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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) :
104 nextHeavyType(nextheavy),
108 //! Type for the XH3/XH2 atom.
109 std::string atomtype;
110 /*! \brief Is the configuration planar?
112 * If true, the atomtype above and the three connected
113 * ones are in a planar geometry. The two next entries
114 * are undefined in that case.
116 bool isplanar = false;
117 //! cnumber of connected hydrogens.
119 //! Type for the heavy atom bonded to XH2/XH3.
120 std::string nextHeavyType;
121 //! The type of MNH* or MCH3* dummy mass to use.
122 std::string dummyMass;
126 /*!\libinternal \brief
127 * Virtual site topology datastructure.
129 * Structure to represent average bond and angles values in vsite aromatic
130 * residues. Note that these are NOT necessarily the bonds and angles from the
131 * forcefield; many forcefields (like Amber, OPLS) have some inherent strain in
132 * 5-rings (i.e. the sum of angles is !=540, but impropers keep it planar)
134 struct VirtualSiteTopology
137 * Explicit constructor
139 * \param[in] name Residue name.
141 explicit VirtualSiteTopology(const std::string& name) : resname(name) {}
144 //! Helper struct for single bond in virtual site.
145 struct VirtualSiteBond
148 * Explicit constructor
150 * \param[in] a1 First atom name.
151 * \param[in] a2 Second atom name.
152 * \param[in] v Value for distance.
154 VirtualSiteBond(const std::string& a1, const std::string& a2, real v) :
164 //! Distance value between atoms.
167 //! Container of all bonds in virtual site.
168 std::vector<VirtualSiteBond> bond;
169 //! Helper struct for single angle in virtual site.
170 struct VirtualSiteAngle
173 * Explicit constructor
175 * \param[in] a1 First atom name.
176 * \param[in] a2 Second atom name.
177 * \param[in] a3 Third atom name.
178 * \param[in] v Value for angle.
180 VirtualSiteAngle(const std::string& a1, const std::string& a2, const std::string& a3, real v) :
196 //! Container for all angles in virtual site.
197 std::vector<VirtualSiteAngle> angle;
215 typedef char t_dirname[STRLEN];
217 static const t_dirname ddb_dirnames[DDB_DIR_NR] = { "CH3", "NH3", "NH2", "PHE", "TYR",
218 "TRP", "HISA", "HISB", "HISH" };
220 static int ddb_name2dir(char* name)
222 /* Translate a directive name to the number of the directive.
223 * HID/HIE/HIP names are translated to the ones we use in Gromacs.
230 for (i = 0; i < DDB_DIR_NR && index < 0; i++)
232 if (!gmx_strcasecmp(name, ddb_dirnames[i]))
242 static void read_vsite_database(const char* ddbname,
243 std::vector<VirtualSiteConfiguration>* vsiteconflist,
244 std::vector<VirtualSiteTopology>* vsitetoplist)
246 /* This routine is a quick hack to fix the problem with hardcoded atomtypes
247 * and aromatic vsite parameters by reading them from a ff???.vsd file.
249 * The file can contain sections [ NH3 ], [ CH3 ], [ NH2 ], and ring residue names.
250 * For the NH3 and CH3 section each line has three fields. The first is the atomtype
251 * (nb: not bonded type) of the N/C atom to be replaced, the second field is
252 * the type of the next heavy atom it is bonded to, and the third field the type
253 * of dummy mass that will be used for this group.
255 * If the NH2 group planar (sp2 N) a different vsite construct is used, so in this
256 * case the second field should just be the word planar.
263 char s1[MAXNAME], s2[MAXNAME], s3[MAXNAME], s4[MAXNAME];
265 gmx::FilePtr ddb = gmx::openLibraryFile(ddbname);
269 while (fgets2(pline, STRLEN - 2, ddb.get()) != nullptr)
271 strip_comment(pline);
273 if (strlen(pline) > 0)
275 if (pline[0] == OPENDIR)
277 strncpy(dirstr, pline + 1, STRLEN - 1);
278 if ((ch = strchr(dirstr, CLOSEDIR)) != nullptr)
284 if (!gmx_strcasecmp(dirstr, "HID") || !gmx_strcasecmp(dirstr, "HISD"))
286 sprintf(dirstr, "HISA");
288 else if (!gmx_strcasecmp(dirstr, "HIE") || !gmx_strcasecmp(dirstr, "HISE"))
290 sprintf(dirstr, "HISB");
292 else if (!gmx_strcasecmp(dirstr, "HIP"))
294 sprintf(dirstr, "HISH");
297 curdir = ddb_name2dir(dirstr);
300 gmx_fatal(FARGS, "Invalid directive %s in vsite database %s", dirstr, ddbname);
308 gmx_fatal(FARGS, "First entry in vsite database must be a directive.\n");
313 int numberOfSites = sscanf(pline, "%s%s%s", s1, s2, s3);
314 std::string s1String = s1;
315 std::string s2String = s2;
316 std::string s3String = s3;
317 if (numberOfSites < 3 && gmx::equalCaseInsensitive(s2String, "planar"))
319 VirtualSiteConfiguration newVsiteConf(s1String, true, 2, "0", "0");
320 vsiteconflist->push_back(newVsiteConf);
322 else if (numberOfSites == 3)
324 VirtualSiteConfiguration newVsiteConf(s1String, false, -1, s2String, s3String);
325 if (curdir == DDB_NH2)
327 newVsiteConf.nHydrogens = 2;
331 newVsiteConf.nHydrogens = 3;
333 vsiteconflist->push_back(newVsiteConf);
337 gmx_fatal(FARGS, "Not enough directives in vsite database line: %s\n", pline);
348 const auto found = std::find_if(
349 vsitetoplist->begin(), vsitetoplist->end(), [&dirstr](const auto& entry) {
350 return gmx::equalCaseInsensitive(dirstr, entry.resname);
352 /* Allocate a new topology entry if this is a new residue */
353 if (found == vsitetoplist->end())
355 vsitetoplist->push_back(VirtualSiteTopology(dirstr));
357 int numberOfSites = sscanf(pline, "%s%s%s%s", s1, s2, s3, s4);
358 std::string s1String = s1;
359 std::string s2String = s2;
360 std::string s3String = s3;
362 if (numberOfSites == 3)
365 vsitetoplist->back().bond.emplace_back(s1String, s2String, strtod(s3, nullptr));
367 else if (numberOfSites == 4)
370 vsitetoplist->back().angle.emplace_back(
371 s1String, s2String, s3String, strtod(s4, nullptr));
377 "Need 3 or 4 values to specify bond/angle values in %s: %s\n",
385 "Didnt find a case for directive %s in read_vsite_database\n",
393 static int nitrogen_is_planar(gmx::ArrayRef<const VirtualSiteConfiguration> vsiteconflist,
394 const std::string& atomtype)
396 /* Return 1 if atomtype exists in database list and is planar, 0 if not,
397 * and -1 if not found.
