[c4d4df] | 1 | /*
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| 2 | * analysis.cpp
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| 3 | *
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| 4 | * Created on: Oct 13, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #include <iostream>
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| 9 |
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| 10 | #include "analysis_correlation.hpp"
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| 11 | #include "element.hpp"
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[3930eb] | 12 | #include "info.hpp"
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[e138de] | 13 | #include "log.hpp"
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[c4d4df] | 14 | #include "molecule.hpp"
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| 15 | #include "tesselation.hpp"
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| 16 | #include "tesselationhelpers.hpp"
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| 17 | #include "vector.hpp"
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[a5551b] | 18 | #include "verbose.hpp"
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[c4d4df] | 19 |
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| 20 |
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| 21 | /** Calculates the pair correlation between given elements.
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| 22 | * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
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| 23 | * \param *out output stream for debugging
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[a5551b] | 24 | * \param *molecules list of molecules structure
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[c4d4df] | 25 | * \param *type1 first element or NULL (if any element)
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| 26 | * \param *type2 second element or NULL (if any element)
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| 27 | * \return Map of doubles with values the pair of the two atoms.
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| 28 | */
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[e138de] | 29 | PairCorrelationMap *PairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const type2 )
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[c4d4df] | 30 | {
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[3930eb] | 31 | Info FunctionInfo(__func__);
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[c4d4df] | 32 | PairCorrelationMap *outmap = NULL;
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| 33 | double distance = 0.;
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| 34 |
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[a5551b] | 35 | if (molecules->ListOfMolecules.empty()) {
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[e138de] | 36 | eLog() << Verbose(1) <<"No molecule given." << endl;
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[c4d4df] | 37 | return outmap;
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| 38 | }
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| 39 | outmap = new PairCorrelationMap;
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[a5551b] | 40 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 41 | if ((*MolWalker)->ActiveFlag) {
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[e138de] | 42 | eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[a5551b] | 43 | atom *Walker = (*MolWalker)->start;
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| 44 | while (Walker->next != (*MolWalker)->end) {
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| 45 | Walker = Walker->next;
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[e138de] | 46 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[a5551b] | 47 | if ((type1 == NULL) || (Walker->type == type1)) {
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| 48 | for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
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| 49 | if ((*MolOtherWalker)->ActiveFlag) {
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[e138de] | 50 | Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl;
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[a5551b] | 51 | atom *OtherWalker = (*MolOtherWalker)->start;
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| 52 | while (OtherWalker->next != (*MolOtherWalker)->end) { // only go up to Walker
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| 53 | OtherWalker = OtherWalker->next;
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[e138de] | 54 | Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl;
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[a5551b] | 55 | if (Walker->nr < OtherWalker->nr)
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| 56 | if ((type2 == NULL) || (OtherWalker->type == type2)) {
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[273382] | 57 | distance = Walker->node->PeriodicDistance(*(OtherWalker->node), (*MolWalker)->cell_size);
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[e138de] | 58 | //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
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[a5551b] | 59 | outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
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| 60 | }
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| 61 | }
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[c4d4df] | 62 | }
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[a5551b] | 63 | }
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[c4d4df] | 64 | }
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| 65 | }
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| 66 |
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| 67 | return outmap;
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| 68 | };
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| 69 |
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[7ea9e6] | 70 | /** Calculates the pair correlation between given elements.
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| 71 | * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
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| 72 | * \param *out output stream for debugging
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| 73 | * \param *molecules list of molecules structure
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| 74 | * \param *type1 first element or NULL (if any element)
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| 75 | * \param *type2 second element or NULL (if any element)
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| 76 | * \param ranges[NDIM] interval boundaries for the periodic images to scan also
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| 77 | * \return Map of doubles with values the pair of the two atoms.
