[5a5c47] | 1 | /*
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| 2 | * AtomSet.hpp
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| 3 | *
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| 4 | * Created on: Jul 30, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMSET_HPP_
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| 9 | #define ATOMSET_HPP_
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| 10 |
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[56f73b] | 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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[5a5c47] | 17 |
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| 18 | #include <functional>
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[ddc85b] | 19 | #include <numeric>
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[5a5c47] | 20 | #include <algorithm>
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| 21 | #include <boost/foreach.hpp>
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| 22 | #include <limits>
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| 23 |
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| 24 | /**
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| 25 | * A simple mixin to give any STL conforming structure fast Vector abilities
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| 26 | *
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| 27 | * TODO: make this work for maps
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| 28 | */
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| 29 |
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| 30 | #include "atom.hpp"
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| 31 |
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| 32 | // this tests, whether we actually have a Vector
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| 33 | template <class V>
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| 34 | struct is_atom{};
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| 35 |
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| 36 | template <>
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| 37 | struct is_atom<atom*>{
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| 38 | typedef void wrong_type;
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| 39 | };
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| 40 |
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[795c0f] | 41 | template <>
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| 42 | struct is_atom<const atom*>{
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| 43 | typedef void wrong_type;
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| 44 | };
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| 45 |
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[3738f0] | 46 | template <class container_type,
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| 47 | class iterator_type = typename container_type::iterator,
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| 48 | class const_iterator_type = typename container_type::const_iterator>
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| 49 | class AtomSetMixin : public container_type
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[5a5c47] | 50 | {
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| 51 | // when our set carries something besides a atom* this will produce an error
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[3738f0] | 52 | typedef typename is_atom<typename container_type::value_type>::wrong_type check_for_atom;
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[5a5c47] | 53 | public:
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| 54 | // typedefs for STL conforming structure
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[3738f0] | 55 | typedef iterator_type iterator;
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| 56 | typedef const_iterator_type const_iterator;
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[5a5c47] | 57 |
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| 58 | AtomSetMixin() :
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[3738f0] | 59 | container_type()
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[5a5c47] | 60 | {}
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| 61 |
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[3738f0] | 62 | AtomSetMixin(const container_type& src) :
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| 63 | container_type(src)
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[5a5c47] | 64 | {}
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| 65 | virtual ~AtomSetMixin(){}
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| 66 |
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| 67 | /**
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| 68 | * translate all Atoms within this set by a specified amount
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| 69 | */
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[a33ea5] | 70 | void translate(const Vector &translater);
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[5ac690] | 71 | void addVelocityAtStep(const Vector velocity, unsigned int step);
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[a33ea5] | 72 |
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| 73 | template<class Function>
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| 74 | void transformNodes(Function f);
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[cddda7] | 75 | double totalMass() const;
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[5e99bc] | 76 | double totalTemperatureAtStep(unsigned int step) const;
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| 77 | Vector totalMomentumAtStep(unsigned int step) const;
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[a33ea5] | 78 |
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[8009ce] | 79 | size_t getMaxTrajectorySize() const;
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| 80 |
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[a33ea5] | 81 | private:
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| 82 | template<class Function>
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| 83 | struct workOnNodePointer {
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| 84 | workOnNodePointer(Function &_f) : f(_f){}
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| 85 | void operator()(atom *atom){
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[8f4df1] | 86 | atom->setPosition(f(atom->getPosition()));
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[5a5c47] | 87 | }
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[a33ea5] | 88 | Function &f;
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| 89 | };
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[ddc85b] | 90 |
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[cddda7] | 91 | template<class T>
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| 92 | struct valueSum {
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[6625c3] | 93 | valueSum(T (AtomInfo::*_f)() const,T startValue) :
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[cddda7] | 94 | f(_f),
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[5e99bc] | 95 | value(startValue)
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[cddda7] | 96 | {}
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[f01769] | 97 | T operator+(const AtomInfo *atom){
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[cddda7] | 98 | return value + (atom->*f)();
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[ddc85b] | 99 | }
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[5e99bc] | 100 | T operator=(T _value){
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[cddda7] | 101 | value = _value;
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| 102 | return value;
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| 103 | }
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[6625c3] | 104 | T (AtomInfo::*f)() const;
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[cddda7] | 105 | T value;
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| 106 | };
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| 107 |
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[8009ce] | 108 | template<class T>
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| 109 | struct valueMax {
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| 110 | valueMax(T (AtomInfo::*_f)() const,T startValue) :
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| 111 | f(_f),
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| 112 | value(startValue)
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| 113 | {}
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[f01769] | 114 | T operator+(const AtomInfo *atom){