401 std::find_if(vsiteconflist.begin(), vsiteconflist.end(), [&atomtype](const auto& entry) {
402 return (gmx::equalCaseInsensitive(entry.atomtype, atomtype) && entry.nHydrogens == 2);
404 if (found != vsiteconflist.end())
406 res = static_cast<int>(found->isplanar);
416 static std::string get_dummymass_name(gmx::ArrayRef<const VirtualSiteConfiguration> vsiteconflist,
417 const std::string& atom,
418 const std::string& nextheavy)
420 /* Return the dummy mass name if found, or NULL if not set in ddb database */
421 const auto found = std::find_if(
422 vsiteconflist.begin(), vsiteconflist.end(), [&atom, &nextheavy](const auto& entry) {
423 return (gmx::equalCaseInsensitive(atom, entry.atomtype)
424 && gmx::equalCaseInsensitive(nextheavy, entry.nextHeavyType));
426 if (found != vsiteconflist.end())
428 return found->dummyMass;
437 static real get_ddb_bond(gmx::ArrayRef<const VirtualSiteTopology> vsitetop,
438 const std::string& res,
439 const std::string& atom1,
440 const std::string& atom2)
442 const auto found = std::find_if(vsitetop.begin(), vsitetop.end(), [&res](const auto& entry) {
443 return gmx::equalCaseInsensitive(res, entry.resname);
446 if (found == vsitetop.end())
448 gmx_fatal(FARGS, "No vsite information for residue %s found in vsite database.\n", res.c_str());
450 const auto foundBond =
451 std::find_if(found->bond.begin(), found->bond.end(), [&atom1, &atom2](const auto& entry) {
452 return ((atom1 == entry.atom1 && atom2 == entry.atom2)
453 || (atom1 == entry.atom2 && atom2 == entry.atom1));
455 if (foundBond == found->bond.end())
458 "Couldnt find bond %s-%s for residue %s in vsite database.\n",
464 return foundBond->value;
468 static real get_ddb_angle(gmx::ArrayRef<const VirtualSiteTopology> vsitetop,
469 const std::string& res,
470 const std::string& atom1,
471 const std::string& atom2,
472 const std::string& atom3)
474 const auto found = std::find_if(vsitetop.begin(), vsitetop.end(), [&res](const auto& entry) {
475 return gmx::equalCaseInsensitive(res, entry.resname);
478 if (found == vsitetop.end())
480 gmx_fatal(FARGS, "No vsite information for residue %s found in vsite database.\n", res.c_str());
482 const auto foundAngle = std::find_if(
483 found->angle.begin(), found->angle.end(), [&atom1, &atom2, &atom3](const auto& entry) {
484 return ((atom1 == entry.atom1 && atom2 == entry.atom2 && atom3 == entry.atom3)
485 || (atom1 == entry.atom3 && atom2 == entry.atom2 && atom3 == entry.atom1)
486 || (atom1 == entry.atom2 && atom2 == entry.atom1 && atom3 == entry.atom3)
487 || (atom1 == entry.atom3 && atom2 == entry.atom1 && atom3 == entry.atom2));
490 if (foundAngle == found->angle.end())
493 "Couldnt find angle %s-%s-%s for residue %s in vsite database.\n",
500 return foundAngle->value;
504 static void count_bonds(int atom,
505 InteractionsOfType* psb,
514 int heavy, other, nrb, nrH, nrhv;
516 /* find heavy atom bound to this hydrogen */
518 for (auto parm = psb->interactionTypes.begin();
519 (parm != psb->interactionTypes.end()) && (heavy == NOTSET);
522 if (parm->ai() == atom)
526 else if (parm->aj() == atom)
533 gmx_fatal(FARGS, "unbound hydrogen atom %d", atom + 1);
535 /* find all atoms bound to heavy atom */
540 for (const auto& parm : psb->interactionTypes)
542 if (parm.ai() == heavy)
546 else if (parm.aj() == heavy)
553 if (is_hydrogen(*(atomname[other])))
560 heavies[nrhv] = other;
573 print_bonds(FILE* fp, int o2n[], int nrHatoms, const int Hatoms[], int Heavy, int nrheavies, const int heavies[])
577 fprintf(fp, "Found: %d Hatoms: ", nrHatoms);
578 for (i = 0; i < nrHatoms; i++)
580 fprintf(fp, " %d", o2n[Hatoms[i]] + 1);
582 fprintf(fp, "; %d Heavy atoms: %d", nrheavies + 1, o2n[Heavy] + 1);
583 for (i = 0; i < nrheavies; i++)
585 fprintf(fp, " %d", o2n[heavies[i]] + 1);
590 static int get_atype(int atom, t_atoms* at, gmx::ArrayRef<const PreprocessResidue> rtpFFDB, ResidueType* rt)
595 if (at->atom[atom].m != 0.0F)
597 type = at->atom[atom].type;
601 /* get type from rtpFFDB */
602 auto localPpResidue = getDatabaseEntry(*(at->resinfo[at->atom[atom].resind].name), rtpFFDB);
603 bNterm = rt->namedResidueHasType(*(at->resinfo[at->atom[atom].resind].name), "Protein")
604 && (at->atom[atom].resind == 0);
605 int j = search_jtype(*localPpResidue, *(at->atomname[atom]), bNterm);
606 type = localPpResidue->atom[j].type;
611 static int vsite_nm2type(const char* name, PreprocessingAtomTypes* atype)
613 auto tp = atype->atomTypeFromName(name);
616 gmx_fatal(FARGS, "Dummy mass type (%s) not found in atom type database", name);
622 static real get_amass(int atom, t_atoms* at, gmx::ArrayRef<const PreprocessResidue> rtpFFDB, ResidueType* rt)
627 if (at->atom[atom].m != 0.0F)
629 mass = at->atom[atom].m;
633 /* get mass from rtpFFDB */
634 auto localPpResidue = getDatabaseEntry(*(at->resinfo[at->atom[atom].resind].name), rtpFFDB);
635 bNterm = rt->namedResidueHasType(*(at->resinfo[at->atom[atom].resind].name), "Protein")
636 && (at->atom[atom].resind == 0);
637 int j = search_jtype(*localPpResidue, *(at->atomname[atom]), bNterm);
638 mass = localPpResidue->atom[j].m;
643 static void my_add_param(InteractionsOfType* plist, int ai, int aj, real b)
645 static real c[MAXFORCEPARAM] = { NOTSET, NOTSET, NOTSET, NOTSET, NOTSET, NOTSET };
648 add_param(plist, ai, aj, c, nullptr);
651 static void add_vsites(gmx::ArrayRef<InteractionsOfType> plist,
659 int other, moreheavy;
661 for (int i = 0; i < nrHatoms; i++)
663 int ftype = vsite_type[Hatoms[i]];
664 /* Errors in setting the vsite_type should really be caugth earlier,
665 * because here it's not possible to print any useful error message.
666 * But it's still better to print a message than to segfault.
670 gmx_incons("Undetected error in setting up virtual sites");
672 bool bSwapParity = (ftype < 0);
673 vsite_type[Hatoms[i]] = ftype = abs(ftype);
674 if (ftype == F_BONDS)
676 if ((nrheavies != 1) && (nrHatoms != 1))
679 "cannot make constraint in add_vsites for %d heavy "
680 "atoms and %d hydrogen atoms",
684 my_add_param(&(plist[F_CONSTRNC]), Hatoms[i], heavies[0], NOTSET);
696 "Not enough heavy atoms (%d) for %s (min 3)",
698 interaction_function[vsite_type[Hatoms[i]]].name);
700 add_vsite3_atoms(&plist[ftype], Hatoms[i], Heavy, heavies[0], heavies[1], bSwapParity);
706 moreheavy = heavies[1];
710 /* find more heavy atoms */
711 other = moreheavy = NOTSET;
712 for (auto parm = plist[F_BONDS].interactionTypes.begin();
713 (parm != plist[F_BONDS].interactionTypes.end()) && (moreheavy == NOTSET);
716 if (parm->ai() == heavies[0])
720 else if (parm->aj() == heavies[0])
724 if ((other != NOTSET) && (other != Heavy))
729 if (moreheavy == NOTSET)
731 gmx_fatal(FARGS, "Unbound molecule part %d-%d", Heavy + 1, Hatoms[0] + 1);
734 add_vsite3_atoms(&plist[ftype], Hatoms[i], Heavy, heavies[0], moreheavy, bSwapParity);
742 "Not enough heavy atoms (%d) for %s (min 4)",
744 interaction_function[vsite_type[Hatoms[i]]].name);
746 add_vsite4_atoms(&plist[ftype], Hatoms[0], Heavy, heavies[0], heavies[1], heavies[2]);
751 "can't use add_vsites for interaction function %s",
752 interaction_function[vsite_type[Hatoms[i]]].name);
758 #define ANGLE_6RING (gmx::c_deg2Rad * 120)
760 /* cosine rule: a^2 = b^2 + c^2 - 2 b c cos(alpha) */
761 /* get a^2 when a, b and alpha are given: */
762 #define cosrule(b, c, alpha) (gmx::square(b) + gmx::square(c) - 2 * (b) * (c)*std::cos(alpha))
763 /* get cos(alpha) when a, b and c are given: */
764 #define acosrule(a, b, c) ((gmx::square(b) + gmx::square(c) - gmx::square(a)) / (2 * (b) * (c)))
766 static int gen_vsites_6ring(t_atoms* at,
768 gmx::ArrayRef<InteractionsOfType> plist,
776 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
794 real a, b, dCGCE, tmp1, tmp2, mtot, mG, mrest;
796 /* CG, CE1 and CE2 stay and each get a part of the total mass,
797 * so the c-o-m stays the same.
804 gmx_incons("Generating vsites on 6-rings");
808 /* constraints between CG, CE1 and CE2: */
809 dCGCE = std::sqrt(cosrule(bond_cc, bond_cc, ANGLE_6RING));
810 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE1], dCGCE);
811 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE2], dCGCE);
812 my_add_param(&(plist[F_CONSTRNC]), ats[atCE1], ats[atCE2], dCGCE);
814 /* rest will be vsite3 */
817 for (i = 0; i < (bDoZ ? atNR : atHZ); i++)
819 mtot += at->atom[ats[i]].m;
820 if (i != atCG && i != atCE1 && i != atCE2 && (bDoZ || (i != atHZ && i != atCZ)))
822 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
823 (*vsite_type)[ats[i]] = F_VSITE3;
827 /* Distribute mass so center-of-mass stays the same.
828 * The center-of-mass in the call is defined with x=0 at
829 * the CE1-CE2 bond and y=0 at the line from CG to the middle of CE1-CE2 bond.
831 xCG = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
833 mG = at->atom[ats[atCG]].m = at->atom[ats[atCG]].mB = xcom * mtot / xCG;
835 at->atom[ats[atCE1]].m = at->atom[ats[atCE1]].mB = at->atom[ats[atCE2]].m =
836 at->atom[ats[atCE2]].mB = mrest / 2;
838 /* vsite3 construction: r_d = r_i + a r_ij + b r_ik */
839 tmp1 = dCGCE * std::sin(ANGLE_6RING * 0.5);
840 tmp2 = bond_cc * std::cos(0.5 * ANGLE_6RING) + tmp1;
842 a = b = -bond_ch / tmp1;
844 add_vsite3_param(&plist[F_VSITE3], ats[atHE1], ats[atCE1], ats[atCE2], ats[atCG], a, b);
845 add_vsite3_param(&plist[F_VSITE3], ats[atHE2], ats[atCE2], ats[atCE1], ats[atCG], a, b);
846 /* CD1, CD2 and CZ: */
848 add_vsite3_param(&plist[F_VSITE3], ats[atCD1], ats[atCE2], ats[atCE1], ats[atCG], a, b);
849 add_vsite3_param(&plist[F_VSITE3], ats[atCD2], ats[atCE1], ats[atCE2], ats[atCG], a, b);
852 add_vsite3_param(&plist[F_VSITE3], ats[atCZ], ats[atCG], ats[atCE1], ats[atCE2], a, b);
854 /* HD1, HD2 and HZ: */
855 a = b = (bond_ch + tmp2) / tmp1;
856 add_vsite3_param(&plist[F_VSITE3], ats[atHD1], ats[atCE2], ats[atCE1], ats[atCG], a, b);
857 add_vsite3_param(&plist[F_VSITE3], ats[atHD2], ats[atCE1], ats[atCE2], ats[atCG], a, b);
860 add_vsite3_param(&plist[F_VSITE3], ats[atHZ], ats[atCG], ats[atCE1], ats[atCE2], a, b);
866 static int gen_vsites_phe(t_atoms* at,
868 gmx::ArrayRef<InteractionsOfType> plist,
871 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
873 real bond_cc, bond_ch;
876 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
893 /* Aromatic rings have 6-fold symmetry, so we only need one bond length.