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| 78 | */
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[e138de] | 79 | PairCorrelationMap *PeriodicPairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const type2, const int ranges[NDIM] )
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[7ea9e6] | 80 | {
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[3930eb] | 81 | Info FunctionInfo(__func__);
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[7ea9e6] | 82 | PairCorrelationMap *outmap = NULL;
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| 83 | double distance = 0.;
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| 84 | int n[NDIM];
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| 85 | Vector checkX;
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| 86 | Vector periodicX;
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| 87 | int Othern[NDIM];
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| 88 | Vector checkOtherX;
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| 89 | Vector periodicOtherX;
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| 90 |
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| 91 | if (molecules->ListOfMolecules.empty()) {
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[e138de] | 92 | eLog() << Verbose(1) <<"No molecule given." << endl;
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[7ea9e6] | 93 | return outmap;
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| 94 | }
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| 95 | outmap = new PairCorrelationMap;
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| 96 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 97 | if ((*MolWalker)->ActiveFlag) {
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[1614174] | 98 | double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
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| 99 | double * FullInverseMatrix = InverseMatrix(FullMatrix);
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[e138de] | 100 | eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[7ea9e6] | 101 | atom *Walker = (*MolWalker)->start;
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| 102 | while (Walker->next != (*MolWalker)->end) {
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| 103 | Walker = Walker->next;
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[e138de] | 104 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[7ea9e6] | 105 | if ((type1 == NULL) || (Walker->type == type1)) {
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[273382] | 106 | periodicX = *(Walker->node);
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[7ea9e6] | 107 | periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
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| 108 | // go through every range in xyz and get distance
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| 109 | for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
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| 110 | for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
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| 111 | for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
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[273382] | 112 | checkX = Vector(n[0], n[1], n[2]) + periodicX;
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[7ea9e6] | 113 | checkX.MatrixMultiplication(FullMatrix);
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| 114 | for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
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| 115 | if ((*MolOtherWalker)->ActiveFlag) {
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[e138de] | 116 | Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl;
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[7ea9e6] | 117 | atom *OtherWalker = (*MolOtherWalker)->start;
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| 118 | while (OtherWalker->next != (*MolOtherWalker)->end) { // only go up to Walker
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| 119 | OtherWalker = OtherWalker->next;
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[e138de] | 120 | Log() << Verbose(3) << "Current otheratom is " << *OtherWalker << "." << endl;
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[7ea9e6] | 121 | if (Walker->nr < OtherWalker->nr)
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| 122 | if ((type2 == NULL) || (OtherWalker->type == type2)) {
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[273382] | 123 | periodicOtherX = *(OtherWalker->node);
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[7ea9e6] | 124 | periodicOtherX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
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| 125 | // go through every range in xyz and get distance
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| 126 | for (Othern[0]=-ranges[0]; Othern[0] <= ranges[0]; Othern[0]++)
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| 127 | for (Othern[1]=-ranges[1]; Othern[1] <= ranges[1]; Othern[1]++)
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| 128 | for (Othern[2]=-ranges[2]; Othern[2] <= ranges[2]; Othern[2]++) {
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[273382] | 129 | checkOtherX = Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX;
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[7ea9e6] | 130 | checkOtherX.MatrixMultiplication(FullMatrix);
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[273382] | 131 | distance = checkX.Distance(checkOtherX);
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[e138de] | 132 | //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
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[7ea9e6] | 133 | outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
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| 134 | }
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| 135 | }
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| 136 | }
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| 137 | }
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| 138 | }
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| 139 | }
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| 140 | }
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[1614174] | 141 | Free(&FullMatrix);
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| 142 | Free(&FullInverseMatrix);
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[7ea9e6] | 143 | }
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| 144 |
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| 145 | return outmap;
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| 146 | };
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| 147 |
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[c4d4df] | 148 | /** Calculates the distance (pair) correlation between a given element and a point.
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| 149 | * \param *out output stream for debugging
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[a5551b] | 150 | * \param *molecules list of molecules structure
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[c4d4df] | 151 | * \param *type element or NULL (if any element)
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| 152 | * \param *point vector to the correlation point
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| 153 | * \return Map of dobules with values as pairs of atom and the vector
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| 154 | */
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[e138de] | 155 | CorrelationToPointMap *CorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point )
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[c4d4df] | 156 | {
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[3930eb] | 157 | Info FunctionInfo(__func__);
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[c4d4df] | 158 | CorrelationToPointMap *outmap = NULL;
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| 159 | double distance = 0.;
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| 160 |
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[a5551b] | 161 | if (molecules->ListOfMolecules.empty()) {
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[e138de] | 162 | Log() << Verbose(1) <<"No molecule given." << endl;
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[c4d4df] | 163 | return outmap;
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| 164 | }
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| 165 | outmap = new CorrelationToPointMap;
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[a5551b] | 166 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 167 | if ((*MolWalker)->ActiveFlag) {
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[e138de] | 168 | Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[a5551b] | 169 | atom *Walker = (*MolWalker)->start;
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| 170 | while (Walker->next != (*MolWalker)->end) {
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| 171 | Walker = Walker->next;
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[e138de] | 172 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[a5551b] | 173 | if ((type == NULL) || (Walker->type == type)) {
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[273382] | 174 | distance = Walker->node->PeriodicDistance(*point, (*MolWalker)->cell_size);
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[e138de] | 175 | Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
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[a5551b] | 176 | outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
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| 177 | }
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| 178 | }
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[c4d4df] | 179 | }
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| 180 |
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| 181 | return outmap;
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| 182 | };
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| 183 |
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[7ea9e6] | 184 | /** Calculates the distance (pair) correlation between a given element, all its periodic images and a point.
