * \param[in] planar Is the input conf planar.
92 * \param[in] nhyd How many hydrogens are in the configuration.
93 * \param[in] nextheavy Type of bonded heavy atom.
94 * \param[in] dummy What kind of dummy is used in the vsite.
96 explicit VirtualSiteConfiguration(const std::string& type,
99 const std::string& nextheavy,
100 const std::string& dummy) :
101 atomtype(type), isplanar(planar), nHydrogens(nhyd), nextHeavyType(nextheavy), dummyMass(dummy)
104 //! Type for the XH3/XH2 atom.
105 std::string atomtype;
106 /*! \brief Is the configuration planar?
108 * If true, the atomtype above and the three connected
109 * ones are in a planar geometry. The two next entries
110 * are undefined in that case.
112 bool isplanar = false;
113 //! cnumber of connected hydrogens.
115 //! Type for the heavy atom bonded to XH2/XH3.
116 std::string nextHeavyType;
117 //! The type of MNH* or MCH3* dummy mass to use.
118 std::string dummyMass;
122 /*!\libinternal \brief
123 * Virtual site topology datastructure.
125 * Structure to represent average bond and angles values in vsite aromatic
126 * residues. Note that these are NOT necessarily the bonds and angles from the
127 * forcefield; many forcefields (like Amber, OPLS) have some inherent strain in
128 * 5-rings (i.e. the sum of angles is !=540, but impropers keep it planar)
130 struct VirtualSiteTopology
133 * Explicit constructor
135 * \param[in] name Residue name.
137 explicit VirtualSiteTopology(const std::string& name) : resname(name) {}
140 //! Helper struct for single bond in virtual site.
141 struct VirtualSiteBond
144 * Explicit constructor
146 * \param[in] a1 First atom name.
147 * \param[in] a2 Second atom name.
148 * \param[in] v Value for distance.
150 VirtualSiteBond(const std::string& a1, const std::string& a2, real v) :
151 atom1(a1), atom2(a2), value(v)
158 //! Distance value between atoms.
161 //! Container of all bonds in virtual site.
162 std::vector<VirtualSiteBond> bond;
163 //! Helper struct for single angle in virtual site.
164 struct VirtualSiteAngle
167 * Explicit constructor
169 * \param[in] a1 First atom name.
170 * \param[in] a2 Second atom name.
171 * \param[in] a3 Third atom name.
172 * \param[in] v Value for angle.
174 VirtualSiteAngle(const std::string& a1, const std::string& a2, const std::string& a3, real v) :
175 atom1(a1), atom2(a2), atom3(a3), value(v)
187 //! Container for all angles in virtual site.
188 std::vector<VirtualSiteAngle> angle;
206 typedef char t_dirname[STRLEN];
208 static const t_dirname ddb_dirnames[DDB_DIR_NR] = { "CH3", "NH3", "NH2", "PHE", "TYR",
209 "TRP", "HISA", "HISB", "HISH" };
211 static int ddb_name2dir(char* name)
213 /* Translate a directive name to the number of the directive.
214 * HID/HIE/HIP names are translated to the ones we use in Gromacs.
221 for (i = 0; i < DDB_DIR_NR && index < 0; i++)
223 if (!gmx_strcasecmp(name, ddb_dirnames[i]))
233 static void read_vsite_database(const char* ddbname,
234 std::vector<VirtualSiteConfiguration>* vsiteconflist,
235 std::vector<VirtualSiteTopology>* vsitetoplist)
237 /* This routine is a quick hack to fix the problem with hardcoded atomtypes
238 * and aromatic vsite parameters by reading them from a ff???.vsd file.
240 * The file can contain sections [ NH3 ], [ CH3 ], [ NH2 ], and ring residue names.
241 * For the NH3 and CH3 section each line has three fields. The first is the atomtype
242 * (nb: not bonded type) of the N/C atom to be replaced, the second field is
243 * the type of the next heavy atom it is bonded to, and the third field the type
244 * of dummy mass that will be used for this group.
246 * If the NH2 group planar (sp2 N) a different vsite construct is used, so in this
247 * case the second field should just be the word planar.
254 char s1[MAXNAME], s2[MAXNAME], s3[MAXNAME], s4[MAXNAME];
256 gmx::FilePtr ddb = gmx::openLibraryFile(ddbname);
260 while (fgets2(pline, STRLEN - 2, ddb.get()) != nullptr)
262 strip_comment(pline);
264 if (strlen(pline) > 0)
266 if (pline[0] == OPENDIR)
268 strncpy(dirstr, pline + 1, STRLEN - 1);
269 if ((ch = strchr(dirstr, CLOSEDIR)) != nullptr)
275 if (!gmx_strcasecmp(dirstr, "HID") || !gmx_strcasecmp(dirstr, "HISD"))
277 sprintf(dirstr, "HISA");
279 else if (!gmx_strcasecmp(dirstr, "HIE") || !gmx_strcasecmp(dirstr, "HISE"))
281 sprintf(dirstr, "HISB");
283 else if (!gmx_strcasecmp(dirstr, "HIP"))
285 sprintf(dirstr, "HISH");
288 curdir = ddb_name2dir(dirstr);
291 gmx_fatal(FARGS, "Invalid directive %s in vsite database %s", dirstr, ddbname);
299 gmx_fatal(FARGS, "First entry in vsite database must be a directive.\n");
304 int numberOfSites = sscanf(pline, "%s%s%s", s1, s2, s3);
305 std::string s1String = s1;
306 std::string s2String = s2;
307 std::string s3String = s3;
308 if (numberOfSites < 3 && gmx::equalCaseInsensitive(s2String, "planar"))
310 VirtualSiteConfiguration newVsiteConf(s1String, true, 2, "0", "0");
311 vsiteconflist->push_back(newVsiteConf);
313 else if (numberOfSites == 3)
315 VirtualSiteConfiguration newVsiteConf(s1String, false, -1, s2String, s3String);
316 if (curdir == DDB_NH2)
318 newVsiteConf.nHydrogens = 2;
322 newVsiteConf.nHydrogens = 3;
324 vsiteconflist->push_back(newVsiteConf);
328 gmx_fatal(FARGS, "Not enough directives in vsite database line: %s\n", pline);
339 const auto found = std::find_if(
340 vsitetoplist->begin(), vsitetoplist->end(), [&dirstr](const auto& entry) {
341 return gmx::equalCaseInsensitive(dirstr, entry.resname);
343 /* Allocate a new topology entry if this is a new residue */
344 if (found == vsitetoplist->end())
346 vsitetoplist->push_back(VirtualSiteTopology(dirstr));
348 int numberOfSites = sscanf(pline, "%s%s%s%s", s1, s2, s3, s4);
349 std::string s1String = s1;
350 std::string s2String = s2;
351 std::string s3String = s3;
353 if (numberOfSites == 3)
356 vsitetoplist->back().bond.emplace_back(s1String, s2String, strtod(s3, nullptr));
358 else if (numberOfSites == 4)
361 vsitetoplist->back().angle.emplace_back(
362 s1String, s2String, s3String, strtod(s4, nullptr));
368 "Need 3 or 4 values to specify bond/angle values in %s: %s\n",
376 "Didnt find a case for directive %s in read_vsite_database\n",
384 static int nitrogen_is_planar(gmx::ArrayRef<const VirtualSiteConfiguration> vsiteconflist,
385 const std::string& atomtype)
387 /* Return 1 if atomtype exists in database list and is planar, 0 if not,
388 * and -1 if not found.