894 * (angle is always 120 degrees).
896 bond_cc = get_ddb_bond(vsitetop, "PHE", "CD1", "CE1");
897 bond_ch = get_ddb_bond(vsitetop, "PHE", "CD1", "HD1");
899 x[atCG] = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
901 x[atHD1] = x[atCD1] + bond_ch * std::cos(ANGLE_6RING);
903 x[atHE1] = x[atCE1] - bond_ch * std::cos(ANGLE_6RING);
908 x[atCZ] = bond_cc * std::cos(0.5 * ANGLE_6RING);
909 x[atHZ] = x[atCZ] + bond_ch;
912 for (i = 0; i < atNR; i++)
914 xcom += x[i] * at->atom[ats[i]].m;
915 mtot += at->atom[ats[i]].m;
919 return gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, TRUE);
923 calc_vsite3_param(real xd, real yd, real xi, real yi, real xj, real yj, real xk, real yk, real* a, real* b)
925 /* determine parameters by solving the equation system, since we know the
926 * virtual site coordinates here.
928 real dx_ij, dx_ik, dy_ij, dy_ik;
935 *a = ((xd - xi) * dy_ik - dx_ik * (yd - yi)) / (dx_ij * dy_ik - dx_ik * dy_ij);
936 *b = (yd - yi - (*a) * dy_ij) / dy_ik;
940 static int gen_vsites_trp(PreprocessingAtomTypes* atype,
941 std::vector<gmx::RVec>* newx,
943 char*** newatomname[],
945 int* newvsite_type[],
949 gmx::ArrayRef<const gmx::RVec> x,
953 gmx::ArrayRef<InteractionsOfType> plist,
957 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
960 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
981 /* weights for determining the COM's of both rings (M1 and M2): */
982 real mw[NMASS][atNR] = { { 0, 1, 1, 1, 0.5, 1, 1, 0.5, 0, 0, 0, 0, 0, 0, 0, 0 },
983 { 0, 0, 0, 0, 0.5, 0, 0, 0.5, 1, 1, 1, 1, 1, 1, 1, 1 } };
985 real xi[atNR], yi[atNR];
986 real xcom[NMASS], ycom[NMASS], alpha;
987 real b_CD2_CE2, b_NE1_CE2, b_CG_CD2, b_CH2_HH2, b_CE2_CZ2;
988 real b_NE1_HE1, b_CD2_CE3, b_CE3_CZ3, b_CB_CG;
989 real b_CZ2_CH2, b_CZ2_HZ2, b_CD1_HD1, b_CE3_HE3;
990 real b_CG_CD1, b_CZ3_HZ3;
991 real a_NE1_CE2_CD2, a_CE2_CD2_CG, a_CB_CG_CD2, a_CE2_CD2_CE3;
992 real a_CD2_CG_CD1, a_CE2_CZ2_HZ2, a_CZ2_CH2_HH2;
993 real a_CD2_CE2_CZ2, a_CD2_CE3_CZ3, a_CE3_CZ3_HZ3, a_CG_CD1_HD1;
994 real a_CE2_CZ2_CH2, a_HE1_NE1_CE2, a_CD2_CE3_HE3;
995 int atM[NMASS], tpM, i, i0, j, nvsite;
996 real mM[NMASS], dCBM1, dCBM2, dM1M2;
998 rvec r_ij, r_ik, t1, t2;
1001 if (atNR != nrfound)
1003 gmx_incons("atom types in gen_vsites_trp");
1005 /* Get geometry from database */
1006 b_CD2_CE2 = get_ddb_bond(vsitetop, "TRP", "CD2", "CE2");
1007 b_NE1_CE2 = get_ddb_bond(vsitetop, "TRP", "NE1", "CE2");
1008 b_CG_CD1 = get_ddb_bond(vsitetop, "TRP", "CG", "CD1");
1009 b_CG_CD2 = get_ddb_bond(vsitetop, "TRP", "CG", "CD2");
1010 b_CB_CG = get_ddb_bond(vsitetop, "TRP", "CB", "CG");
1011 b_CE2_CZ2 = get_ddb_bond(vsitetop, "TRP", "CE2", "CZ2");
1012 b_CD2_CE3 = get_ddb_bond(vsitetop, "TRP", "CD2", "CE3");
1013 b_CE3_CZ3 = get_ddb_bond(vsitetop, "TRP", "CE3", "CZ3");
1014 b_CZ2_CH2 = get_ddb_bond(vsitetop, "TRP", "CZ2", "CH2");
1016 b_CD1_HD1 = get_ddb_bond(vsitetop, "TRP", "CD1", "HD1");
1017 b_CZ2_HZ2 = get_ddb_bond(vsitetop, "TRP", "CZ2", "HZ2");
1018 b_NE1_HE1 = get_ddb_bond(vsitetop, "TRP", "NE1", "HE1");
1019 b_CH2_HH2 = get_ddb_bond(vsitetop, "TRP", "CH2", "HH2");
1020 b_CE3_HE3 = get_ddb_bond(vsitetop, "TRP", "CE3", "HE3");
1021 b_CZ3_HZ3 = get_ddb_bond(vsitetop, "TRP", "CZ3", "HZ3");
1023 a_NE1_CE2_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "NE1", "CE2", "CD2");
1024 a_CE2_CD2_CG = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CD2", "CG");
1025 a_CB_CG_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CB", "CG", "CD2");
1026 a_CD2_CG_CD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CG", "CD1");
1028 a_CE2_CD2_CE3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CD2", "CE3");
1029 a_CD2_CE2_CZ2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE2", "CZ2");
1030 a_CD2_CE3_CZ3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE3", "CZ3");
1031 a_CE3_CZ3_HZ3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE3", "CZ3", "HZ3");
1032 a_CZ2_CH2_HH2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CZ2", "CH2", "HH2");
1033 a_CE2_CZ2_HZ2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CZ2", "HZ2");
1034 a_CE2_CZ2_CH2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CE2", "CZ2", "CH2");
1035 a_CG_CD1_HD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CG", "CD1", "HD1");
1036 a_HE1_NE1_CE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "HE1", "NE1", "CE2");
1037 a_CD2_CE3_HE3 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TRP", "CD2", "CE3", "HE3");
1039 /* Calculate local coordinates.
1040 * y-axis (x=0) is the bond CD2-CE2.
1041 * x-axis (y=0) is perpendicular to the bond CD2-CE2 and
1042 * intersects the middle of the bond.