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| 185 | * \param *out output stream for debugging
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| 186 | * \param *molecules list of molecules structure
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| 187 | * \param *type element or NULL (if any element)
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| 188 | * \param *point vector to the correlation point
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| 189 | * \param ranges[NDIM] interval boundaries for the periodic images to scan also
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| 190 | * \return Map of dobules with values as pairs of atom and the vector
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| 191 | */
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[e138de] | 192 | CorrelationToPointMap *PeriodicCorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point, const int ranges[NDIM] )
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[7ea9e6] | 193 | {
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[3930eb] | 194 | Info FunctionInfo(__func__);
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[7ea9e6] | 195 | CorrelationToPointMap *outmap = NULL;
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| 196 | double distance = 0.;
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| 197 | int n[NDIM];
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| 198 | Vector periodicX;
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| 199 | Vector checkX;
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| 200 |
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| 201 | if (molecules->ListOfMolecules.empty()) {
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[e138de] | 202 | Log() << Verbose(1) <<"No molecule given." << endl;
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[7ea9e6] | 203 | return outmap;
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| 204 | }
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| 205 | outmap = new CorrelationToPointMap;
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| 206 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 207 | if ((*MolWalker)->ActiveFlag) {
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[1614174] | 208 | double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
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| 209 | double * FullInverseMatrix = InverseMatrix(FullMatrix);
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[e138de] | 210 | Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[7ea9e6] | 211 | atom *Walker = (*MolWalker)->start;
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| 212 | while (Walker->next != (*MolWalker)->end) {
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| 213 | Walker = Walker->next;
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[e138de] | 214 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[7ea9e6] | 215 | if ((type == NULL) || (Walker->type == type)) {
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[273382] | 216 | periodicX = *(Walker->node);
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[7ea9e6] | 217 | periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
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| 218 | // go through every range in xyz and get distance
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| 219 | for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
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| 220 | for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
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| 221 | for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
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[273382] | 222 | checkX = Vector(n[0], n[1], n[2]) + periodicX;
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[7ea9e6] | 223 | checkX.MatrixMultiplication(FullMatrix);
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[273382] | 224 | distance = checkX.Distance(*point);
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[e138de] | 225 | Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
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[7ea9e6] | 226 | outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
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| 227 | }
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| 228 | }
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| 229 | }
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[1614174] | 230 | Free(&FullMatrix);
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| 231 | Free(&FullInverseMatrix);
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[7ea9e6] | 232 | }
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| 233 |
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| 234 | return outmap;
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| 235 | };
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| 236 |
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[c4d4df] | 237 | /** Calculates the distance (pair) correlation between a given element and a surface.