392 std::find_if(vsiteconflist.begin(), vsiteconflist.end(), [&atomtype](const auto& entry) {
393 return (gmx::equalCaseInsensitive(entry.atomtype, atomtype) && entry.nHydrogens == 2);
395 if (found != vsiteconflist.end())
397 res = static_cast<int>(found->isplanar);
407 static std::string get_dummymass_name(gmx::ArrayRef<const VirtualSiteConfiguration> vsiteconflist,
408 const std::string& atom,
409 const std::string& nextheavy)
411 /* Return the dummy mass name if found, or NULL if not set in ddb database */
412 const auto found = std::find_if(
413 vsiteconflist.begin(), vsiteconflist.end(), [&atom, &nextheavy](const auto& entry) {
414 return (gmx::equalCaseInsensitive(atom, entry.atomtype)
415 && gmx::equalCaseInsensitive(nextheavy, entry.nextHeavyType));
417 if (found != vsiteconflist.end())
419 return found->dummyMass;
428 static real get_ddb_bond(gmx::ArrayRef<const VirtualSiteTopology> vsitetop,
429 const std::string& res,
430 const std::string& atom1,
431 const std::string& atom2)
433 const auto found = std::find_if(vsitetop.begin(), vsitetop.end(), [&res](const auto& entry) {
434 return gmx::equalCaseInsensitive(res, entry.resname);
437 if (found == vsitetop.end())
439 gmx_fatal(FARGS, "No vsite information for residue %s found in vsite database.\n", res.c_str());
441 const auto foundBond =
442 std::find_if(found->bond.begin(), found->bond.end(), [&atom1, &atom2](const auto& entry) {
443 return ((atom1 == entry.atom1 && atom2 == entry.atom2)
444 || (atom1 == entry.atom2 && atom2 == entry.atom1));
446 if (foundBond == found->bond.end())
449 "Couldnt find bond %s-%s for residue %s in vsite database.\n",
455 return foundBond->value;
459 static real get_ddb_angle(gmx::ArrayRef<const VirtualSiteTopology> vsitetop,
460 const std::string& res,
461 const std::string& atom1,
462 const std::string& atom2,
463 const std::string& atom3)
465 const auto found = std::find_if(vsitetop.begin(), vsitetop.end(), [&res](const auto& entry) {
466 return gmx::equalCaseInsensitive(res, entry.resname);
469 if (found == vsitetop.end())
471 gmx_fatal(FARGS, "No vsite information for residue %s found in vsite database.\n", res.c_str());
473 const auto foundAngle = std::find_if(
474 found->angle.begin(), found->angle.end(), [&atom1, &atom2, &atom3](const auto& entry) {
475 return ((atom1 == entry.atom1 && atom2 == entry.atom2 && atom3 == entry.atom3)
476 || (atom1 == entry.atom3 && atom2 == entry.atom2 && atom3 == entry.atom1)
477 || (atom1 == entry.atom2 && atom2 == entry.atom1 && atom3 == entry.atom3)
478 || (atom1 == entry.atom3 && atom2 == entry.atom1 && atom3 == entry.atom2));
481 if (foundAngle == found->angle.end())
484 "Couldnt find angle %s-%s-%s for residue %s in vsite database.\n",
491 return foundAngle->value;
495 static void count_bonds(int atom,
496 InteractionsOfType* psb,
505 int heavy, other, nrb, nrH, nrhv;
507 /* find heavy atom bound to this hydrogen */
509 for (auto parm = psb->interactionTypes.begin();
510 (parm != psb->interactionTypes.end()) && (heavy == NOTSET);
513 if (parm->ai() == atom)
517 else if (parm->aj() == atom)
524 gmx_fatal(FARGS, "unbound hydrogen atom %d", atom + 1);
526 /* find all atoms bound to heavy atom */
531 for (const auto& parm : psb->interactionTypes)
533 if (parm.ai() == heavy)
537 else if (parm.aj() == heavy)
544 if (is_hydrogen(*(atomname[other])))
551 heavies[nrhv] = other;
564 print_bonds(FILE* fp, int o2n[], int nrHatoms, const int Hatoms[], int Heavy, int nrheavies, const int heavies[])
568 fprintf(fp, "Found: %d Hatoms: ", nrHatoms);
569 for (i = 0; i < nrHatoms; i++)
571 fprintf(fp, " %d", o2n[Hatoms[i]] + 1);
573 fprintf(fp, "; %d Heavy atoms: %d", nrheavies + 1, o2n[Heavy] + 1);
574 for (i = 0; i < nrheavies; i++)
576 fprintf(fp, " %d", o2n[heavies[i]] + 1);
581 static int get_atype(int atom, t_atoms* at, gmx::ArrayRef<const PreprocessResidue> rtpFFDB, ResidueType* rt)
586 if (at->atom[atom].m != 0.0F)
588 type = at->atom[atom].type;
592 /* get type from rtpFFDB */
593 auto localPpResidue = getDatabaseEntry(*(at->resinfo[at->atom[atom].resind].name), rtpFFDB);
594 bNterm = rt->namedResidueHasType(*(at->resinfo[at->atom[atom].resind].name), "Protein")
595 && (at->atom[atom].resind == 0);
596 int j = search_jtype(*localPpResidue, *(at->atomname[atom]), bNterm);
597 type = localPpResidue->atom[j].type;
602 static int vsite_nm2type(const char* name, PreprocessingAtomTypes* atype)
604 auto tp = atype->atomTypeFromName(name);
607 gmx_fatal(FARGS, "Dummy mass type (%s) not found in atom type database", name);
613 static real get_amass(int atom, t_atoms* at, gmx::ArrayRef<const PreprocessResidue> rtpFFDB, ResidueType* rt)
618 if (at->atom[atom].m != 0.0F)
620 mass = at->atom[atom].m;
624 /* get mass from rtpFFDB */
625 auto localPpResidue = getDatabaseEntry(*(at->resinfo[at->atom[atom].resind].name), rtpFFDB);
626 bNterm = rt->namedResidueHasType(*(at->resinfo[at->atom[atom].resind].name), "Protein")
627 && (at->atom[atom].resind == 0);
628 int j = search_jtype(*localPpResidue, *(at->atomname[atom]), bNterm);
629 mass = localPpResidue->atom[j].m;
634 static void my_add_param(InteractionsOfType* plist, int ai, int aj, real b)
636 static real c[MAXFORCEPARAM] = { NOTSET, NOTSET, NOTSET, NOTSET, NOTSET, NOTSET };
639 add_param(plist, ai, aj, c, nullptr);
642 static void add_vsites(gmx::ArrayRef<InteractionsOfType> plist,
650 int other, moreheavy;
652 for (int i = 0; i < nrHatoms; i++)
654 int ftype = vsite_type[Hatoms[i]];
655 /* Errors in setting the vsite_type should really be caugth earlier,
656 * because here it's not possible to print any useful error message.
657 * But it's still better to print a message than to segfault.
661 gmx_incons("Undetected error in setting up virtual sites");
663 bool bSwapParity = (ftype < 0);
664 vsite_type[Hatoms[i]] = ftype = abs(ftype);
665 if (ftype == F_BONDS)
667 if ((nrheavies != 1) && (nrHatoms != 1))
670 "cannot make constraint in add_vsites for %d heavy "
671 "atoms and %d hydrogen atoms",
675 my_add_param(&(plist[F_CONSTRNC]), Hatoms[i], heavies[0], NOTSET);
687 "Not enough heavy atoms (%d) for %s (min 3)",
689 interaction_function[vsite_type[Hatoms[i]]].name);
691 add_vsite3_atoms(&plist[ftype], Hatoms[i], Heavy, heavies[0], heavies[1], bSwapParity);
697 moreheavy = heavies[1];
701 /* find more heavy atoms */
702 other = moreheavy = NOTSET;
703 for (auto parm = plist[F_BONDS].interactionTypes.begin();
704 (parm != plist[F_BONDS].interactionTypes.end()) && (moreheavy == NOTSET);
707 if (parm->ai() == heavies[0])
711 else if (parm->aj() == heavies[0])
715 if ((other != NOTSET) && (other != Heavy))
720 if (moreheavy == NOTSET)
722 gmx_fatal(FARGS, "Unbound molecule part %d-%d", Heavy + 1, Hatoms[0] + 1);
725 add_vsite3_atoms(&plist[ftype], Hatoms[i], Heavy, heavies[0], moreheavy, bSwapParity);
733 "Not enough heavy atoms (%d) for %s (min 4)",
735 interaction_function[vsite_type[Hatoms[i]]].name);
737 add_vsite4_atoms(&plist[ftype], Hatoms[0], Heavy, heavies[0], heavies[1], heavies[2]);
742 "can't use add_vsites for interaction function %s",
743 interaction_function[vsite_type[Hatoms[i]]].name);
749 #define ANGLE_6RING (gmx::c_deg2Rad * 120)
751 /* cosine rule: a^2 = b^2 + c^2 - 2 b c cos(alpha) */
752 /* get a^2 when a, b and alpha are given: */
753 #define cosrule(b, c, alpha) (gmx::square(b) + gmx::square(c) - 2 * (b) * (c)*std::cos(alpha))
754 /* get cos(alpha) when a, b and c are given: */
755 #define acosrule(a, b, c) ((gmx::square(b) + gmx::square(c) - gmx::square(a)) / (2 * (b) * (c)))
757 static int gen_vsites_6ring(t_atoms* at,
759 gmx::ArrayRef<InteractionsOfType> plist,
767 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
785 real a, b, dCGCE, tmp1, tmp2, mtot, mG, mrest;
787 /* CG, CE1 and CE2 stay and each get a part of the total mass,
788 * so the c-o-m stays the same.
795 gmx_incons("Generating vsites on 6-rings");
799 /* constraints between CG, CE1 and CE2: */
800 dCGCE = std::sqrt(cosrule(bond_cc, bond_cc, ANGLE_6RING));
801 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE1], dCGCE);
802 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE2], dCGCE);
803 my_add_param(&(plist[F_CONSTRNC]), ats[atCE1], ats[atCE2], dCGCE);
805 /* rest will be vsite3 */
808 for (i = 0; i < (bDoZ ? atNR : atHZ); i++)
810 mtot += at->atom[ats[i]].m;
811 if (i != atCG && i != atCE1 && i != atCE2 && (bDoZ || (i != atHZ && i != atCZ)))
813 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
814 (*vsite_type)[ats[i]] = F_VSITE3;
818 /* Distribute mass so center-of-mass stays the same.
819 * The center-of-mass in the call is defined with x=0 at
820 * the CE1-CE2 bond and y=0 at the line from CG to the middle of CE1-CE2 bond.