1045 yi[atCD2] = -0.5 * b_CD2_CE2;
1048 yi[atCE2] = 0.5 * b_CD2_CE2;
1050 xi[atNE1] = -b_NE1_CE2 * std::sin(a_NE1_CE2_CD2);
1051 yi[atNE1] = yi[atCE2] - b_NE1_CE2 * std::cos(a_NE1_CE2_CD2);
1053 xi[atCG] = -b_CG_CD2 * std::sin(a_CE2_CD2_CG);
1054 yi[atCG] = yi[atCD2] + b_CG_CD2 * std::cos(a_CE2_CD2_CG);
1056 alpha = a_CE2_CD2_CG + M_PI - a_CB_CG_CD2;
1057 xi[atCB] = xi[atCG] - b_CB_CG * std::sin(alpha);
1058 yi[atCB] = yi[atCG] + b_CB_CG * std::cos(alpha);
1060 alpha = a_CE2_CD2_CG + a_CD2_CG_CD1 - M_PI;
1061 xi[atCD1] = xi[atCG] - b_CG_CD1 * std::sin(alpha);
1062 yi[atCD1] = yi[atCG] + b_CG_CD1 * std::cos(alpha);
1064 xi[atCE3] = b_CD2_CE3 * std::sin(a_CE2_CD2_CE3);
1065 yi[atCE3] = yi[atCD2] + b_CD2_CE3 * std::cos(a_CE2_CD2_CE3);
1067 xi[atCZ2] = b_CE2_CZ2 * std::sin(a_CD2_CE2_CZ2);
1068 yi[atCZ2] = yi[atCE2] - b_CE2_CZ2 * std::cos(a_CD2_CE2_CZ2);
1070 alpha = a_CE2_CD2_CE3 + a_CD2_CE3_CZ3 - M_PI;
1071 xi[atCZ3] = xi[atCE3] + b_CE3_CZ3 * std::sin(alpha);
1072 yi[atCZ3] = yi[atCE3] + b_CE3_CZ3 * std::cos(alpha);
1074 alpha = a_CD2_CE2_CZ2 + a_CE2_CZ2_CH2 - M_PI;
1075 xi[atCH2] = xi[atCZ2] + b_CZ2_CH2 * std::sin(alpha);
1076 yi[atCH2] = yi[atCZ2] - b_CZ2_CH2 * std::cos(alpha);
1079 alpha = a_CE2_CD2_CG + a_CD2_CG_CD1 - a_CG_CD1_HD1;
1080 xi[atHD1] = xi[atCD1] - b_CD1_HD1 * std::sin(alpha);
1081 yi[atHD1] = yi[atCD1] + b_CD1_HD1 * std::cos(alpha);
1083 alpha = a_NE1_CE2_CD2 + M_PI - a_HE1_NE1_CE2;
1084 xi[atHE1] = xi[atNE1] - b_NE1_HE1 * std::sin(alpha);
1085 yi[atHE1] = yi[atNE1] - b_NE1_HE1 * std::cos(alpha);
1087 alpha = a_CE2_CD2_CE3 + M_PI - a_CD2_CE3_HE3;
1088 xi[atHE3] = xi[atCE3] + b_CE3_HE3 * std::sin(alpha);
1089 yi[atHE3] = yi[atCE3] + b_CE3_HE3 * std::cos(alpha);
1091 alpha = a_CD2_CE2_CZ2 + M_PI - a_CE2_CZ2_HZ2;
1092 xi[atHZ2] = xi[atCZ2] + b_CZ2_HZ2 * std::sin(alpha);
1093 yi[atHZ2] = yi[atCZ2] - b_CZ2_HZ2 * std::cos(alpha);
1095 alpha = a_CD2_CE2_CZ2 + a_CE2_CZ2_CH2 - a_CZ2_CH2_HH2;
1096 xi[atHZ3] = xi[atCZ3] + b_CZ3_HZ3 * std::sin(alpha);
1097 yi[atHZ3] = yi[atCZ3] + b_CZ3_HZ3 * std::cos(alpha);
1099 alpha = a_CE2_CD2_CE3 + a_CD2_CE3_CZ3 - a_CE3_CZ3_HZ3;
1100 xi[atHH2] = xi[atCH2] + b_CH2_HH2 * std::sin(alpha);
1101 yi[atHH2] = yi[atCH2] - b_CH2_HH2 * std::cos(alpha);
1103 /* Calculate masses for each ring and put it on the dummy masses */
1104 for (j = 0; j < NMASS; j++)
1106 mM[j] = xcom[j] = ycom[j] = 0;
1108 for (i = 0; i < atNR; i++)
1112 for (j = 0; j < NMASS; j++)
1114 mM[j] += mw[j][i] * at->atom[ats[i]].m;
1115 xcom[j] += xi[i] * mw[j][i] * at->atom[ats[i]].m;
1116 ycom[j] += yi[i] * mw[j][i] * at->atom[ats[i]].m;
1120 for (j = 0; j < NMASS; j++)
1126 /* get dummy mass type */
1127 tpM = vsite_nm2type("MW", atype);
1128 /* make space for 2 masses: shift all atoms starting with CB */
1130 for (j = 0; j < NMASS; j++)
1132 atM[j] = i0 + *nadd + j;
1136 fprintf(stderr, "Inserting %d dummy masses at %d\n", NMASS, (*o2n)[i0] + 1);
1139 for (j = i0; j < at->nr; j++)
1141 (*o2n)[j] = j + *nadd;
1143 newx->resize(at->nr + *nadd);
1144 srenew(*newatom, at->nr + *nadd);
1145 srenew(*newatomname, at->nr + *nadd);
1146 srenew(*newvsite_type, at->nr + *nadd);
1147 srenew(*newcgnr, at->nr + *nadd);
1148 for (j = 0; j < NMASS; j++)
1150 (*newatomname)[at->nr + *nadd - 1 - j] = nullptr;
1153 /* Dummy masses will be placed at the center-of-mass in each ring. */
1155 /* calc initial position for dummy masses in real (non-local) coordinates.
1156 * Cheat by using the routine to calculate virtual site parameters. It is
1157 * much easier when we have the coordinates expressed in terms of
1160 rvec_sub(x[ats[atCB]], x[ats[atCG]], r_ij);
1161 rvec_sub(x[ats[atCD2]], x[ats[atCG]], r_ik);
1163 xcom[0], ycom[0], xi[atCG], yi[atCG], xi[atCB], yi[atCB], xi[atCD2], yi[atCD2], &a, &b);
1166 rvec_add(t1, t2, t1);
1167 rvec_add(t1, x[ats[atCG]], (*newx)[atM[0]]);
1170 xcom[1], ycom[1], xi[atCG], yi[atCG], xi[atCB], yi[atCB], xi[atCD2], yi[atCD2], &a, &b);
1173 rvec_add(t1, t2, t1);
1174 rvec_add(t1, x[ats[atCG]], (*newx)[atM[1]]);
1176 /* set parameters for the masses */
1177 for (j = 0; j < NMASS; j++)
1179 sprintf(name, "MW%d", j + 1);
1180 (*newatomname)[atM[j]] = put_symtab(symtab, name);
1181 (*newatom)[atM[j]].m = (*newatom)[atM[j]].mB = mM[j];
1182 (*newatom)[atM[j]].q = (*newatom)[atM[j]].qB = 0.0;
1183 (*newatom)[atM[j]].type = (*newatom)[atM[j]].typeB = tpM;
1184 (*newatom)[atM[j]].ptype = ParticleType::Atom;
1185 (*newatom)[atM[j]].resind = at->atom[i0].resind;
1186 (*newatom)[atM[j]].elem[0] = 'M';
1187 (*newatom)[atM[j]].elem[1] = '\0';
1188 (*newvsite_type)[atM[j]] = NOTSET;
1189 (*newcgnr)[atM[j]] = (*cgnr)[i0];
1191 /* renumber cgnr: */
1192 for (i = i0; i < at->nr; i++)
1197 /* constraints between CB, M1 and M2 */
1198 /* 'add_shift' says which atoms won't be renumbered afterwards */
1199 dCBM1 = std::hypot(xcom[0] - xi[atCB], ycom[0] - yi[atCB]);
1200 dM1M2 = std::hypot(xcom[0] - xcom[1], ycom[0] - ycom[1]);
1201 dCBM2 = std::hypot(xcom[1] - xi[atCB], ycom[1] - yi[atCB]);
1202 my_add_param(&(plist[F_CONSTRNC]), ats[atCB], add_shift + atM[0], dCBM1);
1203 my_add_param(&(plist[F_CONSTRNC]), ats[atCB], add_shift + atM[1], dCBM2);
1204 my_add_param(&(plist[F_CONSTRNC]), add_shift + atM[0], add_shift + atM[1], dM1M2);
1206 /* rest will be vsite3 */
1208 for (i = 0; i < atNR; i++)
1212 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
1213 (*vsite_type)[ats[i]] = F_VSITE3;
1218 /* now define all vsites from M1, M2, CB, ie:
1219 r_d = r_M1 + a r_M1_M2 + b r_M1_CB */
1220 for (i = 0; i < atNR; i++)
1222 if ((*vsite_type)[ats[i]] == F_VSITE3)
1225 xi[i], yi[i], xcom[0], ycom[0], xcom[1], ycom[1], xi[atCB], yi[atCB], &a, &b);
1227 &plist[F_VSITE3], ats[i], add_shift + atM[0], add_shift + atM[1], ats[atCB], a, b);
1235 static int gen_vsites_tyr(PreprocessingAtomTypes* atype,
1236 std::vector<gmx::RVec>* newx,
1238 char*** newatomname[],
1240 int* newvsite_type[],
1244 gmx::ArrayRef<const gmx::RVec> x,
1248 gmx::ArrayRef<InteractionsOfType> plist,
1252 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
1254 int nvsite, i, i0, j, atM, tpM;
1255 real dCGCE, dCEOH, dCGM, tmp1, a, b;
1256 real bond_cc, bond_ch, bond_co, bond_oh, angle_coh;
1262 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
1280 /* CG, CE1, CE2 (as in general 6-ring) and OH and HH stay,
1281 rest gets virtualized.
1282 Now we have two linked triangles with one improper keeping them flat */
1283 if (atNR != nrfound)
1285 gmx_incons("Number of atom types in gen_vsites_tyr");
1288 /* Aromatic rings have 6-fold symmetry, so we only need one bond length
1289 * for the ring part (angle is always 120 degrees).