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| 238 | * \param *out output stream for debugging
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[a5551b] | 239 | * \param *molecules list of molecules structure
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[c4d4df] | 240 | * \param *type element or NULL (if any element)
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| 241 | * \param *Surface pointer to Tesselation class surface
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| 242 | * \param *LC LinkedCell structure to quickly find neighbouring atoms
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| 243 | * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
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| 244 | */
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[e138de] | 245 | CorrelationToSurfaceMap *CorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC )
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[c4d4df] | 246 | {
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[3930eb] | 247 | Info FunctionInfo(__func__);
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[c4d4df] | 248 | CorrelationToSurfaceMap *outmap = NULL;
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[99593f] | 249 | double distance = 0;
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[c4d4df] | 250 | class BoundaryTriangleSet *triangle = NULL;
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| 251 | Vector centroid;
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[7ea9e6] | 252 |
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| 253 | if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
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[e138de] | 254 | Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
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[7ea9e6] | 255 | return outmap;
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| 256 | }
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| 257 | outmap = new CorrelationToSurfaceMap;
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| 258 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 259 | if ((*MolWalker)->ActiveFlag) {
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[e138de] | 260 | Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[7ea9e6] | 261 | atom *Walker = (*MolWalker)->start;
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| 262 | while (Walker->next != (*MolWalker)->end) {
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| 263 | Walker = Walker->next;
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[e138de] | 264 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[7ea9e6] | 265 | if ((type == NULL) || (Walker->type == type)) {
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[c15ca2] | 266 | triangle = Surface->FindClosestTriangleToVector(Walker->node, LC );
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[7ea9e6] | 267 | if (triangle != NULL) {
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[e138de] | 268 | distance = DistanceToTrianglePlane(Walker->node, triangle);
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[7ea9e6] | 269 | outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> (Walker, triangle) ) );
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| 270 | }
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| 271 | }
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| 272 | }
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| 273 | }
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| 274 |
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| 275 | return outmap;
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| 276 | };
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| 277 |
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| 278 | /** Calculates the distance (pair) correlation between a given element, all its periodic images and and a surface.
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| 279 | * Note that we also put all periodic images found in the cells given by [ -ranges[i], ranges[i] ] and i=0,...,NDIM-1.
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| 280 | * I.e. We multiply the atom::node with the inverse of the domain matrix, i.e. transform it to \f$[0,0^3\f$, then add per
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| 281 | * axis an integer from [ -ranges[i], ranges[i] ] onto it and multiply with the domain matrix to bring it back into
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| 282 | * the real space. Then, we Tesselation::FindClosestTriangleToPoint() and DistanceToTrianglePlane().
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| 283 | * \param *out output stream for debugging
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| 284 | * \param *molecules list of molecules structure
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| 285 | * \param *type element or NULL (if any element)
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| 286 | * \param *Surface pointer to Tesselation class surface
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| 287 | * \param *LC LinkedCell structure to quickly find neighbouring atoms
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| 288 | * \param ranges[NDIM] interval boundaries for the periodic images to scan also
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| 289 | * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
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| 290 | */
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[e138de] | 291 | CorrelationToSurfaceMap *PeriodicCorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] )
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[7ea9e6] | 292 | {
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[3930eb] | 293 | Info FunctionInfo(__func__);
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[7ea9e6] | 294 | CorrelationToSurfaceMap *outmap = NULL;
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| 295 | double distance = 0;
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| 296 | class BoundaryTriangleSet *triangle = NULL;
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| 297 | Vector centroid;
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[99593f] | 298 | int n[NDIM];
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| 299 | Vector periodicX;
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| 300 | Vector checkX;
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[c4d4df] | 301 |
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[a5551b] | 302 | if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
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[e138de] | 303 | Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl;
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[c4d4df] | 304 | return outmap;
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| 305 | }
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| 306 | outmap = new CorrelationToSurfaceMap;
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[244a84] | 307 | double ShortestDistance = 0.;
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| 308 | BoundaryTriangleSet *ShortestTriangle = NULL;
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[a5551b] | 309 | for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
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| 310 | if ((*MolWalker)->ActiveFlag) {
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[1614174] | 311 | double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
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| 312 | double * FullInverseMatrix = InverseMatrix(FullMatrix);
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[e138de] | 313 | Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
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[a5551b] | 314 | atom *Walker = (*MolWalker)->start;
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| 315 | while (Walker->next != (*MolWalker)->end) {
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| 316 | Walker = Walker->next;
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[e138de] | 317 | Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
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[a5551b] | 318 | if ((type == NULL) || (Walker->type == type)) {
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[273382] | 319 | periodicX = *(Walker->node);
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[99593f] | 320 | periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
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| 321 | // go through every range in xyz and get distance
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[244a84] | 322 | ShortestDistance = -1.;
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[99593f] | 323 | for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
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| 324 | for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
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| 325 | for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
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[273382] | 326 | checkX = Vector(n[0], n[1], n[2]) + periodicX;
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[99593f] | 327 | checkX.MatrixMultiplication(FullMatrix);
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[244a84] | 328 | triangle = Surface->FindClosestTriangleToVector(&checkX, LC);
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| 329 | distance = Surface->GetDistanceSquaredToTriangle(checkX, triangle);
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| 330 | if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
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| 331 | ShortestDistance = distance;
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| 332 | ShortestTriangle = triangle;
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[99593f] | 333 | }
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[244a84] | 334 | }
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| 335 | // insert
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| 336 | ShortestDistance = sqrt(ShortestDistance);
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| 337 | outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (Walker, ShortestTriangle) ) );
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| 338 | //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
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[a5551b] | 339 | }
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[c4d4df] | 340 | }
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[1614174] | 341 | Free(&FullMatrix);
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| 342 | Free(&FullInverseMatrix);
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[c4d4df] | 343 | }
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| 344 |
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| 345 | return outmap;
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| 346 | };
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| 347 |
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| 348 | /** Returns the start of the bin for a given value.