822 xCG = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
824 mG = at->atom[ats[atCG]].m = at->atom[ats[atCG]].mB = xcom * mtot / xCG;
826 at->atom[ats[atCE1]].m = at->atom[ats[atCE1]].mB = at->atom[ats[atCE2]].m =
827 at->atom[ats[atCE2]].mB = mrest / 2;
829 /* vsite3 construction: r_d = r_i + a r_ij + b r_ik */
830 tmp1 = dCGCE * std::sin(ANGLE_6RING * 0.5);
831 tmp2 = bond_cc * std::cos(0.5 * ANGLE_6RING) + tmp1;
833 a = b = -bond_ch / tmp1;
835 add_vsite3_param(&plist[F_VSITE3], ats[atHE1], ats[atCE1], ats[atCE2], ats[atCG], a, b);
836 add_vsite3_param(&plist[F_VSITE3], ats[atHE2], ats[atCE2], ats[atCE1], ats[atCG], a, b);
837 /* CD1, CD2 and CZ: */
839 add_vsite3_param(&plist[F_VSITE3], ats[atCD1], ats[atCE2], ats[atCE1], ats[atCG], a, b);
840 add_vsite3_param(&plist[F_VSITE3], ats[atCD2], ats[atCE1], ats[atCE2], ats[atCG], a, b);
843 add_vsite3_param(&plist[F_VSITE3], ats[atCZ], ats[atCG], ats[atCE1], ats[atCE2], a, b);
845 /* HD1, HD2 and HZ: */
846 a = b = (bond_ch + tmp2) / tmp1;
847 add_vsite3_param(&plist[F_VSITE3], ats[atHD1], ats[atCE2], ats[atCE1], ats[atCG], a, b);
848 add_vsite3_param(&plist[F_VSITE3], ats[atHD2], ats[atCE1], ats[atCE2], ats[atCG], a, b);
851 add_vsite3_param(&plist[F_VSITE3], ats[atHZ], ats[atCG], ats[atCE1], ats[atCE2], a, b);
857 static int gen_vsites_phe(t_atoms* at,
859 gmx::ArrayRef<InteractionsOfType> plist,
862 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
864 real bond_cc, bond_ch;
867 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
884 /* Aromatic rings have 6-fold symmetry, so we only need one bond length.
885 * (angle is always 120 degrees).
887 bond_cc = get_ddb_bond(vsitetop, "PHE", "CD1", "CE1");
888 bond_ch = get_ddb_bond(vsitetop, "PHE", "CD1", "HD1");
890 x[atCG] = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
892 x[atHD1] = x[atCD1] + bond_ch * std::cos(ANGLE_6RING);
894 x[atHE1] = x[atCE1] - bond_ch * std::cos(ANGLE_6RING);
899 x[atCZ] = bond_cc * std::cos(0.5 * ANGLE_6RING);
900 x[atHZ] = x[atCZ] + bond_ch;
903 for (i = 0; i < atNR; i++)
905 xcom += x[i] * at->atom[ats[i]].m;
906 mtot += at->atom[ats[i]].m;
910 return gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, TRUE);
914 calc_vsite3_param(real xd, real yd, real xi, real yi, real xj, real yj, real xk, real yk, real* a, real* b)
916 /* determine parameters by solving the equation system, since we know the
917 * virtual site coordinates here.
919 real dx_ij, dx_ik, dy_ij, dy_ik;
926 *a = ((xd - xi) * dy_ik - dx_ik * (yd - yi)) / (dx_ij * dy_ik - dx_ik * dy_ij);
927 *b = (yd - yi - (*a) * dy_ij) / dy_ik;
931 static int gen_vsites_trp(PreprocessingAtomTypes* atype,
932 std::vector<gmx::RVec>* newx,
934 char*** newatomname[],
936 int* newvsite_type[],
940 gmx::ArrayRef<const gmx::RVec> x,
944 gmx::ArrayRef<InteractionsOfType> plist,
948 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
951 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
972 /* weights for determining the COM's of both rings (M1 and M2): */
973 real mw[NMASS][atNR] = { { 0, 1, 1, 1, 0.5, 1, 1, 0.5, 0, 0, 0, 0, 0, 0, 0, 0 },
974 { 0, 0, 0, 0, 0.5, 0, 0, 0.5, 1, 1, 1, 1, 1, 1, 1, 1 } };
976 real xi[atNR], yi[atNR];
977 real xcom[NMASS], ycom[NMASS], alpha;
978 real b_CD2_CE2, b_NE1_CE2, b_CG_CD2, b_CH2_HH2, b_CE2_CZ2;
979 real b_NE1_HE1, b_CD2_CE3, b_CE3_CZ3, b_CB_CG;
980 real b_CZ2_CH2, b_CZ2_HZ2, b_CD1_HD1, b_CE3_HE3;
981 real b_CG_CD1, b_CZ3_HZ3;
982 real a_NE1_CE2_CD2, a_CE2_CD2_CG, a_CB_CG_CD2, a_CE2_CD2_CE3;
983 real a_CD2_CG_CD1, a_CE2_CZ2_HZ2, a_CZ2_CH2_HH2;
984 real a_CD2_CE2_CZ2, a_CD2_CE3_CZ3, a_CE3_CZ3_HZ3, a_CG_CD1_HD1;
985 real a_CE2_CZ2_CH2, a_HE1_NE1_CE2, a_CD2_CE3_HE3;
986 int atM[NMASS], tpM, i, i0, j, nvsite;
987 real mM[NMASS], dCBM1, dCBM2, dM1M2;
989 rvec r_ij, r_ik, t1, t2;
994 gmx_incons("atom types in gen_vsites_trp");
996 /* Get geometry from database */
997 b_CD2_CE2 = get_ddb_bond(vsitetop, "TRP", "CD2", "CE2");
998 b_NE1_CE2 = get_ddb_bond(vsitetop, "TRP", "NE1", "CE2");
999 b_CG_CD1 = get_ddb_bond(vsitetop, "TRP", "CG", "CD1");
1000 b_CG_CD2 = get_ddb_bond(vsitetop, "TRP", "CG", "CD2");
1001 b_CB_CG = get_ddb_bond(vsitetop, "TRP", "CB", "CG");
1002 b_CE2_CZ2 = get_ddb_bond(vsitetop, "TRP", "CE2", "CZ2");
1003 b_CD2_CE3 = get_ddb_bond(vsitetop, "TRP", "CD2", "CE3");
1004 b_CE3_CZ3 = get_ddb_bond(vsitetop, "TRP", "CE3", "CZ3");
1005 b_CZ2_CH2 = get_ddb_bond(vsitetop, "TRP", "CZ2", "CH2");
1007 b_CD1_HD1 = get_ddb_bond(vsitetop, "TRP", "CD1", "HD1");
1008 b_CZ2_HZ2 = get_ddb_bond(vsitetop, "TRP", "CZ2", "HZ2");
1009 b_NE1_HE1 = get_ddb_bond(vsitetop, "TRP", "NE1", "HE1");
1010 b_CH2_HH2 = get_ddb_bond(vsitetop, "TRP", "CH2", "HH2");
1011 b_CE3_HE3 = get_ddb_bond(vsitetop, "TRP", "CE3", "HE3");
1012 b_CZ3_HZ3 = get_ddb_bond(vsitetop, "TRP", "CZ3", "HZ3");
1014 a_NE1_CE2_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "NE1", "CE2", "CD2");
1015 a_CE2_CD2_CG = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CD2", "CG");
1016 a_CB_CG_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CB", "CG", "CD2");
1017 a_CD2_CG_CD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CG", "CD1");
1019 a_CE2_CD2_CE3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CD2", "CE3");
1020 a_CD2_CE2_CZ2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE2", "CZ2");
1021 a_CD2_CE3_CZ3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE3", "CZ3");
1022 a_CE3_CZ3_HZ3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE3", "CZ3", "HZ3");
1023 a_CZ2_CH2_HH2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CZ2", "CH2", "HH2");
1024 a_CE2_CZ2_HZ2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CZ2", "HZ2");
1025 a_CE2_CZ2_CH2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CZ2", "CH2");
1026 a_CG_CD1_HD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CG", "CD1", "HD1");
1027 a_HE1_NE1_CE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "HE1", "NE1", "CE2");
1028 a_CD2_CE3_HE3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE3", "HE3");
1030 /* Calculate local coordinates.
1031 * y-axis (x=0) is the bond CD2-CE2.
1032 * x-axis (y=0) is perpendicular to the bond CD2-CE2 and
1033 * intersects the middle of the bond.