1291 bond_cc = get_ddb_bond(vsitetop, "TYR", "CD1", "CE1");
1292 bond_ch = get_ddb_bond(vsitetop, "TYR", "CD1", "HD1");
1293 bond_co = get_ddb_bond(vsitetop, "TYR", "CZ", "OH");
1294 bond_oh = get_ddb_bond(vsitetop, "TYR", "OH", "HH");
1295 angle_coh = gmx::c_deg2Rad * get_ddb_angle(vsitetop, "TYR", "CZ", "OH", "HH");
1297 xi[atCG] = -bond_cc + bond_cc * std::cos(ANGLE_6RING);
1298 xi[atCD1] = -bond_cc;
1299 xi[atHD1] = xi[atCD1] + bond_ch * std::cos(ANGLE_6RING);
1301 xi[atHE1] = xi[atCE1] - bond_ch * std::cos(ANGLE_6RING);
1302 xi[atCD2] = xi[atCD1];
1303 xi[atHD2] = xi[atHD1];
1304 xi[atCE2] = xi[atCE1];
1305 xi[atHE2] = xi[atHE1];
1306 xi[atCZ] = bond_cc * std::cos(0.5 * ANGLE_6RING);
1307 xi[atOH] = xi[atCZ] + bond_co;
1310 for (i = 0; i < atOH; i++)
1312 xcom += xi[i] * at->atom[ats[i]].m;
1313 mtot += at->atom[ats[i]].m;
1317 /* first do 6 ring as default,
1318 except CZ (we'll do that different) and HZ (we don't have that): */
1319 nvsite = gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, FALSE);
1321 /* then construct CZ from the 2nd triangle */
1322 /* vsite3 construction: r_d = r_i + a r_ij + b r_ik */
1323 a = b = 0.5 * bond_co / (bond_co - bond_cc * std::cos(ANGLE_6RING));
1324 add_vsite3_param(&plist[F_VSITE3], ats[atCZ], ats[atOH], ats[atCE1], ats[atCE2], a, b);
1325 at->atom[ats[atCZ]].m = at->atom[ats[atCZ]].mB = 0;
1327 /* constraints between CE1, CE2 and OH */
1328 dCGCE = std::sqrt(cosrule(bond_cc, bond_cc, ANGLE_6RING));
1329 dCEOH = std::sqrt(cosrule(bond_cc, bond_co, ANGLE_6RING));
1330 my_add_param(&(plist[F_CONSTRNC]), ats[atCE1], ats[atOH], dCEOH);
1331 my_add_param(&(plist[F_CONSTRNC]), ats[atCE2], ats[atOH], dCEOH);
1333 /* We also want to constrain the angle C-O-H, but since CZ is constructed
1334 * we need to introduce a constraint to CG.
1335 * CG is much further away, so that will lead to instabilities in LINCS
1336 * when we constrain both CG-HH and OH-HH distances. Instead of requiring
1337 * the use of lincs_order=8 we introduce a dummy mass three times further
1338 * away from OH than HH. The mass is accordingly a third, with the remaining
1339 * 2/3 moved to OH. This shouldn't cause any problems since the forces will
1340 * apply to the HH constructed atom and not directly on the virtual mass.
1343 vdist = 2.0 * bond_oh;
1344 mM = at->atom[ats[atHH]].m / 2.0;
1345 at->atom[ats[atOH]].m += mM; /* add 1/2 of original H mass */
1346 at->atom[ats[atOH]].mB += mM; /* add 1/2 of original H mass */
1347 at->atom[ats[atHH]].m = at->atom[ats[atHH]].mB = 0;
1349 /* get dummy mass type */
1350 tpM = vsite_nm2type("MW", atype);
1351 /* make space for 1 mass: shift HH only */
1356 fprintf(stderr, "Inserting 1 dummy mass at %d\n", (*o2n)[i0] + 1);
1359 for (j = i0; j < at->nr; j++)
1361 (*o2n)[j] = j + *nadd;
1363 newx->resize(at->nr + *nadd);
1364 srenew(*newatom, at->nr + *nadd);
1365 srenew(*newatomname, at->nr + *nadd);
1366 srenew(*newvsite_type, at->nr + *nadd);
1367 srenew(*newcgnr, at->nr + *nadd);
1368 (*newatomname)[at->nr + *nadd - 1] = nullptr;
1370 /* Calc the dummy mass initial position */
1371 rvec_sub(x[ats[atHH]], x[ats[atOH]], r1);
1373 rvec_add(r1, x[ats[atHH]], (*newx)[atM]);
1375 strcpy(name, "MW1");
1376 (*newatomname)[atM] = put_symtab(symtab, name);
1377 (*newatom)[atM].m = (*newatom)[atM].mB = mM;
1378 (*newatom)[atM].q = (*newatom)[atM].qB = 0.0;
1379 (*newatom)[atM].type = (*newatom)[atM].typeB = tpM;
1380 (*newatom)[atM].ptype = ParticleType::Atom;
1381 (*newatom)[atM].resind = at->atom[i0].resind;
1382 (*newatom)[atM].elem[0] = 'M';
1383 (*newatom)[atM].elem[1] = '\0';
1384 (*newvsite_type)[atM] = NOTSET;
1385 (*newcgnr)[atM] = (*cgnr)[i0];
1386 /* renumber cgnr: */
1387 for (i = i0; i < at->nr; i++)
1392 (*vsite_type)[ats[atHH]] = F_VSITE2;
1394 /* assume we also want the COH angle constrained: */
1395 tmp1 = bond_cc * std::cos(0.5 * ANGLE_6RING) + dCGCE * std::sin(ANGLE_6RING * 0.5) + bond_co;
1396 dCGM = std::sqrt(cosrule(tmp1, vdist, angle_coh));
1397 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], add_shift + atM, dCGM);
1398 my_add_param(&(plist[F_CONSTRNC]), ats[atOH], add_shift + atM, vdist);
1400 add_vsite2_param(&plist[F_VSITE2], ats[atHH], ats[atOH], add_shift + atM, 1.0 / 2.0);
1404 static int gen_vsites_his(t_atoms* at,
1406 gmx::ArrayRef<InteractionsOfType> plist,
1409 gmx::ArrayRef<const VirtualSiteTopology> vsitetop)
1412 real a, b, alpha, dCGCE1, dCGNE2;
1413 real sinalpha, cosalpha;
1414 real xcom, ycom, mtot;
1415 real mG, mrest, mCE1, mNE2;
1416 real b_CG_ND1, b_ND1_CE1, b_CE1_NE2, b_CG_CD2, b_CD2_NE2;
1417 real b_ND1_HD1, b_NE2_HE2, b_CE1_HE1, b_CD2_HD2;
1418 real a_CG_ND1_CE1, a_CG_CD2_NE2, a_ND1_CE1_NE2, a_CE1_NE2_CD2;
1419 real a_NE2_CE1_HE1, a_NE2_CD2_HD2, a_CE1_ND1_HD1, a_CE1_NE2_HE2;
1422 /* these MUST correspond to the atnms array in do_vsite_aromatics! */
1436 real x[atNR], y[atNR];
1438 /* CG, CE1 and NE2 stay, each gets part of the total mass,
1439 rest gets virtualized */
1440 /* check number of atoms, 3 hydrogens may be missing: */
1441 /* assert( nrfound >= atNR-3 || nrfound <= atNR );
1442 * Don't understand the above logic. Shouldn't it be && rather than || ???
1444 if ((nrfound < atNR - 3) || (nrfound > atNR))
1446 gmx_incons("Generating vsites for HIS");
1449 /* avoid warnings about uninitialized variables */
1450 b_ND1_HD1 = b_NE2_HE2 = b_CE1_HE1 = b_CD2_HD2 = a_NE2_CE1_HE1 = a_NE2_CD2_HD2 = a_CE1_ND1_HD1 =
1453 if (ats[atHD1] != NOTSET)
1455 if (ats[atHE2] != NOTSET)
1457 sprintf(resname, "HISH");
1461 sprintf(resname, "HISA");
1466 sprintf(resname, "HISB");
1469 /* Get geometry from database */
1470 b_CG_ND1 = get_ddb_bond(vsitetop, resname, "CG", "ND1");
1471 b_ND1_CE1 = get_ddb_bond(vsitetop, resname, "ND1", "CE1");
1472 b_CE1_NE2 = get_ddb_bond(vsitetop, resname, "CE1", "NE2");
1473 b_CG_CD2 = get_ddb_bond(vsitetop, resname, "CG", "CD2");
1474 b_CD2_NE2 = get_ddb_bond(vsitetop, resname, "CD2", "NE2");
1475 a_CG_ND1_CE1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CG", "ND1", "CE1");
1476 a_CG_CD2_NE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CG", "CD2", "NE2");
1477 a_ND1_CE1_NE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "ND1", "CE1", "NE2");
1478 a_CE1_NE2_CD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "NE2", "CD2");
1480 if (ats[atHD1] != NOTSET)
1482 b_ND1_HD1 = get_ddb_bond(vsitetop, resname, "ND1", "HD1");
1483 a_CE1_ND1_HD1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "ND1", "HD1");
1485 if (ats[atHE2] != NOTSET)
1487 b_NE2_HE2 = get_ddb_bond(vsitetop, resname, "NE2", "HE2");
1488 a_CE1_NE2_HE2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "CE1", "NE2", "HE2");
1490 if (ats[atHD2] != NOTSET)
1492 b_CD2_HD2 = get_ddb_bond(vsitetop, resname, "CD2", "HD2");
1493 a_NE2_CD2_HD2 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "NE2", "CD2", "HD2");
1495 if (ats[atHE1] != NOTSET)
1497 b_CE1_HE1 = get_ddb_bond(vsitetop, resname, "CE1", "HE1");
1498 a_NE2_CE1_HE1 = gmx::c_deg2Rad * get_ddb_angle(vsitetop, resname, "NE2", "CE1", "HE1");
1501 /* constraints between CG, CE1 and NE1 */
1502 dCGCE1 = std::sqrt(cosrule(b_CG_ND1, b_ND1_CE1, a_CG_ND1_CE1));
1503 dCGNE2 = std::sqrt(cosrule(b_CG_CD2, b_CD2_NE2, a_CG_CD2_NE2));
1505 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atCE1], dCGCE1);
1506 my_add_param(&(plist[F_CONSTRNC]), ats[atCG], ats[atNE2], dCGNE2);
1507 /* we already have a constraint CE1-NE2, so we don't add it again */
1509 /* calculate the positions in a local frame of reference.
1510 * The x-axis is the line from CG that makes a right angle
1511 * with the bond CE1-NE2, and the y-axis the bond CE1-NE2.