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| 349 | * \param value value whose bin to look for
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| 350 | * \param BinWidth width of bin
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| 351 | * \param BinStart first bin
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| 352 | */
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[776b64] | 353 | double GetBin ( const double value, const double BinWidth, const double BinStart )
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[c4d4df] | 354 | {
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[3930eb] | 355 | Info FunctionInfo(__func__);
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[c4d4df] | 356 | double bin =(double) (floor((value - BinStart)/BinWidth));
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| 357 | return (bin*BinWidth+BinStart);
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| 358 | };
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| 359 |
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| 360 |
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| 361 | /** Prints correlation (double, int) pairs to file.
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| 362 | * \param *file file to write to
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| 363 | * \param *map map to write
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| 364 | */
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[a5551b] | 365 | void OutputCorrelation( ofstream * const file, const BinPairMap * const map )
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[c4d4df] | 366 | {
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[3930eb] | 367 | Info FunctionInfo(__func__);
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[790807] | 368 | *file << "BinStart\tCount" << endl;
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[776b64] | 369 | for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
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[c4d4df] | 370 | *file << runner->first << "\t" << runner->second << endl;
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| 371 | }
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| 372 | };
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[b1f254] | 373 |
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| 374 | /** Prints correlation (double, (atom*,atom*) ) pairs to file.
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| 375 | * \param *file file to write to
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| 376 | * \param *map map to write
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| 377 | */
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[a5551b] | 378 | void OutputPairCorrelation( ofstream * const file, const PairCorrelationMap * const map )
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[b1f254] | 379 | {
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[3930eb] | 380 | Info FunctionInfo(__func__);
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[790807] | 381 | *file << "BinStart\tAtom1\tAtom2" << endl;
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[776b64] | 382 | for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
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[b1f254] | 383 | *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
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| 384 | }
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| 385 | };
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| 386 |
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| 387 | /** Prints correlation (double, int) pairs to file.
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| 388 | * \param *file file to write to
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| 389 | * \param *map map to write
|
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| 390 | */
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[a5551b] | 391 | void OutputCorrelationToPoint( ofstream * const file, const CorrelationToPointMap * const map )
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[b1f254] | 392 | {
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[3930eb] | 393 | Info FunctionInfo(__func__);
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[790807] | 394 | *file << "BinStart\tAtom::x[i]-point.x[i]" << endl;
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[776b64] | 395 | for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
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[b1f254] | 396 | *file << runner->first;
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| 397 | for (int i=0;i<NDIM;i++)
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[0a4f7f] | 398 | *file << "\t" << (runner->second.first->node->at(i) - runner->second.second->at(i));
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[b1f254] | 399 | *file << endl;
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| 400 | }
|
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| 401 | };
|
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| 402 |
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| 403 | /** Prints correlation (double, int) pairs to file.
|
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| 404 | * \param *file file to write to
|
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| 405 | * \param *map map to write
|
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| 406 | */
|
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[a5551b] | 407 | void OutputCorrelationToSurface( ofstream * const file, const CorrelationToSurfaceMap * const map )
|
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[b1f254] | 408 | {
|
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[3930eb] | 409 | Info FunctionInfo(__func__);
|
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[790807] | 410 | *file << "BinStart\tTriangle" << endl;
|
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[776b64] | 411 | for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
|
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[244a84] | 412 | *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
|
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[b1f254] | 413 | }
|
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| 414 | };
|
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| 415 |
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