1036 yi[atCD2] = -0.5 * b_CD2_CE2;
1039 yi[atCE2] = 0.5 * b_CD2_CE2;
1041 xi[atNE1] = -b_NE1_CE2 * std::sin(a_NE1_CE2_CD2);
1042 yi[atNE1] = yi[atCE2] - b_NE1_CE2 * std::cos(a_NE1_CE2_CD2);
1044 xi[atCG] = -b_CG_CD2 * std::sin(a_CE2_CD2_CG);
1045 yi[atCG] = yi[atCD2] + b_CG_CD2 * std::cos(a_CE2_CD2_CG);
1047 alpha = a_CE2_CD2_CG + M_PI - a_CB_CG_CD2;
1048 xi[atCB] = xi[atCG] - b_CB_CG * std::sin(alpha);
1049 yi[atCB] = yi[atCG] + b_CB_CG * std::cos(alpha);
1051 alpha = a_CE2_CD2_CG + a_CD2_CG_CD1 - M_PI;
1052 xi[atCD1] = xi[atCG] - b_CG_CD1 * std::sin(alpha);
1053 yi[atCD1] = yi[atCG] + b_CG_CD1 * std::cos(alpha);
1055 xi[atCE3] = b_CD2_CE3 * std::sin(a_CE2_CD2_CE3);
1056 yi[atCE3] = yi[atCD2] + b_CD2_CE3 * std::cos(a_CE2_CD2_CE3);
1058 xi[atCZ2] = b_CE2_CZ2 * std::sin(a_CD2_CE2_CZ2);
1059 yi[atCZ2] = yi[atCE2] - b_CE2_CZ2 * std::cos(a_CD2_CE2_CZ2);
1061 alpha = a_CE2_CD2_CE3 + a_CD2_CE3_CZ3 - M_PI;
1062 xi[atCZ3] = xi[atCE3] + b_CE3_CZ3 * std::sin(alpha);
1063 yi[atCZ3] = yi[atCE3] + b_CE3_CZ3 * std::cos(alpha);
1065 alpha = a_CD2_CE2_CZ2 + a_CE2_CZ2_CH2 - M_PI;
1066 xi[atCH2] = xi[atCZ2] + b_CZ2_CH2 * std::sin(alpha);
1067 yi[atCH2] = yi[atCZ2] - b_CZ2_CH2 * std::cos(alpha);
1070 alpha = a_CE2_CD2_CG + a_CD2_CG_CD1 - a_CG_CD1_HD1;
1071 xi[atHD1] = xi[atCD1] - b_CD1_HD1 * std::sin(alpha);
1072 yi[atHD1] = yi[atCD1] + b_CD1_HD1 * std::cos(alpha);
1074 alpha = a_NE1_CE2_CD2 + M_PI - a_HE1_NE1_CE2;
1075 xi[atHE1] = xi[atNE1] - b_NE1_HE1 * std::sin(alpha);
1076 yi[atHE1] = yi[atNE1] - b_NE1_HE1 * std::cos(alpha);
1078 alpha = a_CE2_CD2_CE3 + M_PI - a_CD2_CE3_HE3;
1079 xi[atHE3] = xi[atCE3] + b_CE3_HE3 * std::sin(alpha);
1080 yi[atHE3] = yi[atCE3] + b_CE3_HE3 * std::cos(alpha);
1082 alpha = a_CD2_CE2_CZ2 + M_PI - a_CE2_CZ2_HZ2;
1083 xi[atHZ2] = xi[atCZ2] + b_CZ2_HZ2 * std::sin(alpha);
1084 yi[atHZ2] = yi[atCZ2] - b_CZ2_HZ2 * std::cos(alpha);
1086 alpha = a_CD2_CE2_CZ2 + a_CE2_CZ2_CH2 - a_CZ2_CH2_HH2;
1087 xi[atHZ3] = xi[atCZ3] + b_CZ3_HZ3 * std::sin(alpha);
1088 yi[atHZ3] = yi[atCZ3] + b_CZ3_HZ3 * std::cos(alpha);
1090 alpha = a_CE2_CD2_CE3 + a_CD2_CE3_CZ3 - a_CE3_CZ3_HZ3;
1091 xi[atHH2] = xi[atCH2] + b_CH2_HH2 * std::sin(alpha);
1092 yi[atHH2] = yi[atCH2] - b_CH2_HH2 * std::cos(alpha);
1094 /* Calculate masses for each ring and put it on the dummy masses */
1095 for (j = 0; j < NMASS; j++)
1097 mM[j] = xcom[j] = ycom[j] = 0;
1099 for (i = 0; i < atNR; i++)
1103 for (j = 0; j < NMASS; j++)
1105 mM[j] += mw[j][i] * at->atom[ats[i]].m;
1106 xcom[j] += xi[i] * mw[j][i] * at->atom[ats[i]].m;
1107 ycom[j] += yi[i] * mw[j][i] * at->atom[ats[i]].m;
1111 for (j = 0; j < NMASS; j++)
1117 /* get dummy mass type */
1118 tpM = vsite_nm2type("MW", atype);
1119 /* make space for 2 masses: shift all atoms starting with CB */
1121 for (j = 0; j < NMASS; j++)
1123 atM[j] = i0 + *nadd + j;
1127 fprintf(stderr, "Inserting %d dummy masses at %d\n", NMASS, (*o2n)[i0] + 1);
1130 for (j = i0; j < at->nr; j++)
1132 (*o2n)[j] = j + *nadd;
1134 newx->resize(at->nr + *nadd);
1135 srenew(*newatom, at->nr + *nadd);
1136 srenew(*newatomname, at->nr + *nadd);
1137 srenew(*newvsite_type, at->nr + *nadd);
1138 srenew(*newcgnr, at->nr + *nadd);
1139 for (j = 0; j < NMASS; j++)
1141 (*newatomname)[at->nr + *nadd - 1 - j] = nullptr;
1144 /* Dummy masses will be placed at the center-of-mass in each ring. */
1146 /* calc initial position for dummy masses in real (non-local) coordinates.
1147 * Cheat by using the routine to calculate virtual site parameters. It is
1148 * much easier when we have the coordinates expressed in terms of
1151 rvec_sub(x[ats[atCB]], x[ats[atCG]], r_ij);
1152 rvec_sub(x[ats[atCD2]], x[ats[atCG]], r_ik);
1154 xcom[0], ycom[0], xi[atCG], yi[atCG], xi[atCB], yi[atCB], xi[atCD2], yi[atCD2], &a, &b);
1157 rvec_add(t1, t2, t1);
1158 rvec_add(t1, x[ats[atCG]], (*newx)[atM[0]]);
1161 xcom[1], ycom[1], xi[atCG], yi[atCG], xi[atCB], yi[atCB], xi[atCD2], yi[atCD2], &a, &b);
1164 rvec_add(t1, t2, t1);
1165 rvec_add(t1, x[ats[atCG]], (*newx)[atM[1]]);
1167 /* set parameters for the masses */
1168 for (j = 0; j < NMASS; j++)
1170 sprintf(name, "MW%d", j + 1);
1171 (*newatomname)[atM[j]] = put_symtab(symtab, name);
1172 (*newatom)[atM[j]].m = (*newatom)[atM[j]].mB = mM[j];
1173 (*newatom)[atM[j]].q = (*newatom)[atM[j]].qB = 0.0;
1174 (*newatom)[atM[j]].type = (*newatom)[atM[j]].typeB = tpM;
1175 (*newatom)[atM[j]].ptype = ParticleType::Atom;
1176 (*newatom)[atM[j]].resind = at->atom[i0].resind;
1177 (*newatom)[atM[j]].elem[0] = 'M';
1178 (*newatom)[atM[j]].elem[1] = '\0';
1179 (*newvsite_type)[atM[j]] = NOTSET;
1180 (*newcgnr)[atM[j]] = (*cgnr)[i0];
1182 /* renumber cgnr: */
1183 for (i = i0; i < at->nr; i++)
1188 /* constraints between CB, M1 and M2 */
1189 /* 'add_shift' says which atoms won't be renumbered afterwards */
1190 dCBM1 = std::hypot(xcom[0] - xi[atCB], ycom[0] - yi[atCB]);
1191 dM1M2 = std::hypot(xcom[0] - xcom[1], ycom[0] - ycom[1]);
1192 dCBM2 = std::hypot(xcom[1] - xi[atCB], ycom[1] - yi[atCB]);
1193 my_add_param(&(plist[F_CONSTRNC]), ats[atCB], add_shift + atM[0], dCBM1);
1194 my_add_param(&(plist[F_CONSTRNC]), ats[atCB], add_shift + atM[1], dCBM2);
1195 my_add_param(&(plist[F_CONSTRNC]), add_shift + atM[0], add_shift + atM[1], dM1M2);
1197 /* rest will be vsite3 */
1199 for (i = 0; i < atNR; i++)
1203 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
1204 (*vsite_type)[ats[i]] = F_VSITE3;
1209 /* now define all vsites from M1, M2, CB, ie:
1210 r_d = r_M1 + a r_M1_M2 + b r_M1_CB */
1211 for (i = 0; i < atNR; i++)
1213 if ((*vsite_type)[ats[i]] == F_VSITE3)
1216 xi[i], yi[i], xcom[0], ycom[0], xcom[1], ycom[1], xi[atCB], yi[atCB], &a, &b);
1218 &plist[F_VSITE3], ats[i], add_shift + atM[0], add_shift + atM[1], ats[atCB], a, b);
1226 static int gen_vsites_tyr(PreprocessingAtomTypes* atype,
1227 std::vector<gmx::RVec>* newx,
1229 char*** newatomname[],
1231 int* newvsite_type[],
1235 gmx::ArrayRef<const gmx::RVec> x,
1239 gmx::ArrayRef<InteractionsOfType> plist,
1243 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
1245 int nvsite, i, i0, j, atM, tpM;
1246 real dCGCE, dCEOH, dCGM, tmp1, a, b;
1247 real bond_cc, bond_ch, bond_co, bond_oh, angle_coh;
1253 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
1271 /* CG, CE1, CE2 (as in general 6-ring) and OH and HH stay,
1272 rest gets virtualized.
1273 Now we have two linked triangles with one improper keeping them flat */
1274 if (atNR != nrfound)
1276 gmx_incons("Number of atom types in gen_vsites_tyr");
1279 /* Aromatic rings have 6-fold symmetry, so we only need one bond length
1280 * for the ring part (angle is always 120 degrees).