1513 /* First calculate the x-axis intersection with y-axis (=yCE1).
1514 * Get cos(angle CG-CE1-NE2) :
1516 cosalpha = acosrule(dCGNE2, dCGCE1, b_CE1_NE2);
1518 y[atCE1] = cosalpha * dCGCE1;
1520 y[atNE2] = y[atCE1] - b_CE1_NE2;
1521 sinalpha = std::sqrt(1 - cosalpha * cosalpha);
1522 x[atCG] = -sinalpha * dCGCE1;
1524 x[atHE1] = x[atHE2] = x[atHD1] = x[atHD2] = 0;
1525 y[atHE1] = y[atHE2] = y[atHD1] = y[atHD2] = 0;
1527 /* calculate ND1 and CD2 positions from CE1 and NE2 */
1529 x[atND1] = -b_ND1_CE1 * std::sin(a_ND1_CE1_NE2);
1530 y[atND1] = y[atCE1] - b_ND1_CE1 * std::cos(a_ND1_CE1_NE2);
1532 x[atCD2] = -b_CD2_NE2 * std::sin(a_CE1_NE2_CD2);
1533 y[atCD2] = y[atNE2] + b_CD2_NE2 * std::cos(a_CE1_NE2_CD2);
1535 /* And finally the hydrogen positions */
1536 if (ats[atHE1] != NOTSET)
1538 x[atHE1] = x[atCE1] + b_CE1_HE1 * std::sin(a_NE2_CE1_HE1);
1539 y[atHE1] = y[atCE1] - b_CE1_HE1 * std::cos(a_NE2_CE1_HE1);
1541 /* HD2 - first get (ccw) angle from (positive) y-axis */
1542 if (ats[atHD2] != NOTSET)
1544 alpha = a_CE1_NE2_CD2 + M_PI - a_NE2_CD2_HD2;
1545 x[atHD2] = x[atCD2] - b_CD2_HD2 * std::sin(alpha);
1546 y[atHD2] = y[atCD2] + b_CD2_HD2 * std::cos(alpha);
1548 if (ats[atHD1] != NOTSET)
1550 /* HD1 - first get (cw) angle from (positive) y-axis */
1551 alpha = a_ND1_CE1_NE2 + M_PI - a_CE1_ND1_HD1;
1552 x[atHD1] = x[atND1] - b_ND1_HD1 * std::sin(alpha);
1553 y[atHD1] = y[atND1] - b_ND1_HD1 * std::cos(alpha);
1555 if (ats[atHE2] != NOTSET)
1557 x[atHE2] = x[atNE2] + b_NE2_HE2 * std::sin(a_CE1_NE2_HE2);
1558 y[atHE2] = y[atNE2] + b_NE2_HE2 * std::cos(a_CE1_NE2_HE2);
1560 /* Have all coordinates now */
1562 /* calc center-of-mass; keep atoms CG, CE1, NE2 and
1563 * set the rest to vsite3
1565 mtot = xcom = ycom = 0;
1567 for (i = 0; i < atNR; i++)
1569 if (ats[i] != NOTSET)
1571 mtot += at->atom[ats[i]].m;
1572 xcom += x[i] * at->atom[ats[i]].m;
1573 ycom += y[i] * at->atom[ats[i]].m;
1574 if (i != atCG && i != atCE1 && i != atNE2)
1576 at->atom[ats[i]].m = at->atom[ats[i]].mB = 0;
1577 (*vsite_type)[ats[i]] = F_VSITE3;
1582 if (nvsite + 3 != nrfound)
1584 gmx_incons("Generating vsites for HIS");
1590 /* distribute mass so that com stays the same */
1591 mG = xcom * mtot / x[atCG];
1593 mCE1 = (ycom - y[atNE2]) * mrest / (y[atCE1] - y[atNE2]);
1594 mNE2 = mrest - mCE1;
1596 at->atom[ats[atCG]].m = at->atom[ats[atCG]].mB = mG;
1597 at->atom[ats[atCE1]].m = at->atom[ats[atCE1]].mB = mCE1;
1598 at->atom[ats[atNE2]].m = at->atom[ats[atNE2]].mB = mNE2;
1601 if (ats[atHE1] != NOTSET)
1604 x[atHE1], y[atHE1], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1605 add_vsite3_param(&plist[F_VSITE3], ats[atHE1], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1608 if (ats[atHE2] != NOTSET)
1611 x[atHE2], y[atHE2], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1612 add_vsite3_param(&plist[F_VSITE3], ats[atHE2], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1617 x[atND1], y[atND1], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1618 add_vsite3_param(&plist[F_VSITE3], ats[atND1], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1622 x[atCD2], y[atCD2], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1623 add_vsite3_param(&plist[F_VSITE3], ats[atCD2], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1626 if (ats[atHD1] != NOTSET)
1629 x[atHD1], y[atHD1], x[atNE2], y[atNE2], x[atCE1], y[atCE1], x[atCG], y[atCG], &a, &b);
1630 add_vsite3_param(&plist[F_VSITE3], ats[atHD1], ats[atNE2], ats[atCE1], ats[atCG], a, b);
1633 if (ats[atHD2] != NOTSET)
1636 x[atHD2], y[atHD2], x[atCE1], y[atCE1], x[atNE2], y[atNE2], x[atCG], y[atCG], &a, &b);
1637 add_vsite3_param(&plist[F_VSITE3], ats[atHD2], ats[atCE1], ats[atNE2], ats[atCG], a, b);
1642 static bool is_vsite(int vsite_type)
1644 if (vsite_type == NOTSET)
1648 switch (abs(vsite_type))
1655 case F_VSITE4FDN: return TRUE;
1656 default: return FALSE;
1660 static const char atomnamesuffix[] = "1234";
1662 void do_vsites(gmx::ArrayRef<const PreprocessResidue> rtpFFDB,
1663 PreprocessingAtomTypes* atype,
1666 std::vector<gmx::RVec>* x,
1667 gmx::ArrayRef<InteractionsOfType> plist,
1671 bool bVsiteAromatics,
1674 #define MAXATOMSPERRESIDUE 16
1675 int k, m, i0, ni0, whatres, add_shift, nvsite, nadd;
1677 int nrfound = 0, needed, nrbonds, nrHatoms, Heavy, nrheavies, tpM, tpHeavy;
1678 int Hatoms[4], heavies[4];
1679 bool bWARNING, bAddVsiteParam, bFirstWater;
1681 real mHtot, mtot, fact, fact2;
1682 rvec rpar, rperp, temp;
1683 char tpname[32], nexttpname[32];
1684 int * o2n, *newvsite_type, *newcgnr, ats[MAXATOMSPERRESIDUE];
1686 char*** newatomname;
1688 bool isN, planarN, bFound;
1690 /* if bVsiteAromatics=TRUE do_vsites will specifically convert atoms in
1691 PHE, TRP, TYR and HIS to a construction of virtual sites */
1700 const char* resnms[resNR] = { "PHE", "TRP", "TYR", "HIS" };
1701 /* Amber03 alternative names for termini */
1702 const char* resnmsN[resNR] = { "NPHE", "NTRP", "NTYR", "NHIS" };
1703 const char* resnmsC[resNR] = { "CPHE", "CTRP", "CTYR", "CHIS" };
1704 /* HIS can be known as HISH, HIS1, HISA, HID, HIE, HIP, etc. too */
1705 bool bPartial[resNR] = { FALSE, FALSE, FALSE, TRUE };
1706 /* the atnms for every residue MUST correspond to the enums in the
1707 gen_vsites_* (one for each residue) routines! */
1708 /* also the atom names in atnms MUST be in the same order as in the .rtp! */
1709 const char* atnms[resNR][MAXATOMSPERRESIDUE + 1] = { { "CG", /* PHE */
1764 printf("Searching for atoms to make virtual sites ...\n");
1765 fprintf(debug, "# # # VSITES # # #\n");
1768 std::vector<std::string> db = fflib_search_file_end(ffdir, ".vsd", FALSE);
1770 /* Container of CH3/NH3/NH2 configuration entries.
1771 * See comments in read_vsite_database. It isnt beautiful,
1772 * but it had to be fixed, and I dont even want to try to
1773 * maintain this part of the code...
1775 std::vector<VirtualSiteConfiguration> vsiteconflist;
1777 // TODO those have been deprecated and should be removed completely.
1778 /* Container of geometry (bond/angle) entries for
1779 * residues like PHE, TRP, TYR, HIS, etc., where we need
1780 * to know the geometry to construct vsite aromatics.
1781 * Note that equilibrium geometry isnt necessarily the same
1782 * as the individual bond and angle values given in the
1783 * force field (rings can be strained).
1785 std::vector<VirtualSiteTopology> vsitetop;
1786 for (const auto& filename : db)
1788 read_vsite_database(filename.c_str(), &vsiteconflist, &vsitetop);
1794 /* we need a marker for which atoms should *not* be renumbered afterwards */
1795 add_shift = 10 * at->nr;
1796 /* make arrays where masses can be inserted into */
1797 std::vector<gmx::RVec> newx(at->nr);
1798 snew(newatom, at->nr);
1799 snew(newatomname, at->nr);
1800 snew(newvsite_type, at->nr);
1801 snew(newcgnr, at->nr);
1802 /* make index array to tell where the atoms go to when masses are inserted */
1804 for (int i = 0; i < at->nr; i++)
1808 /* make index to tell which residues were already processed */
1809 std::vector<bool> bResProcessed(at->nres);
1813 /* generate vsite constructions */
1814 /* loop over all atoms */
1816 for (int i = 0; (i < at->nr); i++)
1818 if (at->atom[i].resind != resind)
1820 resind = at->atom[i].resind;
1822 const char* resnm = *(at->resinfo[resind].name);
1823 /* first check for aromatics to virtualize */
1824 /* don't waste our effort on DNA, water etc. */
1825 /* Only do the vsite aromatic stuff when we reach the
1826 * CA atom, since there might be an X2/X3 group on the
1827 * N-terminus that must be treated first.
