[be945c] | 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 | * DipoleAngularCorrelationAction.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 "LinearAlgebra/Vector.hpp"
|
---|
| 31 | #include "World.hpp"
|
---|
| 32 |
|
---|
| 33 | #include <iostream>
|
---|
| 34 | #include <string>
|
---|
| 35 |
|
---|
| 36 | using namespace std;
|
---|
| 37 |
|
---|
| 38 | #include "Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp"
|
---|
| 39 |
|
---|
| 40 | // and construct the stuff
|
---|
| 41 | #include "DipoleAngularCorrelationAction.def"
|
---|
| 42 | #include "Action_impl_pre.hpp"
|
---|
| 43 |
|
---|
| 44 | /** =========== define the function ====================== */
|
---|
| 45 | Action::state_ptr AnalysisDipoleAngularCorrelationAction::performCall() {
|
---|
| 46 | //int ranges[3] = {1, 1, 1};
|
---|
| 47 | ofstream output;
|
---|
| 48 | ofstream binoutput;
|
---|
| 49 | string type;
|
---|
| 50 | BinPairMap *binmap = NULL;
|
---|
| 51 |
|
---|
| 52 | // obtain information
|
---|
| 53 | getParametersfromValueStorage();
|
---|
| 54 |
|
---|
| 55 | // execute action
|
---|
| 56 | output.open(params.outputname.string().c_str());
|
---|
| 57 | binoutput.open(params.binoutputname.string().c_str());
|
---|
| 58 | DipoleAngularCorrelationMap *correlationmap = NULL;
|
---|
| 59 | std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules();
|
---|
| 60 | DoLog(0) && (Log() << Verbose(0) << "There are " << molecules.size() << " selected molecules." << std::endl);
|
---|
| 61 | ASSERT(!params.periodic, "AnalysisDipoleAngularCorrelationAction() - periodic case not implemented.");
|
---|
| 62 | correlationmap = DipoleAngularCorrelation(molecules);
|
---|
[92e5cb] | 63 | OutputCorrelationMap<DipoleAngularCorrelationMap>(&output, correlationmap, OutputDipoleAngularCorrelation_Header, OutputDipoleAngularCorrelation_Value);
|
---|
[be945c] | 64 | binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
|
---|
[92e5cb] | 65 | OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
|
---|
[be945c] | 66 | delete(binmap);
|
---|
| 67 | delete(correlationmap);
|
---|
| 68 | output.close();
|
---|
| 69 | binoutput.close();
|
---|
| 70 | return Action::success;
|
---|
| 71 | }
|
---|
| 72 |
|
---|
| 73 | Action::state_ptr AnalysisDipoleAngularCorrelationAction::performUndo(Action::state_ptr _state) {
|
---|
| 74 | return Action::success;
|
---|
| 75 | }
|
---|
| 76 |
|
---|
| 77 | Action::state_ptr AnalysisDipoleAngularCorrelationAction::performRedo(Action::state_ptr _state){
|
---|
| 78 | return Action::success;
|
---|
| 79 | }
|
---|
| 80 |
|
---|
| 81 | bool AnalysisDipoleAngularCorrelationAction::canUndo() {
|
---|
| 82 | return true;
|
---|
| 83 | }
|
---|
| 84 |
|
---|
| 85 | bool AnalysisDipoleAngularCorrelationAction::shouldUndo() {
|
---|
| 86 | return true;
|
---|
| 87 | }
|
---|
| 88 | /** =========== end of function ====================== */
|
---|