[bcf653] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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[bcf653] | 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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[129204] | 8 | /** \file Bond.cpp
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[14de469] | 9 | *
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| 10 | * Function implementations for the classes BondLeaf, BondTree and bond.
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| 11 | *
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| 12 | */
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| 13 |
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[bf3817] | 14 | // include config.h
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| 15 | #ifdef HAVE_CONFIG_H
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| 16 | #include <config.h>
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| 17 | #endif
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| 18 |
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[ad011c] | 19 | #include "CodePatterns/MemDebug.hpp"
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[112b09] | 20 |
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[ad011c] | 21 | #include "CodePatterns/Log.hpp"
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| 22 | #include "CodePatterns/Verbose.hpp"
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[6f0841] | 23 | #include "Atom/atom.hpp"
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[129204] | 24 | #include "Bond/bond.hpp"
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[3bdb6d] | 25 | #include "Element/element.hpp"
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[f66195] | 26 |
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[14de469] | 27 |
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| 28 | /***************************************** Functions for class bond ********************************/
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| 29 |
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| 30 | /** Empty Constructor for class bond.
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| 31 | */
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[97b825] | 32 | bond::bond() :
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| 33 | leftatom(NULL),
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| 34 | rightatom(NULL),
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| 35 | HydrogenBond(0),
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[efe516] | 36 | BondDegree(0)
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[97b825] | 37 | {};
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[14de469] | 38 |
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| 39 | /** Constructor for class bond, taking right and left bond partner
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| 40 | * \param *left left atom
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| 41 | * \param *right right atom
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| 42 | * \param degree bond degree
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| 43 | * \param number increasing index
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| 44 | */
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[efe516] | 45 | bond::bond(atom *left, atom *right, const int degree) :
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[97b825] | 46 | leftatom(left),
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| 47 | rightatom(right),
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| 48 | HydrogenBond(0),
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[efe516] | 49 | BondDegree(degree)
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[14de469] | 50 | {
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| 51 | if ((left != NULL) && (right != NULL)) {
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[83f176] | 52 | if ((left->getType() != NULL) && (left->getType()->getAtomicNumber() == 1))
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[ce5ac3] | 53 | HydrogenBond++;
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[83f176] | 54 | if ((right->getType() != NULL) && (right->getType()->getAtomicNumber() == 1))
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[ce5ac3] | 55 | HydrogenBond++;
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[14de469] | 56 | }
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| 57 | };
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| 58 |
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| 59 | /** Empty Destructor for class bond.
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| 60 | */
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| 61 | bond::~bond()
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[d557374] | 62 | {
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[1a4d4fe] | 63 | // remove this node from the list structure
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[db7e6d] | 64 | if (leftatom != NULL)
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| 65 | leftatom->removeBond(this);
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[1a4d4fe] | 66 | // there might be self-bonds
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| 67 | if ((leftatom != rightatom) && (rightatom != NULL))
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[db7e6d] | 68 | rightatom->removeBond(this);
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[14de469] | 69 | };
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| 70 |
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[fb73b8] | 71 | ostream & operator << (ostream &ost, const bond &b)
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[14de469] | 72 | {
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[68f03d] | 73 | ost << "[" << b.leftatom->getName() << " <" << b.BondDegree << "(H" << b.HydrogenBond << ")>" << b.rightatom->getName() << "]";
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[14de469] | 74 | return ost;
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| 75 | };
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| 76 |
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| 77 | /** Get the other atom in a bond if one is specified.
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| 78 | * \param *Atom the pointer to the one atom
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| 79 | * \return pointer to the other atom in the bond, NULL if no match (indicates something's wrong with the bond)
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| 80 | */
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[fb73b8] | 81 | atom * bond::GetOtherAtom(const ParticleInfo * const Atom) const
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[14de469] | 82 | {
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| 83 | if(leftatom == Atom)
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| 84 | return rightatom;
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| 85 | if(rightatom == Atom)
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| 86 | return leftatom;
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[47d041] | 87 | ELOG(1, "Bond " << *this << " does not contain atom " << *Atom << "!");
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[14de469] | 88 | return NULL;
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| 89 | };
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| 90 |
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| 91 |
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| 92 | /** Checks if an atom exists in a bond.
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| 93 | * \param *ptr pointer to atom
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| 94 | * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
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| 95 | */
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[db7e6d] | 96 | bool bond::Contains(const ParticleInfo * const ptr) const
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[14de469] | 97 | {
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| 98 | return ((leftatom == ptr) || (rightatom == ptr));
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| 99 | };
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| 100 |
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| 101 | /** Checks if an atom exists in a bond.
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[5309ba] | 102 | * \param Nr index of atom
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[14de469] | 103 | * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
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| 104 | */
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[db7e6d] | 105 | bool bond::Contains(const int number) const
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[14de469] | 106 | {
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[735b1c] | 107 | return ((leftatom->getNr() == number) || (rightatom->getNr() == number));
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[14de469] | 108 | };
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| 109 |
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[b9947d] | 110 | /** Calculates the bond length.
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| 111 | * \return |a - b| with a = bond::leftatom and b = bond::rightatom.
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| 112 | */
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| 113 | double bond::GetDistance() const
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| 114 | {
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[d74077] | 115 | return (leftatom->distance(*rightatom));
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[b9947d] | 116 | };
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| 117 |
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| 118 | /** Calculates the bond length.
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| 119 | * \return |a - b|^2 with a = bond::leftatom and b = bond::rightatom.
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| 120 | */
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| 121 | double bond::GetDistanceSquared() const
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| 122 | {
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[d74077] | 123 | return (leftatom->DistanceSquared(*rightatom));
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[b9947d] | 124 | };
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