1829 if (bVsiteAromatics && (strcmp(*(at->atomname[i]), "CA") == 0) && !bResProcessed[resind]
1830 && rt.namedResidueHasType(*(at->resinfo[resind].name), "Protein"))
1832 /* mark this residue */
1833 bResProcessed[resind] = TRUE;
1834 /* find out if this residue needs converting */
1836 for (int j = 0; j < resNR && whatres == NOTSET; j++)
1839 cmplength = bPartial[j] ? strlen(resnm) - 1 : strlen(resnm);
1841 bFound = ((gmx::equalCaseInsensitive(resnm, resnms[j], cmplength))
1842 || (gmx::equalCaseInsensitive(resnm, resnmsN[j], cmplength))
1843 || (gmx::equalCaseInsensitive(resnm, resnmsC[j], cmplength)));
1848 /* get atoms we will be needing for the conversion */
1850 for (k = 0; atnms[j][k]; k++)
1853 for (m = i; m < at->nr && at->atom[m].resind == resind && ats[k] == NOTSET; m++)
1855 if (gmx_strcasecmp(*(at->atomname[m]), atnms[j][k]) == 0)
1863 /* now k is number of atom names in atnms[j] */
1872 if (nrfound < needed)
1875 "not enough atoms found (%d, need %d) in "
1876 "residue %s %d while\n "
1877 "generating aromatics virtual site construction",
1881 at->resinfo[resind].nr);
1883 /* Advance overall atom counter */
1887 /* the enums for every residue MUST correspond to atnms[residue] */
1893 fprintf(stderr, "PHE at %d\n", o2n[ats[0]] + 1);
1895 nvsite += gen_vsites_phe(at, vsite_type, plist, nrfound, ats, vsitetop);
1900 fprintf(stderr, "TRP at %d\n", o2n[ats[0]] + 1);
1902 nvsite += gen_vsites_trp(atype,
1924 fprintf(stderr, "TYR at %d\n", o2n[ats[0]] + 1);
1926 nvsite += gen_vsites_tyr(atype,
1948 fprintf(stderr, "HIS at %d\n", o2n[ats[0]] + 1);
1950 nvsite += gen_vsites_his(at, vsite_type, plist, nrfound, ats, vsitetop);
1953 /* this means this residue won't be processed */
1955 default: gmx_fatal(FARGS, "DEATH HORROR in do_vsites (%s:%d)", __FILE__, __LINE__);
1956 } /* switch whatres */
1957 /* skip back to beginning of residue */
1958 while (i > 0 && at->atom[i - 1].resind == resind)
1962 } /* if bVsiteAromatics & is protein */
1964 /* now process the rest of the hydrogens */
1965 /* only process hydrogen atoms which are not already set */
1966 if (((*vsite_type)[i] == NOTSET) && is_hydrogen(*(at->atomname[i])))
1968 /* find heavy atom, count #bonds from it and #H atoms bound to it
1969 and return H atom numbers (Hatoms) and heavy atom numbers (heavies) */
1970 count_bonds(i, &plist[F_BONDS], at->atomname, &nrbonds, &nrHatoms, Hatoms, &Heavy, &nrheavies, heavies);
1971 /* get Heavy atom type */
1972 tpHeavy = get_atype(Heavy, at, rtpFFDB, &rt);
1973 strcpy(tpname, *atype->atomNameFromAtomType(tpHeavy));
1976 bAddVsiteParam = TRUE;
1977 /* nested if's which check nrHatoms, nrbonds and atomname */
1982 case 2: /* -O-H */ (*vsite_type)[i] = F_BONDS; break;
1983 case 3: /* =CH-, -NH- or =NH+- */ (*vsite_type)[i] = F_VSITE3FD; break;
1984 case 4: /* --CH- (tert) */
1985 /* The old type 4FD had stability issues, so
1986 * all new constructs should use 4FDN
1988 (*vsite_type)[i] = F_VSITE4FDN;
1990 /* Check parity of heavy atoms from coordinates */
1995 rvec_sub((*x)[aj], (*x)[ai], tmpmat[0]);
1996 rvec_sub((*x)[ak], (*x)[ai], tmpmat[1]);
1997 rvec_sub((*x)[al], (*x)[ai], tmpmat[2]);
1999 if (det(tmpmat) > 0)
2007 default: /* nrbonds != 2, 3 or 4 */ bWARNING = TRUE;
2010 else if ((nrHatoms == 2) && (nrbonds == 2) && (at->atom[Heavy].atomnumber == 8))
2012 bAddVsiteParam = FALSE; /* this is water: skip these hydrogens */
2015 bFirstWater = FALSE;
2018 fprintf(debug, "Not converting hydrogens in water to virtual sites\n");
2022 else if ((nrHatoms == 2) && (nrbonds == 4))
2024 /* -CH2- , -NH2+- */
2025 (*vsite_type)[Hatoms[0]] = F_VSITE3OUT;
2026 (*vsite_type)[Hatoms[1]] = -F_VSITE3OUT;
2030 /* 2 or 3 hydrogen atom, with 3 or 4 bonds in total to the heavy atom.
2031 * If it is a nitrogen, first check if it is planar.
2033 isN = planarN = FALSE;
2034 if ((nrHatoms == 2) && ((*at->atomname[Heavy])[0] == 'N'))
2037 int j = nitrogen_is_planar(vsiteconflist, tpname);
2040 gmx_fatal(FARGS, "No vsite database NH2 entry for type %s\n", tpname);
2044 if ((nrHatoms == 2) && (nrbonds == 3) && (!isN || planarN))
2046 /* =CH2 or, if it is a nitrogen NH2, it is a planar one */
2047 (*vsite_type)[Hatoms[0]] = F_VSITE3FAD;
2048 (*vsite_type)[Hatoms[1]] = -F_VSITE3FAD;
2050 else if (((nrHatoms == 2) && (nrbonds == 3) && (isN && !planarN))
2051 || ((nrHatoms == 3) && (nrbonds == 4)))
2053 /* CH3, NH3 or non-planar NH2 group */
2054 int Hat_vsite_type[3] = { F_VSITE3, F_VSITE3OUT, F_VSITE3OUT };
2055 bool Hat_SwapParity[3] = { FALSE, TRUE, FALSE };
2059 fprintf(stderr, "-XH3 or nonplanar NH2 group at %d\n", i + 1);
2061 bAddVsiteParam = FALSE; /* we'll do this ourselves! */
2062 /* -NH2 (umbrella), -NH3+ or -CH3 */
2063 (*vsite_type)[Heavy] = F_VSITE3;
2064 for (int j = 0; j < nrHatoms; j++)
2066 (*vsite_type)[Hatoms[j]] = Hat_vsite_type[j];
2068 /* get dummy mass type from first char of heavy atom type (N or C) */
2071 *atype->atomNameFromAtomType(get_atype(heavies[0], at, rtpFFDB, &rt)));
2072 std::string ch = get_dummymass_name(vsiteconflist, tpname, nexttpname);
2080 "Can't find dummy mass for type %s bonded to type %s in the "
2081 "virtual site database (.vsd files). Add it to the database!\n",
2088 "A dummy mass for type %s bonded to type %s is required, but "
2089 "no virtual site database (.vsd) files where found.\n",
2099 tpM = vsite_nm2type(name.c_str(), atype);
2100 /* make space for 2 masses: shift all atoms starting with 'Heavy' */
2106 fprintf(stderr, "Inserting %d dummy masses at %d\n", NMASS, o2n[i0] + 1);
2109 for (int j = i0; j < at->nr; j++)
2114 newx.resize(at->nr + nadd);
2115 srenew(newatom, at->nr + nadd);
2116 srenew(newatomname, at->nr + nadd);
2117 srenew(newvsite_type, at->nr + nadd);
2118 srenew(newcgnr, at->nr + nadd);
2120 for (int j = 0; j < NMASS; j++)
2122 newatomname[at->nr + nadd - 1 - j] = nullptr;
2125 /* calculate starting position for the masses */
2127 /* get atom masses, and set Heavy and Hatoms mass to zero */
2128 for (int j = 0; j < nrHatoms; j++)
2130 mHtot += get_amass(Hatoms[j], at, rtpFFDB, &rt);
2131 at->atom[Hatoms[j]].m = at->atom[Hatoms[j]].mB = 0;
2133 mtot = mHtot + get_amass(Heavy, at, rtpFFDB, &rt);
2134 at->atom[Heavy].m = at->atom[Heavy].mB = 0;
2139 fact2 = mHtot / mtot;
2140 fact = std::sqrt(fact2);
2141 /* generate vectors parallel and perpendicular to rotational axis:
2142 * rpar = Heavy -> Hcom
2143 * rperp = Hcom -> H1 */
2145 for (int j = 0; j < nrHatoms; j++)
2147 rvec_inc(rpar, (*x)[Hatoms[j]]);
2149 svmul(1.0 / nrHatoms, rpar, rpar); /* rpar = ( H1+H2+H3 ) / 3 */
2150 rvec_dec(rpar, (*x)[Heavy]); /* - Heavy */
2151 rvec_sub((*x)[Hatoms[0]], (*x)[Heavy], rperp);
2152 rvec_dec(rperp, rpar); /* rperp = H1 - Heavy - rpar */