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[8009ce] | 115 | const T temp = (atom->*f)();
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| 116 | return value < temp ? temp : value;
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| 117 | }
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| 118 | T operator=(T _value){
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| 119 | value = _value;
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| 120 | return value;
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| 121 | }
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| 122 | T (AtomInfo::*f)() const;
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| 123 | T value;
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| 124 | };
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| 125 |
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[cddda7] | 126 | template<class T>
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| 127 | struct stepValueSum {
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[6625c3] | 128 | stepValueSum(unsigned int _step, T (AtomInfo::*_f)(unsigned int) const,T startValue) :
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[cddda7] | 129 | step(_step),
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| 130 | f(_f),
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[5e99bc] | 131 | value(startValue)
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[cddda7] | 132 | {}
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[f01769] | 133 | T operator+(const AtomInfo *atom){
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[cddda7] | 134 | return value + (atom->*f)(step);
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| 135 | }
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[5e99bc] | 136 | T operator=(T _value){
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[ddc85b] | 137 | value = _value;
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| 138 | return value;
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| 139 | }
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| 140 | unsigned int step;
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[6625c3] | 141 | T (AtomInfo::*f)(unsigned int) const;
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[cddda7] | 142 | T value;
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[ddc85b] | 143 | };
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[5a5c47] | 144 | };
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| 145 |
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[3738f0] | 146 | template <class container_type,
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| 147 | class iterator_type,
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| 148 | class const_iterator_type>
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| 149 | inline void AtomSetMixin<container_type,iterator_type,const_iterator_type>::translate(const Vector &translater){
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[6625c3] | 150 | BOOST_FOREACH(AtomInfo *atom,*this){
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[8f4df1] | 151 | *(atom) += translater;
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[a33ea5] | 152 | }
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| 153 | }
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| 154 |
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[3738f0] | 155 | template <class container_type,
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| 156 | class iterator_type,
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| 157 | class const_iterator_type>
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| 158 | inline void AtomSetMixin<container_type,iterator_type,const_iterator_type>::addVelocityAtStep(const Vector velocity, unsigned int step){
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[6625c3] | 159 | BOOST_FOREACH(AtomInfo *atom,*this){
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[056e70] | 160 | atom->setAtomicVelocityAtStep(step, atom->getAtomicVelocityAtStep(step)+velocity);
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[5ac690] | 161 | }
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| 162 | }
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| 163 |
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[3738f0] | 164 | template <class container_type,
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| 165 | class iterator_type,
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| 166 | class const_iterator_type>
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[a33ea5] | 167 | template<class Function>
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[3738f0] | 168 | inline void AtomSetMixin<container_type,iterator_type,const_iterator_type>::transformNodes(Function f){
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[a33ea5] | 169 | std::for_each(this->begin(),
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| 170 | this->end(),
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| 171 | AtomSetMixin::workOnNodePointer<Function>(f));
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| 172 | }
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| 173 |
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[3738f0] | 174 | template <class container_type,
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| 175 | class iterator_type,
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| 176 | class const_iterator_type>
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| 177 | inline double AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalMass() const{
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[6625c3] | 178 | return accumulate(this->begin(),this->end(),valueSum<double>(&AtomInfo::getMass,0)).value;
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[5e99bc] | 179 | }
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| 180 |
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[8009ce] | 181 | template <class container_type,
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| 182 | class iterator_type,
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| 183 | class const_iterator_type>
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| 184 | inline size_t AtomSetMixin<container_type,iterator_type,const_iterator_type>::getMaxTrajectorySize() const
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| 185 | {
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| 186 | return accumulate(this->begin(),this->end(),valueMax<size_t>(&AtomInfo::getTrajectorySize,(size_t)1)).value;
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| 187 | }
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| 188 |
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[3738f0] | 189 | template <class container_type,
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| 190 | class iterator_type,
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| 191 | class const_iterator_type>
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| 192 | inline double AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalTemperatureAtStep(unsigned int step) const{
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[6625c3] | 193 | return accumulate(this->begin(),this->end(),stepValueSum<double>(step,&AtomInfo::getKineticEnergy,0)).value;
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[cddda7] | 194 | }
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| 195 |
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[3738f0] | 196 | template <class container_type,
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| 197 | class iterator_type,
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| 198 | class const_iterator_type>
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| 199 | inline Vector AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalMomentumAtStep(unsigned int step) const{
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[6625c3] | 200 | return accumulate(this->begin(),this->end(),stepValueSum<Vector>(step,&AtomInfo::getMomentum,Vector())).value;
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[ddc85b] | 201 | }
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| 202 |
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[5a5c47] | 203 | // allows simpler definition of AtomSets
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| 204 | #define ATOMSET(container_type) AtomSetMixin<container_type<atom*> >
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[795c0f] | 205 | #define CONSTATOMSET(container_type) AtomSetMixin<container_type<const atom*> >
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[5a5c47] | 206 |
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| 207 | #endif /* ATOMSET_HPP_ */
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