1282 bond_cc = get_ddb_bond(vsitetop, "TYR", "CD1", "CE1");
1283 bond_ch = get_ddb_bond(vsitetop, "TYR", "CD1", "HD1");
1284 bond_co = get_ddb_bond(vsitetop, "TYR", "CZ", "OH");
1285 bond_oh = get_ddb_bond(vsitetop, "TYR", "OH", "HH");
1286 angle_coh = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TYR", "CZ", "OH", "HH");
1288 xi[atCG] = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
1289 xi[atCD1] = -bond_cc;
1290 xi[atHD1] = xi[atCD1] + bond_ch * std::cos(ANGLE_6RING);
1292 xi[atHE1] = xi[atCE1] - bond_ch * std::cos(ANGLE_6RING);
1293 xi[atCD2] = xi[atCD1];
1294 xi[atHD2] = xi[atHD1];
1295 xi[atCE2] = xi[atCE1];
1296 xi[atHE2] = xi[atHE1];
1297 xi[atCZ] = bond_cc * std::cos(0.5 * ANGLE_6RING);
1298 xi[atOH] = xi[atCZ] + bond_co;
1301 for (i = 0; i < atOH; i++)
1303 xcom += xi[i] * at->atom[ats[i]].m;
1304 mtot += at->atom[ats[i]].m;
1308 /* first do 6 ring as default,
1309 except CZ (we'll do that different) and HZ (we don't have that): */
1310 nvsite = gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, FALSE);
1312 /* then construct CZ from the 2nd triangle */
1313 /* vsite3 construction: r_d = r_i + a r_ij + b r_ik */
1314 a = b = 0.5 * bond_co / (bond_co - bond_cc * std::cos(ANGLE_6RING));
1315 add_vsite3_param(&plist[F_VSITE3], ats[atCZ], ats[atOH], ats[atCE1], ats[atCE2], a, b);
1316 at->atom[ats[atCZ]].m = at->atom[ats[atCZ]].mB = 0;
1318 /* constraints between CE1, CE2 and OH */
1319 dCGCE = std::sqrt(cosrule(bond_cc, bond_cc, ANGLE_6RING));
1320 dCEOH = std::sqrt(cosrule(bond_cc, bond_co, ANGLE_6RING));
1321 my_add_param(&(plist[F_CONSTRNC]), ats[atCE1], ats[atOH], dCEOH);
1322 my_add_param(&(plist[F_CONSTRNC]), ats[atCE2], ats[atOH], dCEOH);
1324 /* We also want to constrain the angle C-O-H, but since CZ is constructed
1325 * we need to introduce a constraint to CG.
1326 * CG is much further away, so that will lead to instabilities in LINCS
1327 * when we constrain both CG-HH and OH-HH distances. Instead of requiring
1328 * the use of lincs_order=8 we introduce a dummy mass three times further
1329 * away from OH than HH. The mass is accordingly a third, with the remaining
1330 * 2/3 moved to OH. This shouldn't cause any problems since the forces will
1331 * apply to the HH constructed atom and not directly on the virtual mass.
1334 vdist = 2.0 * bond_oh;
1335 mM = at->atom[ats[atHH]].m / 2.0;
1336 at->atom[ats[atOH]].m += mM; /* add 1/2 of original H mass */
1337 at->atom[ats[atOH]].mB += mM; /* add 1/2 of original H mass */
1338 at->atom[ats[atHH]].m = at->atom[ats[atHH]].mB = 0;
1340 /* get dummy mass type */
1341 tpM = vsite_nm2type("MW", atype);
1342 /* make space for 1 mass: shift HH only */
1347 fprintf(stderr, "Inserting 1 dummy mass at %d\n", (*o2n)[i0] + 1);
1350 for (j = i0; j < at->nr; j++)
1352 (*o2n)[j] = j + *nadd;
1354 newx->resize(at->nr + *nadd);
1355 srenew(*newatom, at->nr + *nadd);
1356 srenew(*newatomname, at->nr + *nadd);
1357 srenew(*newvsite_type, at->nr + *nadd);
1358 srenew(*newcgnr, at->nr + *nadd);
1359 (*newatomname)[at->nr + *nadd - 1] = nullptr;
1361 /* Calc the dummy mass initial position */
1362 rvec_sub(x[ats[atHH]], x[ats[atOH]], r1);
1364 rvec_add(r1, x[ats[atHH]], (*newx)[atM]);
1366 strcpy(name, "MW1");
1367 (*newatomname)[atM] = put_symtab(symtab, name);
1368 (*newatom)[atM].m = (*newatom)[atM].mB = mM;
1369 (*newatom)[atM].q = (*newatom)[atM].qB = 0.0;
1370 (*newatom)[atM].type = (*newatom)[atM].typeB = tpM;
1371 (*newatom)[atM].ptype = ParticleType::Atom;
1372 (*newatom)[atM].resind = at->atom[i0].resind;
1373 (*newatom)[atM].elem[0] = 'M';
1374 (*newatom)[atM].elem[1] = '\0';
1375 (*newvsite_type)[atM] = NOTSET;
1376 (*newcgnr)[atM] = (*cgnr)[i0];
1377 /* renumber cgnr: */
1378 for (i = i0; i < at->nr; i++)
1383 (*vsite_type)[ats[atHH]] = F_VSITE2;
1385 /* assume we also want the COH angle constrained: */
1386 tmp1 = bond_cc * std::cos(0.5 * ANGLE_6RING) + dCGCE * std::sin(ANGLE_6RING * 0.5) + bond_co;
1387 dCGM = std::sqrt(cosrule(tmp1, vdist, angle_coh));
1388 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], add_shift + atM, dCGM);
1389 my_add_param(&(plist[F_CONSTRNC]), ats[atOH], add_shift + atM, vdist);
1391 add_vsite2_param(&plist[F_VSITE2], ats[atHH], ats[atOH], add_shift + atM, 1.0 / 2.0);
1395 static int gen_vsites_his(t_atoms* at,
1397 gmx::ArrayRef<InteractionsOfType> plist,
1400 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
1403 real a, b, alpha, dCGCE1, dCGNE2;
1404 real sinalpha, cosalpha;
1405 real xcom, ycom, mtot;
1406 real mG, mrest, mCE1, mNE2;
1407 real b_CG_ND1, b_ND1_CE1, b_CE1_NE2, b_CG_CD2, b_CD2_NE2;
1408 real b_ND1_HD1, b_NE2_HE2, b_CE1_HE1, b_CD2_HD2;
1409 real a_CG_ND1_CE1, a_CG_CD2_NE2, a_ND1_CE1_NE2, a_CE1_NE2_CD2;
1410 real a_NE2_CE1_HE1, a_NE2_CD2_HD2, a_CE1_ND1_HD1, a_CE1_NE2_HE2;
1413 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
1427 real x[atNR], y[atNR];
1429 /* CG, CE1 and NE2 stay, each gets part of the total mass,
1430 rest gets virtualized */
1431 /* check number of atoms, 3 hydrogens may be missing: */
1432 /* assert( nrfound >= atNR-3 || nrfound <= atNR );
1433 * Don't understand the above logic. Shouldn't it be && rather than || ???
1435 if ((nrfound < atNR - 3) || (nrfound > atNR))
1437 gmx_incons("Generating vsites for HIS");
1440 /* avoid warnings about uninitialized variables */
1441 b_ND1_HD1 = b_NE2_HE2 = b_CE1_HE1 = b_CD2_HD2 = a_NE2_CE1_HE1 = a_NE2_CD2_HD2 = a_CE1_ND1_HD1 =
1444 if (ats[atHD1] != NOTSET)
1446 if (ats[atHE2] != NOTSET)
1448 sprintf(resname, "HISH");
1452 sprintf(resname, "HISA");
1457 sprintf(resname, "HISB");
1460 /* Get geometry from database */
1461 b_CG_ND1 = get_ddb_bond(vsitetop, resname, "CG", "ND1");
1462 b_ND1_CE1 = get_ddb_bond(vsitetop, resname, "ND1", "CE1");
1463 b_CE1_NE2 = get_ddb_bond(vsitetop, resname, "CE1", "NE2");
1464 b_CG_CD2 = get_ddb_bond(vsitetop, resname, "CG", "CD2");
1465 b_CD2_NE2 = get_ddb_bond(vsitetop, resname, "CD2", "NE2");
1466 a_CG_ND1_CE1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CG", "ND1", "CE1");
1467 a_CG_CD2_NE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CG", "CD2", "NE2");
1468 a_ND1_CE1_NE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "ND1", "CE1", "NE2");
1469 a_CE1_NE2_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "NE2", "CD2");
1471 if (ats[atHD1] != NOTSET)
1473 b_ND1_HD1 = get_ddb_bond(vsitetop, resname, "ND1", "HD1");
1474 a_CE1_ND1_HD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "ND1", "HD1");
1476 if (ats[atHE2] != NOTSET)
1478 b_NE2_HE2 = get_ddb_bond(vsitetop, resname, "NE2", "HE2");
1479 a_CE1_NE2_HE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "NE2", "HE2");
1481 if (ats[atHD2] != NOTSET)
1483 b_CD2_HD2 = get_ddb_bond(vsitetop, resname, "CD2", "HD2");
1484 a_NE2_CD2_HD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "NE2", "CD2", "HD2");
1486 if (ats[atHE1] != NOTSET)
1488 b_CE1_HE1 = get_ddb_bond(vsitetop, resname, "CE1", "HE1");
1489 a_NE2_CE1_HE1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "NE2", "CE1", "HE1");
1492 /* constraints between CG, CE1 and NE1 */
1493 dCGCE1 = std::sqrt(cosrule(b_CG_ND1, b_ND1_CE1, a_CG_ND1_CE1));
1494 dCGNE2 = std::sqrt(cosrule(b_CG_CD2, b_CD2_NE2, a_CG_CD2_NE2));
1496 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE1], dCGCE1);
1497 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atNE2], dCGNE2);
1498 /* we already have a constraint CE1-NE2, so we don't add it again */
1500 /* calculate the positions in a local frame of reference.