2153 /* calc mass positions */
2154 svmul(fact2, rpar, temp);
2155 for (int j = 0; (j < NMASS); j++) /* xM = xN + fact2 * rpar +/- fact * rperp */
2157 rvec_add((*x)[Heavy], temp, newx[ni0 + j]);
2159 svmul(fact, rperp, temp);
2160 rvec_inc(newx[ni0], temp);
2161 rvec_dec(newx[ni0 + 1], temp);
2162 /* set atom parameters for the masses */
2163 for (int j = 0; (j < NMASS); j++)
2165 /* make name: "M??#" or "M?#" (? is atomname, # is number) */
2168 for (k = 0; (*at->atomname[Heavy])[k] && (k < NMASS); k++)
2170 name[k + 1] = (*at->atomname[Heavy])[k];
2172 name[k + 1] = atomnamesuffix[j];
2174 newatomname[ni0 + j] = put_symtab(symtab, name.c_str());
2175 newatom[ni0 + j].m = newatom[ni0 + j].mB = mtot / NMASS;
2176 newatom[ni0 + j].q = newatom[ni0 + j].qB = 0.0;
2177 newatom[ni0 + j].type = newatom[ni0 + j].typeB = tpM;
2178 newatom[ni0 + j].ptype = ParticleType::Atom;
2179 newatom[ni0 + j].resind = at->atom[i0].resind;
2180 newatom[ni0 + j].elem[0] = 'M';
2181 newatom[ni0 + j].elem[1] = '\0';
2182 newvsite_type[ni0 + j] = NOTSET;
2183 newcgnr[ni0 + j] = (*cgnr)[i0];
2185 /* add constraints between dummy masses and to heavies[0] */
2186 /* 'add_shift' says which atoms won't be renumbered afterwards */
2187 my_add_param(&(plist[F_CONSTRNC]), heavies[0], add_shift + ni0, NOTSET);
2188 my_add_param(&(plist[F_CONSTRNC]), heavies[0], add_shift + ni0 + 1, NOTSET);
2189 my_add_param(&(plist[F_CONSTRNC]), add_shift + ni0, add_shift + ni0 + 1, NOTSET);
2191 /* generate Heavy, H1, H2 and H3 from M1, M2 and heavies[0] */
2192 /* note that vsite_type cannot be NOTSET, because we just set it */
2193 add_vsite3_atoms(&plist[(*vsite_type)[Heavy]],
2197 add_shift + ni0 + 1,
2199 for (int j = 0; j < nrHatoms; j++)
2201 add_vsite3_atoms(&plist[(*vsite_type)[Hatoms[j]]],
2205 add_shift + ni0 + 1,
2218 "Cannot convert atom %d %s (bound to a heavy atom "
2220 " %d bonds and %d bound hydrogens atoms) to virtual site\n",
2229 /* add vsite parameters to topology,
2230 also get rid of negative vsite_types */
2231 add_vsites(plist, (*vsite_type), Heavy, nrHatoms, Hatoms, nrheavies, heavies);
2232 /* transfer mass of virtual site to Heavy atom */
2233 for (int j = 0; j < nrHatoms; j++)
2235 if (is_vsite((*vsite_type)[Hatoms[j]]))
2237 at->atom[Heavy].m += at->atom[Hatoms[j]].m;
2238 at->atom[Heavy].mB = at->atom[Heavy].m;
2239 at->atom[Hatoms[j]].m = at->atom[Hatoms[j]].mB = 0;
2246 fprintf(debug, "atom %d: ", o2n[i] + 1);
2247 print_bonds(debug, o2n, nrHatoms, Hatoms, Heavy, nrheavies, heavies);
2249 } /* if vsite NOTSET & is hydrogen */
2251 } /* for i < at->nr */
2255 fprintf(debug, "Before inserting new atoms:\n");
2256 for (int i = 0; i < at->nr; i++)
2259 "%4d %4d %4s %4d %4s %6d %-10s\n",
2262 at->atomname[i] ? *(at->atomname[i]) : "(NULL)",
2263 at->resinfo[at->atom[i].resind].nr,
2264 at->resinfo[at->atom[i].resind].name ? *(at->resinfo[at->atom[i].resind].name) : "(NULL)",
2266 ((*vsite_type)[i] == NOTSET) ? "NOTSET" : interaction_function[(*vsite_type)[i]].name);
2268 fprintf(debug, "new atoms to be inserted:\n");
2269 for (int i = 0; i < at->nr + nadd; i++)
2274 "%4d %4s %4d %6d %-10s\n",
2276 newatomname[i] ? *(newatomname[i]) : "(NULL)",
2279 (newvsite_type[i] == NOTSET) ? "NOTSET"
2280 : interaction_function[newvsite_type[i]].name);
2285 /* add all original atoms to the new arrays, using o2n index array */
2286 for (int i = 0; i < at->nr; i++)
2288 newatomname[o2n[i]] = at->atomname[i];
2289 newatom[o2n[i]] = at->atom[i];
2290 newvsite_type[o2n[i]] = (*vsite_type)[i];
2291 newcgnr[o2n[i]] = (*cgnr)[i];
2292 copy_rvec((*x)[i], newx[o2n[i]]);
2294 /* throw away old atoms */
2296 sfree(at->atomname);
2299 /* put in the new ones */
2302 at->atomname = newatomname;
2303 *vsite_type = newvsite_type;
2306 if (at->nr > add_shift)
2309 "Added impossible amount of dummy masses "
2310 "(%d on a total of %d atoms)\n",
2317 fprintf(debug, "After inserting new atoms:\n");
2318 for (int i = 0; i < at->nr; i++)
2321 "%4d %4s %4d %4s %6d %-10s\n",
2323 at->atomname[i] ? *(at->atomname[i]) : "(NULL)",
2324 at->resinfo[at->atom[i].resind].nr,
2325 at->resinfo[at->atom[i].resind].name ? *(at->resinfo[at->atom[i].resind].name) : "(NULL)",
2327 ((*vsite_type)[i] == NOTSET) ? "NOTSET" : interaction_function[(*vsite_type)[i]].name);
2331 /* now renumber all the interactions because of the added atoms */
2332 for (int ftype = 0; ftype < F_NRE; ftype++)
2334 InteractionsOfType* params = &(plist[ftype]);
2337 fprintf(debug, "Renumbering %zu %s\n", params->size(), interaction_function[ftype].longname);
2339 /* Horrible hacks needed here to get this to work */
2340 for (auto parm = params->interactionTypes.begin(); parm != params->interactionTypes.end(); parm++)
2342 gmx::ArrayRef<const int> atomNumbers(parm->atoms());
2343 std::vector<int> newAtomNumber;
2344 for (int j = 0; j < NRAL(ftype); j++)
2346 if (atomNumbers[j] >= add_shift)
2350 fprintf(debug, " [%d -> %d]", atomNumbers[j], atomNumbers[j] - add_shift);
2352 newAtomNumber.emplace_back(atomNumbers[j] - add_shift);
2358 fprintf(debug, " [%d -> %d]", atomNumbers[j], o2n[atomNumbers[j]]);
2360 newAtomNumber.emplace_back(o2n[atomNumbers[j]]);
2363 *parm = InteractionOfType(newAtomNumber, parm->forceParam(), parm->interactionTypeName());
2366 fprintf(debug, "\n");
2370 /* sort constraint parameters */
2371 InteractionsOfType* params = &(plist[F_CONSTRNC]);
2372 for (auto& type : params->interactionTypes)
2380 /* tell the user what we did */
2381 fprintf(stderr, "Marked %d virtual sites\n", nvsite);
2382 fprintf(stderr, "Added %d dummy masses\n", nadd);
2383 fprintf(stderr, "Added %zu new constraints\n", plist[F_CONSTRNC].size());
2386 void do_h_mass(InteractionsOfType* psb, int vsite_type[], t_atoms* at, real mHmult, bool bDeuterate)
2388 /* loop over all atoms */
2389 for (int i = 0; i < at->nr; i++)
2391 /* adjust masses if i is hydrogen and not a virtual site */
2392 if (!is_vsite(vsite_type[i]) && is_hydrogen(*(at->atomname[i])))
2394 /* find bonded heavy atom */
2396 for (auto parm = psb->interactionTypes.begin();
2397 (parm != psb->interactionTypes.end()) && (a == NOTSET);
2400 /* if other atom is not a virtual site, it is the one we want */
2401 if ((parm->ai() == i) && !is_vsite(vsite_type[parm->aj()]))
2405 else if ((parm->aj() == i) && !is_vsite(vsite_type[parm->ai()]))
2412 gmx_fatal(FARGS, "Unbound hydrogen atom (%d) found while adjusting mass", i + 1);
2415 /* adjust mass of i (hydrogen) with mHmult
2416 and correct mass of a (bonded atom) with same amount */
2419 at->atom[a].m -= (mHmult - 1.0) * at->atom[i].m;
2420 at->atom[a].mB -= (mHmult - 1.0) * at->atom[i].m;
2422 at->atom[i].m *= mHmult;
2423 at->atom[i].mB *= mHmult;