source: src/Actions/AnalysisAction/PointCorrelationAction.cpp

Candidate_v1.6.1
Last change on this file was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * PointCorrelationAction.cpp
25 *
26 * Created on: May 9, 2010
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35//#include "CodePatterns/MemDebug.hpp"
36
37#include "Analysis/analysis_correlation.hpp"
38#include "CodePatterns/Verbose.hpp"
39#include "CodePatterns/Log.hpp"
40#include "Element/element.hpp"
41#include "Element/periodentafel.hpp"
42#include "LinearAlgebra/Vector.hpp"
43#include "molecule.hpp"
44#include "World.hpp"
45
46#include <cmath>
47#include <iostream>
48#include <string>
49
50#include "Actions/AnalysisAction/PointCorrelationAction.hpp"
51
52using namespace MoleCuilder;
53
54// and construct the stuff
55#include "PointCorrelationAction.def"
56#include "Action_impl_pre.hpp"
57
58/** =========== define the function ====================== */
59ActionState::ptr AnalysisPointCorrelationAction::performCall() {
60 int ranges[3] = {1, 1, 1};
61 ofstream output;
62 ofstream binoutput;
63 string type;
64 BinPairMap *binmap = NULL;
65
66 // execute action
67 output.open(params.outputname.get().string().c_str());
68 binoutput.open(params.binoutputname.get().string().c_str());
69 cout << "Point to correlate to is " << params.Point.get() << endl;
70 CorrelationToPointMap *correlationmap = NULL;
71 for(std::vector<const element *>::const_iterator iter = params.elements.get().begin(); iter != params.elements.get().end(); ++iter)
72 cout << "element is " << (*iter)->getSymbol() << endl;
73 const std::vector<const molecule*> molecules =
74 const_cast<const World &>(World::getInstance()).getSelectedMolecules();
75 if (params.periodic.get())
76 correlationmap = PeriodicCorrelationToPoint(molecules, params.elements.get(), &params.Point.get(), ranges);
77 else
78 correlationmap = CorrelationToPoint(molecules, params.elements.get(), &params.Point.get());
79 OutputCorrelationMap<CorrelationToPointMap>(&output, correlationmap, OutputCorrelationToPoint_Header, OutputCorrelationToPoint_Value);
80 binmap = BinData( correlationmap, params.BinWidth.get(), params.BinStart.get(), params.BinEnd.get() );
81 OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
82 delete binmap;
83 delete correlationmap;
84 output.close();
85 binoutput.close();
86 return Action::success;
87}
88
89ActionState::ptr AnalysisPointCorrelationAction::performUndo(ActionState::ptr _state) {
90 return Action::success;
91}
92
93ActionState::ptr AnalysisPointCorrelationAction::performRedo(ActionState::ptr _state){
94 return Action::success;
95}
96
97bool AnalysisPointCorrelationAction::canUndo() {
98 return true;
99}
100
101bool AnalysisPointCorrelationAction::shouldUndo() {
102 return true;
103}
104/** =========== end of function ====================== */
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