1501 * The x-axis is the line from CG that makes a right angle
1502 * with the bond CE1-NE2, and the y-axis the bond CE1-NE2.
1504 /* First calculate the x-axis intersection with y-axis (=yCE1).
1505 * Get cos(angle CG-CE1-NE2) :
1507 cosalpha = acosrule(dCGNE2, dCGCE1, b_CE1_NE2);
1509 y[atCE1] = cosalpha * dCGCE1;
1511 y[atNE2] = y[atCE1] - b_CE1_NE2;
1512 sinalpha = std::sqrt(1 - cosalpha * cosalpha);
1513 x[atCG] = -sinalpha * dCGCE1;
1515 x[atHE1] = x[atHE2] = x[atHD1] = x[atHD2] = 0;
1516 y[atHE1] = y[atHE2] = y[atHD1] = y[atHD2] = 0;
1518 /* calculate ND1 and CD2 positions from CE1 and NE2 */
1520 x[atND1] = -b_ND1_CE1 * std::sin(a_ND1_CE1_NE2);
1521 y[atND1] = y[atCE1] - b_ND1_CE1 * std::cos(a_ND1_CE1_NE2);
1523 x[atCD2] = -b_CD2_NE2 * std::sin(a_CE1_NE2_CD2);
1524 y[atCD2] = y[atNE2] + b_CD2_NE2 * std::cos(a_CE1_NE2_CD2);
1526 /* And finally the hydrogen positions */
1527 if (ats[atHE1] != NOTSET)
1529 x[atHE1] = x[atCE1] + b_CE1_HE1 * std::sin(a_NE2_CE1_HE1);
1530 y[atHE1] = y[atCE1] - b_CE1_HE1 * std::cos(a_NE2_CE1_HE1);
1532 /* HD2 - first get (ccw) angle from (positive) y-axis */
1533 if (ats[atHD2] != NOTSET)
1535 alpha = a_CE1_NE2_CD2 + M_PI - a_NE2_CD2_HD2;
1536 x[atHD2] = x[atCD2] - b_CD2_HD2 * std::sin(alpha);
1537 y[atHD2] = y[atCD2] + b_CD2_HD2 * std::cos(alpha);
1539 if (ats[atHD1] != NOTSET)
1541 /* HD1 - first get (cw) angle from (positive) y-axis */
1542 alpha = a_ND1_CE1_NE2 + M_PI - a_CE1_ND1_HD1;
1543 x[atHD1] = x[atND1] - b_ND1_HD1 * std::sin(alpha);
1544 y[atHD1] = y[atND1] - b_ND1_HD1 * std::cos(alpha);
1546 if (ats[atHE2] != NOTSET)
1548 x[atHE2] = x[atNE2] + b_NE2_HE2 * std::sin(a_CE1_NE2_HE2);
1549 y[atHE2] = y[atNE2] + b_NE2_HE2 * std::cos(a_CE1_NE2_HE2);
1551 /* Have all coordinates now */
1553 /* calc center-of-mass; keep atoms CG, CE1, NE2 and
1554 * set the rest to vsite3
1556 mtot = xcom = ycom = 0;
1558 for (i = 0; i < atNR; i++)
1560 if (ats[i] != NOTSET)
1562 mtot += at->atom[ats[i]].m;
1563 xcom += x[i] * at->atom[ats[i]].m;
1564 ycom += y[i] * at->atom[ats[i]].m;
1565 if (i != atCG && i != atCE1 && i != atNE2)
1567 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
1568 (*vsite_type)[ats[i]] = F_VSITE3;
1573 if (nvsite + 3 != nrfound)
1575 gmx_incons("Generating vsites for HIS");
1581 /* distribute mass so that com stays the same */
1582 mG = xcom * mtot / x[atCG];
1584 mCE1 = (ycom - y[atNE2]) * mrest / (y[atCE1] - y[atNE2]);
1585 mNE2 = mrest - mCE1;
1587 at->atom[ats[atCG]].m = at->atom[ats[atCG]].mB = mG;
1588 at->atom[ats[atCE1]].m = at->atom[ats[atCE1]].mB = mCE1;
1589 at->atom[ats[atNE2]].m = at->atom[ats[atNE2]].mB = mNE2;
1592 if (ats[atHE1] != NOTSET)
1595 x[atHE1], y[atHE1], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1596 add_vsite3_param(&plist[F_VSITE3], ats[atHE1], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1599 if (ats[atHE2] != NOTSET)
1602 x[atHE2], y[atHE2], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1603 add_vsite3_param(&plist[F_VSITE3], ats[atHE2], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1608 x[atND1], y[atND1], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1609 add_vsite3_param(&plist[F_VSITE3], ats[atND1], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1613 x[atCD2], y[atCD2], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1614 add_vsite3_param(&plist[F_VSITE3], ats[atCD2], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1617 if (ats[atHD1] != NOTSET)
1620 x[atHD1], y[atHD1], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1621 add_vsite3_param(&plist[F_VSITE3], ats[atHD1], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1624 if (ats[atHD2] != NOTSET)
1627 x[atHD2], y[atHD2], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1628 add_vsite3_param(&plist[F_VSITE3], ats[atHD2], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1633 static bool is_vsite(int vsite_type)
1635 if (vsite_type == NOTSET)
1639 switch (abs(vsite_type))
1646 case F_VSITE4FDN: return TRUE;
1647 default: return FALSE;
1651 static const char atomnamesuffix[] = "1234";
1653 void do_vsites(gmx::ArrayRef<const PreprocessResidue> rtpFFDB,
1654 PreprocessingAtomTypes* atype,
1657 std::vector<gmx::RVec>* x,
1658 gmx::ArrayRef<InteractionsOfType> plist,
1662 bool bVsiteAromatics,
1665 #define MAXATOMSPERRESIDUE 16
1666 int k, m, i0, ni0, whatres, add_shift, nvsite, nadd;
1668 int nrfound = 0, needed, nrbonds, nrHatoms, Heavy, nrheavies, tpM, tpHeavy;
1669 int Hatoms[4], heavies[4];
1670 bool bWARNING, bAddVsiteParam, bFirstWater;
1672 real mHtot, mtot, fact, fact2;
1673 rvec rpar, rperp, temp;
1674 char tpname[32], nexttpname[32];
1675 int * o2n, *newvsite_type, *newcgnr, ats[MAXATOMSPERRESIDUE];
1677 char*** newatomname;
1679 bool isN, planarN, bFound;
1681 /* if bVsiteAromatics=TRUE do_vsites will specifically convert atoms in
1682 PHE, TRP, TYR and HIS to a construction of virtual sites */
1691 const char* resnms[resNR] = { "PHE", "TRP", "TYR", "HIS" };
1692 /* Amber03 alternative names for termini */
1693 const char* resnmsN[resNR] = { "NPHE", "NTRP", "NTYR", "NHIS" };
1694 const char* resnmsC[resNR] = { "CPHE", "CTRP", "CTYR", "CHIS" };
1695 /* HIS can be known as HISH, HIS1, HISA, HID, HIE, HIP, etc. too */
1696 bool bPartial[resNR] = { FALSE, FALSE, FALSE, TRUE };
1697 /* the atnms for every residue MUST correspond to the enums in the
1698 gen_vsites_* (one for each residue) routines! */
1699 /* also the atom names in atnms MUST be in the same order as in the .rtp! */
1700 const char* atnms[resNR][MAXATOMSPERRESIDUE + 1] = { { "CG", /* PHE */
1755 printf("Searching for atoms to make virtual sites ...\n");
1756 fprintf(debug, "# # # VSITES # # #\n");
1759 std::vector<std::string> db = fflib_search_file_end(ffdir, ".vsd", FALSE);
1761 /* Container of CH3/NH3/NH2 configuration entries.
1762 * See comments in read_vsite_database. It isnt beautiful,
1763 * but it had to be fixed, and I dont even want to try to
1764 * maintain this part of the code...
1766 std::vector<VirtualSiteConfiguration> vsiteconflist;
1768 // TODO those have been deprecated and should be removed completely.
1769 /* Container of geometry (bond/angle) entries for
1770 * residues like PHE, TRP, TYR, HIS, etc., where we need
1771 * to know the geometry to construct vsite aromatics.
1772 * Note that equilibrium geometry isnt necessarily the same
1773 * as the individual bond and angle values given in the
1774 * force field (rings can be strained).
1776 std::vector<VirtualSiteTopology> vsitetop;
1777 for (const auto& filename : db)
1779 read_vsite_database(filename.c_str(), &vsiteconflist, &vsitetop);
1785 /* we need a marker for which atoms should *not* be renumbered afterwards */
1786 add_shift = 10 * at->nr;
1787 /* make arrays where masses can be inserted into */
1788 std::vector<gmx::RVec> newx(at->nr);
1789 snew(newatom, at->nr);
1790 snew(newatomname, at->nr);
1791 snew(newvsite_type, at->nr);
1792 snew(newcgnr, at->nr);
1793 /* make index array to tell where the atoms go to when masses are inserted */
1795 for (int i = 0; i < at->nr; i++)
1799 /* make index to tell which residues were already processed */
1800 std::vector<bool> bResProcessed(at->nres);
1804 /* generate vsite constructions */
1805 /* loop over all atoms */
1807 for (int i = 0; (i < at->nr); i++)
1809 if (at->atom[i].resind != resind)
1811 resind = at->atom[i].resind;
1813 const char* resnm = *(at->resinfo[resind].name);
1814 /* first check for aromatics to virtualize */
1815 /* don't waste our effort on DNA, water etc. */
1816 /* Only do the vsite aromatic stuff when we reach the
1817 * CA atom, since there might be an X2/X3 group on the
1818 * N-terminus that must be treated first.
