source: src/Actions/AnalysisAction/PairCorrelationAction.cpp@ e41c48

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Last change on this file since e41c48 was b5c53d, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'StructureRefactoring' into stable

Conflicts:

src/Actions/AtomAction/AddAction.cpp
src/Actions/AtomAction/ChangeElementAction.cpp
src/Parser/XyzParser.cpp
src/analysis_correlation.cpp
src/atom.cpp
src/config.cpp
src/molecule.cpp

  • AtomInfo::element were privatized in stable and element::symbol, ::name in StructureRefactoring (overlapped in various lines).
  • Property mode set to 100644
File size: 4.4 KB
Line 
1/*
2 * PairCorrelationAction.cpp
3 *
4 * Created on: May 9, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "analysis_correlation.hpp"
13#include "boundary.hpp"
14#include "linkedcell.hpp"
15#include "Helpers/Verbose.hpp"
16#include "Helpers/Log.hpp"
17#include "element.hpp"
18#include "molecule.hpp"
19#include "periodentafel.hpp"
20#include "LinearAlgebra/Vector.hpp"
21#include "World.hpp"
22
23#include <iostream>
24#include <string>
25
26using namespace std;
27
28#include "UIElements/UIFactory.hpp"
29#include "UIElements/Dialog.hpp"
30#include "Actions/ValueStorage.hpp"
31
32const char AnalysisPairCorrelationAction::NAME[] = "pair-correlation";
33
34AnalysisPairCorrelationAction::AnalysisPairCorrelationAction() :
35 Action(NAME)
36{}
37
38AnalysisPairCorrelationAction::~AnalysisPairCorrelationAction()
39{}
40
41void AnalysisPairCorrelation(std::vector< element *> &elements, double BinStart, double BinWidth, double BinEnd, string &outputname, string &binoutputname, bool periodic) {
42 ValueStorage::getInstance().setCurrentValue("elements", elements);
43 ValueStorage::getInstance().setCurrentValue("bin-start", BinStart);
44 ValueStorage::getInstance().setCurrentValue("bin-width", BinWidth);
45 ValueStorage::getInstance().setCurrentValue("bin-end", BinEnd);
46 ValueStorage::getInstance().setCurrentValue("output-file", outputname);
47 ValueStorage::getInstance().setCurrentValue("bin-output-file", binoutputname);
48 ValueStorage::getInstance().setCurrentValue("periodic", periodic);
49 ActionRegistry::getInstance().getActionByName(AnalysisPairCorrelationAction::NAME)->call(Action::NonInteractive);
50};
51
52
53Dialog* AnalysisPairCorrelationAction::fillDialog(Dialog* dialog) {
54 ASSERT(dialog,"No Dialog given when filling action dialog");
55
56 dialog->queryElements("elements", ValueStorage::getInstance().getDescription("elements"));
57 dialog->queryDouble("bin-start", ValueStorage::getInstance().getDescription("bin-start"));
58 dialog->queryDouble("bin-width", ValueStorage::getInstance().getDescription("bin-width"));
59 dialog->queryDouble("bin-end", ValueStorage::getInstance().getDescription("bin-end"));
60 dialog->queryString("output-file", ValueStorage::getInstance().getDescription("output-file"));
61 dialog->queryString("bin-output-file", ValueStorage::getInstance().getDescription("bin-output-file"));
62 dialog->queryBoolean("periodic", ValueStorage::getInstance().getDescription("periodic"));
63
64 return dialog;
65}
66
67Action::state_ptr AnalysisPairCorrelationAction::performCall() {
68 int ranges[3] = {1, 1, 1};
69 double BinEnd = 0.;
70 double BinStart = 0.;
71 double BinWidth = 0.;
72 string outputname;
73 string binoutputname;
74 bool periodic;
75 ofstream output;
76 ofstream binoutput;
77 std::vector<const element *> elements;
78 string type;
79 Vector Point;
80 BinPairMap *binmap = NULL;
81
82 // obtain information
83 ValueStorage::getInstance().queryCurrentValue("elements", elements);
84 ValueStorage::getInstance().queryCurrentValue("bin-start", BinStart);
85 ValueStorage::getInstance().queryCurrentValue("bin-width", BinWidth);
86 ValueStorage::getInstance().queryCurrentValue("bin-end", BinEnd);
87 ValueStorage::getInstance().queryCurrentValue("output-file", outputname);
88 ValueStorage::getInstance().queryCurrentValue("bin-output-file", binoutputname);
89 ValueStorage::getInstance().queryCurrentValue("periodic", periodic);
90
91 // execute action
92 output.open(outputname.c_str());
93 binoutput.open(binoutputname.c_str());
94 PairCorrelationMap *correlationmap = NULL;
95 std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
96 if (periodic)
97 correlationmap = PeriodicPairCorrelation(molecules, elements, ranges);
98 else
99 correlationmap = PairCorrelation(molecules, elements);
100 OutputPairCorrelation(&output, correlationmap);
101 binmap = BinData( correlationmap, BinWidth, BinStart, BinEnd );
102 OutputCorrelation ( &binoutput, binmap );
103 delete(binmap);
104 delete(correlationmap);
105 output.close();
106 binoutput.close();
107 return Action::success;
108}
109
110Action::state_ptr AnalysisPairCorrelationAction::performUndo(Action::state_ptr _state) {
111 return Action::success;
112}
113
114Action::state_ptr AnalysisPairCorrelationAction::performRedo(Action::state_ptr _state){
115 return Action::success;
116}
117
118bool AnalysisPairCorrelationAction::canUndo() {
119 return true;
120}
121
122bool AnalysisPairCorrelationAction::shouldUndo() {
123 return true;
124}
125
126const string AnalysisPairCorrelationAction::getName() {
127 return NAME;
128}
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