source: src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp@ b25fa3

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Last change on this file since b25fa3 was 92e5cb, checked in by Frederik Heber <heber@…>, 14 years ago

Refactored Output..Correlation...() code into a single templated one.

  • template function OutputCorrelationMap() that accepts two function pointers for header and value to print the map's specifics.
  • all other function have been refactored into these two output functions per CorrelationMap type.

TESTFIXES:

  • Property mode set to 100644
File size: 3.6 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * SurfaceCorrelationAction.cpp
10 *
11 * Created on: May 9, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "analysis_correlation.hpp"
23#include "boundary.hpp"
24#include "linkedcell.hpp"
25#include "CodePatterns/Verbose.hpp"
26#include "CodePatterns/Log.hpp"
27#include "element.hpp"
28#include "molecule.hpp"
29#include "periodentafel.hpp"
30#include "tesselation.hpp"
31#include "LinearAlgebra/Vector.hpp"
32#include "World.hpp"
33
34#include <iostream>
35#include <string>
36
37using namespace std;
38
39#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
40
41// and construct the stuff
42#include "SurfaceCorrelationAction.def"
43#include "Action_impl_pre.hpp"
44
45/** =========== define the function ====================== */
46Action::state_ptr AnalysisSurfaceCorrelationAction::performCall() {
47 int ranges[3] = {1, 1, 1};
48 ofstream output;
49 ofstream binoutput;
50 string type;
51 BinPairMap *binmap = NULL;
52
53 // obtain information
54 getParametersfromValueStorage();
55
56 // execute action
57 output.open(params.outputname.string().c_str());
58 binoutput.open(params.binoutputname.string().c_str());
59 ASSERT(params.Boundary != NULL, "No molecule specified for SurfaceCorrelation.");
60 const double radius = 4.;
61 double LCWidth = 20.;
62 if (params.BinEnd > 0) {
63 if (params.BinEnd > 2.*radius)
64 LCWidth = params.BinEnd;
65 else
66 LCWidth = 2.*radius;
67 }
68
69 // get the boundary
70 class Tesselation *TesselStruct = NULL;
71 const LinkedCell *LCList = NULL;
72 // find biggest molecule
73 std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
74 std::cout << "There are " << molecules.size() << " selected molecules." << std::endl;
75 LCList = new LinkedCell(*params.Boundary, LCWidth);
76 FindNonConvexBorder(params.Boundary, TesselStruct, LCList, radius, NULL);
77 CorrelationToSurfaceMap *surfacemap = NULL;
78 if (params.periodic)
79 surfacemap = PeriodicCorrelationToSurface( molecules, params.elements, TesselStruct, LCList, ranges);
80 else
81 surfacemap = CorrelationToSurface( molecules, params.elements, TesselStruct, LCList);
82 delete LCList;
83 OutputCorrelationMap<CorrelationToSurfaceMap>(&output, surfacemap, OutputCorrelationToSurface_Header, OutputCorrelationToSurface_Value);
84 // check whether radius was appropriate
85 {
86 double start; double end;
87 GetMinMax( surfacemap, start, end);
88 if (LCWidth < end)
89 DoeLog(1) && (eLog()<< Verbose(1) << "Linked Cell width is smaller than the found range of values! Bins can only be correct up to: " << radius << "." << endl);
90 }
91 binmap = BinData( surfacemap, params.BinWidth, params.BinStart, params.BinEnd );
92 OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
93 delete TesselStruct; // surfacemap contains refs to triangles! delete here, not earlier!
94 delete(binmap);
95 delete(surfacemap);
96 output.close();
97 binoutput.close();
98 return Action::success;
99}
100
101Action::state_ptr AnalysisSurfaceCorrelationAction::performUndo(Action::state_ptr _state) {
102 return Action::success;
103}
104
105Action::state_ptr AnalysisSurfaceCorrelationAction::performRedo(Action::state_ptr _state){
106 return Action::success;
107}
108
109bool AnalysisSurfaceCorrelationAction::canUndo() {
110 return true;
111}
112
113bool AnalysisSurfaceCorrelationAction::shouldUndo() {
114 return true;
115}
116/** =========== end of function ====================== */
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