1820 if (bVsiteAromatics && (strcmp(*(at->atomname[i]), "CA") == 0) && !bResProcessed[resind]
1821 && rt.namedResidueHasType(*(at->resinfo[resind].name), "Protein"))
1823 /* mark this residue */
1824 bResProcessed[resind] = TRUE;
1825 /* find out if this residue needs converting */
1827 for (int j = 0; j < resNR && whatres == NOTSET; j++)
1830 cmplength = bPartial[j] ? strlen(resnm) - 1 : strlen(resnm);
1832 bFound = ((gmx::equalCaseInsensitive(resnm, resnms[j], cmplength))
1833 || (gmx::equalCaseInsensitive(resnm, resnmsN[j], cmplength))
1834 || (gmx::equalCaseInsensitive(resnm, resnmsC[j], cmplength)));
1839 /* get atoms we will be needing for the conversion */
1841 for (k = 0; atnms[j][k]; k++)
1844 for (m = i; m < at->nr && at->atom[m].resind == resind && ats[k] == NOTSET; m++)
1846 if (gmx_strcasecmp(*(at->atomname[m]), atnms[j][k]) == 0)
1854 /* now k is number of atom names in atnms[j] */
1863 if (nrfound < needed)
1866 "not enough atoms found (%d, need %d) in "
1867 "residue %s %d while\n "
1868 "generating aromatics virtual site construction",
1872 at->resinfo[resind].nr);
1874 /* Advance overall atom counter */
1878 /* the enums for every residue MUST correspond to atnms[residue] */
1884 fprintf(stderr, "PHE at %d\n", o2n[ats[0]] + 1);
1886 nvsite += gen_vsites_phe(at, vsite_type, plist, nrfound, ats, vsitetop);
1891 fprintf(stderr, "TRP at %d\n", o2n[ats[0]] + 1);
1893 nvsite += gen_vsites_trp(atype,
1915 fprintf(stderr, "TYR at %d\n", o2n[ats[0]] + 1);
1917 nvsite += gen_vsites_tyr(atype,
1939 fprintf(stderr, "HIS at %d\n", o2n[ats[0]] + 1);
1941 nvsite += gen_vsites_his(at, vsite_type, plist, nrfound, ats, vsitetop);
1944 /* this means this residue won't be processed */
1946 default: gmx_fatal(FARGS, "DEATH HORROR in do_vsites (%s:%d)", __FILE__, __LINE__);
1947 } /* switch whatres */
1948 /* skip back to beginning of residue */
1949 while (i > 0 && at->atom[i - 1].resind == resind)
1953 } /* if bVsiteAromatics & is protein */
1955 /* now process the rest of the hydrogens */
1956 /* only process hydrogen atoms which are not already set */
1957 if (((*vsite_type)[i] == NOTSET) && is_hydrogen(*(at->atomname[i])))
1959 /* find heavy atom, count #bonds from it and #H atoms bound to it
1960 and return H atom numbers (Hatoms) and heavy atom numbers (heavies) */
1961 count_bonds(i, &plist[F_BONDS], at->atomname, &nrbonds, &nrHatoms, Hatoms, &Heavy, &nrheavies, heavies);
1962 /* get Heavy atom type */
1963 tpHeavy = get_atype(Heavy, at, rtpFFDB, &rt);
1964 strcpy(tpname, *atype->atomNameFromAtomType(tpHeavy));
1967 bAddVsiteParam = TRUE;
1968 /* nested if's which check nrHatoms, nrbonds and atomname */
1973 case 2: /* -O-H */ (*vsite_type)[i] = F_BONDS; break;
1974 case 3: /* =CH-, -NH- or =NH+- */ (*vsite_type)[i] = F_VSITE3FD; break;
1975 case 4: /* --CH- (tert) */
1976 /* The old type 4FD had stability issues, so
1977 * all new constructs should use 4FDN
1979 (*vsite_type)[i] = F_VSITE4FDN;
1981 /* Check parity of heavy atoms from coordinates */
1986 rvec_sub((*x)[aj], (*x)[ai], tmpmat[0]);
1987 rvec_sub((*x)[ak], (*x)[ai], tmpmat[1]);
1988 rvec_sub((*x)[al], (*x)[ai], tmpmat[2]);
1990 if (det(tmpmat) > 0)
1998 default: /* nrbonds != 2, 3 or 4 */ bWARNING = TRUE;
2001 else if ((nrHatoms == 2) && (nrbonds == 2) && (at->atom[Heavy].atomnumber == 8))
2003 bAddVsiteParam = FALSE; /* this is water: skip these hydrogens */
2006 bFirstWater = FALSE;
2009 fprintf(debug, "Not converting hydrogens in water to virtual sites\n");
2013 else if ((nrHatoms == 2) && (nrbonds == 4))
2015 /* -CH2- , -NH2+- */
2016 (*vsite_type)[Hatoms[0]] = F_VSITE3OUT;
2017 (*vsite_type)[Hatoms[1]] = -F_VSITE3OUT;
2021 /* 2 or 3 hydrogen atom, with 3 or 4 bonds in total to the heavy atom.
2022 * If it is a nitrogen, first check if it is planar.
2024 isN = planarN = FALSE;
2025 if ((nrHatoms == 2) && ((*at->atomname[Heavy])[0] == 'N'))
2028 int j = nitrogen_is_planar(vsiteconflist, tpname);
2031 gmx_fatal(FARGS, "No vsite database NH2 entry for type %s\n", tpname);
2035 if ((nrHatoms == 2) && (nrbonds == 3) && (!isN || planarN))
2037 /* =CH2 or, if it is a nitrogen NH2, it is a planar one */
2038 (*vsite_type)[Hatoms[0]] = F_VSITE3FAD;
2039 (*vsite_type)[Hatoms[1]] = -F_VSITE3FAD;
2041 else if (((nrHatoms == 2) && (nrbonds == 3) && (isN && !planarN))
2042 || ((nrHatoms == 3) && (nrbonds == 4)))
2044 /* CH3, NH3 or non-planar NH2 group */
2045 int Hat_vsite_type[3] = { F_VSITE3, F_VSITE3OUT, F_VSITE3OUT };
2046 bool Hat_SwapParity[3] = { FALSE, TRUE, FALSE };
2050 fprintf(stderr, "-XH3 or nonplanar NH2 group at %d\n", i + 1);
2052 bAddVsiteParam = FALSE; /* we'll do this ourselves! */
2053 /* -NH2 (umbrella), -NH3+ or -CH3 */
2054 (*vsite_type)[Heavy] = F_VSITE3;
2055 for (int j = 0; j < nrHatoms; j++)
2057 (*vsite_type)[Hatoms[j]] = Hat_vsite_type[j];
2059 /* get dummy mass type from first char of heavy atom type (N or C) */
2062 *atype->atomNameFromAtomType(get_atype(heavies[0], at, rtpFFDB, &rt)));
2063 std::string ch = get_dummymass_name(vsiteconflist, tpname, nexttpname);
2071 "Can't find dummy mass for type %s bonded to type %s in the "
2072 "virtual site database (.vsd files). Add it to the database!\n",
2079 "A dummy mass for type %s bonded to type %s is required, but "
2080 "no virtual site database (.vsd) files where found.\n",
2090 tpM = vsite_nm2type(name.c_str(), atype);
2091 /* make space for 2 masses: shift all atoms starting with 'Heavy' */
2097 fprintf(stderr, "Inserting %d dummy masses at %d\n", NMASS, o2n[i0] + 1);
2100 for (int j = i0; j < at->nr; j++)
2105 newx.resize(at->nr + nadd);
2106 srenew(newatom, at->nr + nadd);
2107 srenew(newatomname, at->nr + nadd);
2108 srenew(newvsite_type, at->nr + nadd);
2109 srenew(newcgnr, at->nr + nadd);
2111 for (int j = 0; j < NMASS; j++)
2113 newatomname[at->nr + nadd - 1 - j] = nullptr;
2116 /* calculate starting position for the masses */
2118 /* get atom masses, and set Heavy and Hatoms mass to zero */
2119 for (int j = 0; j < nrHatoms; j++)
2121 mHtot += get_amass(Hatoms[j], at, rtpFFDB, &rt);
2122 at->atom[Hatoms[j]].m = at->atom[Hatoms[j]].mB = 0;
2124 mtot = mHtot + get_amass(Heavy, at, rtpFFDB, &rt);
2125 at->atom[Heavy].m = at->atom[Heavy].mB = 0;
2130 fact2 = mHtot / mtot;
2131 fact = std::sqrt(fact2);
2132 /* generate vectors parallel and perpendicular to rotational axis:
2133 * rpar = Heavy -> Hcom
2134 * rperp = Hcom -> H1 */
2136 for (int j = 0; j < nrHatoms; j++)
2138 rvec_inc(rpar, (*x)[Hatoms[j]]);
2140 svmul(1.0 / nrHatoms, rpar, rpar); /* rpar = ( H1+H2+H3 ) / 3 */
2141 rvec_dec(rpar, (*x)[Heavy]); /* - Heavy */
2142 rvec_sub((*x)[Hatoms[0]], (*x)[Heavy], rperp);
2143 rvec_dec(rperp, rpar); /* rperp = H1 - Heavy - rpar */
2144 /* calc mass positions */
2145 svmul(fact2, rpar, temp);
2146 for (int j = 0; (j < NMASS); j++) /* xM = xN + fact2 * rpar +/- fact * rperp */
2148 rvec_add((*x)[Heavy], temp, newx[ni0 + j]);
2150 svmul(fact, rperp, temp);
2151 rvec_inc(newx[ni0], temp);
2152 rvec_dec(newx[ni0 + 1], temp);
2153 /* set atom parameters for the masses */
2154 for (int j = 0; (j < NMASS); j++)
2156 /* make name: "M??#" or "M?#" (? is atomname, # is number) */
2159 for (k = 0; (*at->atomname[Heavy])[k] && (k < NMASS); k++)
2161 name[k + 1] = (*at->atomname[Heavy])[k];
2163 name[k + 1] = atomnamesuffix[j];
2165 newatomname[ni0 + j] = put_symtab(symtab, name.c_str());
2166 newatom[ni0 + j].m = newatom[ni0 + j].mB = mtot / NMASS;
2167 newatom[ni0 + j].q = newatom[ni0 + j].qB = 0.0;
2168 newatom[ni0 + j].type = newatom[ni0 + j].typeB = tpM;
2169 newatom[ni0 + j].ptype = ParticleType::Atom;
2170 newatom[ni0 + j].resind = at->atom[i0].resind;
2171 newatom[ni0 + j].elem[0] = 'M';
2172 newatom[ni0 + j].elem[1] = '\0';
2173 newvsite_type[ni0 + j] = NOTSET;
2174 newcgnr[ni0 + j] = (*cgnr)[i0];
2176 /* add constraints between dummy masses and to heavies[0] */
2177 /* 'add_shift' says which atoms won't be renumbered afterwards */
2178 my_add_param(&(plist[F_CONSTRNC]), heavies[0], add_shift + ni0, NOTSET);
2179 my_add_param(&(plist[F_CONSTRNC]), heavies[0], add_shift + ni0 + 1, NOTSET);
2180 my_add_param(&(plist[F_CONSTRNC]), add_shift + ni0, add_shift + ni0 + 1, NOTSET);
2182 /* generate Heavy, H1, H2 and H3 from M1, M2 and heavies[0] */
2183 /* note that vsite_type cannot be NOTSET, because we just set it */
2184 add_vsite3_atoms(&plist[(*vsite_type)[Heavy]],
2188 add_shift + ni0 + 1,
2190 for (int j = 0; j < nrHatoms; j++)
2192 add_vsite3_atoms(&plist[(*vsite_type)[Hatoms[j]]],
2196 add_shift + ni0 + 1,
2209 "Cannot convert atom %d %s (bound to a heavy atom "
2211 " %d bonds and %d bound hydrogens atoms) to virtual site\n",
2220 /* add vsite parameters to topology,
2221 also get rid of negative vsite_types */
2222 add_vsites(plist, (*vsite_type), Heavy, nrHatoms, Hatoms, nrheavies, heavies);
2223 /* transfer mass of virtual site to Heavy atom */
2224 for (int j = 0; j < nrHatoms; j++)
2226 if (is_vsite((*vsite_type)[Hatoms[j]]))
2228 at->atom[Heavy].m += at->atom[Hatoms[j]].m;
2229 at->atom[Heavy].mB = at->atom[Heavy].m;
2230 at->atom[Hatoms[j]].m = at->atom[Hatoms[j]].mB = 0;
2237 fprintf(debug, "atom %d: ", o2n[i] + 1);
2238 print_bonds(debug, o2n, nrHatoms, Hatoms, Heavy, nrheavies, heavies);
2240 } /* if vsite NOTSET & is hydrogen */
2242 } /* for i < at->nr */
2246 fprintf(debug, "Before inserting new atoms:\n");
2247 for (int i = 0; i < at->nr; i++)
2250 "%4d %4d %4s %4d %4s %6d %-10s\n",
2253 at->atomname[i] ? *(at->atomname[i]) : "(NULL)",
2254 at->resinfo[at->atom[i].resind].nr,
2255 at->resinfo[at->atom[i].resind].name ? *(at->resinfo[at->atom[i].resind].name) : "(NULL)",
2257 ((*vsite_type)[i] == NOTSET) ? "NOTSET" : interaction_function[(*vsite_type)[i]].name);
2259 fprintf(debug, "new atoms to be inserted:\n");
2260 for (int i = 0; i < at->nr + nadd; i++)
2265 "%4d %4s %4d %6d %-10s\n",
2267 newatomname[i] ? *(newatomname[i]) : "(NULL)",
2270 (newvsite_type[i] == NOTSET) ? "NOTSET"
2271 : interaction_function[newvsite_type[i]].name);
2276 /* add all original atoms to the new arrays, using o2n index array */
2277 for (int i = 0; i < at->nr; i++)
2279 newatomname[o2n[i]] = at->atomname[i];
2280 newatom[o2n[i]] = at->atom[i];
2281 newvsite_type[o2n[i]] = (*vsite_type)[i];
2282 newcgnr[o2n[i]] = (*cgnr)[i];
2283 copy_rvec((*x)[i], newx[o2n[i]]);
2285 /* throw away old atoms */
2287 sfree(at->atomname);
2290 /* put in the new ones */
2293 at->atomname = newatomname;
2294 *vsite_type = newvsite_type;
2297 if (at->nr > add_shift)
2300 "Added impossible amount of dummy masses "
2301 "(%d on a total of %d atoms)\n",
2308 fprintf(debug, "After inserting new atoms:\n");
2309 for (int i = 0; i < at->nr; i++)
2312 "%4d %4s %4d %4s %6d %-10s\n",
2314 at->atomname[i] ? *(at->atomname[i]) : "(NULL)",
2315 at->resinfo[at->atom[i].resind].nr,
2316 at->resinfo[at->atom[i].resind].name ? *(at->resinfo[at->atom[i].resind].name) : "(NULL)",
2318 ((*vsite_type)[i] == NOTSET) ? "NOTSET" : interaction_function[(*vsite_type)[i]].name);
2322 /* now renumber all the interactions because of the added atoms */
2323 for (int ftype = 0; ftype < F_NRE; ftype++)
2325 InteractionsOfType* params = &(plist[ftype]);
2328 fprintf(debug, "Renumbering %zu %s\n", params->size(), interaction_function[ftype].longname);
2330 /* Horrible hacks needed here to get this to work */
2331 for (auto parm = params->interactionTypes.begin(); parm != params->interactionTypes.end(); parm++)
2333 gmx::ArrayRef<const int> atomNumbers(parm->atoms());
2334 std::vector<int> newAtomNumber;
2335 for (int j = 0; j < NRAL(ftype); j++)
2337 if (atomNumbers[j] >= add_shift)
2341 fprintf(debug, " [%d -> %d]", atomNumbers[j], atomNumbers[j] - add_shift);
2343 newAtomNumber.emplace_back(atomNumbers[j] - add_shift);
2349 fprintf(debug, " [%d -> %d]", atomNumbers[j], o2n[atomNumbers[j]]);
2351 newAtomNumber.emplace_back(o2n[atomNumbers[j]]);
2354 *parm = InteractionOfType(newAtomNumber, parm->forceParam(), parm->interactionTypeName());
2357 fprintf(debug, "\n");
2361 /* sort constraint parameters */
2362 InteractionsOfType* params = &(plist[F_CONSTRNC]);
2363 for (auto& type : params->interactionTypes)
2371 /* tell the user what we did */
2372 fprintf(stderr, "Marked %d virtual sites\n", nvsite);
2373 fprintf(stderr, "Added %d dummy masses\n", nadd);
2374 fprintf(stderr, "Added %zu new constraints\n", plist[F_CONSTRNC].size());
2377 void do_h_mass(InteractionsOfType* psb, int vsite_type[], t_atoms* at, real mHmult, bool bDeuterate)
2379 /* loop over all atoms */
2380 for (int i = 0; i < at->nr; i++)
2382 /* adjust masses if i is hydrogen and not a virtual site */
2383 if (!is_vsite(vsite_type[i]) && is_hydrogen(*(at->atomname[i])))
2385 /* find bonded heavy atom */
2387 for (auto parm = psb->interactionTypes.begin();
2388 (parm != psb->interactionTypes.end()) && (a == NOTSET);
2391 /* if other atom is not a virtual site, it is the one we want */
2392 if ((parm->ai() == i) && !is_vsite(vsite_type[parm->aj()]))
2396 else if ((parm->aj() == i) && !is_vsite(vsite_type[parm->ai()]))
2403 gmx_fatal(FARGS, "Unbound hydrogen atom (%d) found while adjusting mass", i + 1);
2406 /* adjust mass of i (hydrogen) with mHmult
2407 and correct mass of a (bonded atom) with same amount */
2410 at->atom[a].m -= (mHmult - 1.0) * at->atom[i].m;
2411 at->atom[a].mB -= (mHmult - 1.0) * at->atom[i].m;
2413 at->atom[i].m *= mHmult;
2414 at->atom[i].mB *= mHmult;