source: src/Actions/AnalysisAction/MolecularVolumeAction.cpp@ 1cc87e

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Last change on this file since 1cc87e was 88b400, checked in by Frederik Heber <heber@…>, 15 years ago

converted #define's to enums, consts and typedefs [Meyers, "Effective C++", item 1].

basic changes:

  • #define bla 1.3 -> const double bla = 1.3
  • #define bla "test" -> const char * const bla = "test
  • use class specific constants! (HULLEPSILON)

const int Class::bla = 1.3; (in .cpp)
static const int bla; (in .hpp inside class private section)

  • "enum hack": #define bla 5 -> enum { bla = 5 };
    • if const int bla=5; impossible
    • e.g. necessary if constant is used in array declaration (int blabla[bla];)

details:

  • new file defs.cpp where const double reside in and are referenced by extern "C" const double
  • joiner.cpp: main() had to be changed due to concatenation of two #define possible, of two const char * not
  • class specific constants: HULLEPSILON, BONDTHRESHOLD, SPHERERADIUS
  • extended GetPathLengthonCircumCircle to additional parameter HULLEPSILON
  • Property mode set to 100644
File size: 3.1 KB
Line 
1/*
2 * MolecularVolumeAction.cpp
3 *
4 * Created on: May 12, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "boundary.hpp"
13#include "config.hpp"
14#include "molecule.hpp"
15#include "linkedcell.hpp"
16#include "Helpers/Log.hpp"
17#include "Helpers/Verbose.hpp"
18#include "tesselation.hpp"
19#include "World.hpp"
20
21#include <iostream>
22#include <string>
23
24using namespace std;
25
26#include "UIElements/UIFactory.hpp"
27#include "UIElements/Dialog.hpp"
28#include "Actions/ValueStorage.hpp"
29
30const char AnalysisMolecularVolumeAction::NAME[] = "molecular-volume";
31
32AnalysisMolecularVolumeAction::AnalysisMolecularVolumeAction() :
33 Action(NAME)
34{}
35
36AnalysisMolecularVolumeAction::~AnalysisMolecularVolumeAction()
37{}
38
39void AnalysisMolecularVolume() {
40 ActionRegistry::getInstance().getActionByName(AnalysisMolecularVolumeAction::NAME)->call(Action::NonInteractive);
41};
42
43Dialog * AnalysisMolecularVolumeAction::fillDialog(Dialog *dialog) {
44 ASSERT(dialog,"No Dialog given when filling action dialog");
45 dialog->queryEmpty(NAME, ValueStorage::getInstance().getDescription(NAME));
46
47 return dialog;
48}
49
50Action::state_ptr AnalysisMolecularVolumeAction::performCall() {
51 int molID = -1;
52 // obtain information
53 ValueStorage::getInstance().queryCurrentValue(NAME, molID);
54
55 // execute action
56 for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
57 molecule *mol = iter->second;
58 class Tesselation *TesselStruct = NULL;
59 const LinkedCell *LCList = NULL;
60 DoLog(0) && (Log() << Verbose(0) << "Evaluating volume of the convex envelope.");
61 LCList = new LinkedCell(mol, 10.);
62 config * const configuration = World::getInstance().getConfig();
63 //Boundaries *BoundaryPoints = NULL;
64 //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]);
65 FindNonConvexBorder(mol, TesselStruct, LCList, 5., NULL);
66 //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
67 double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, NULL);
68 double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
69 DoLog(0) && (Log() << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
70 DoLog(0) && (Log() << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
71 delete(TesselStruct);
72 delete(LCList);
73 }
74 return Action::success;
75}
76
77Action::state_ptr AnalysisMolecularVolumeAction::performUndo(Action::state_ptr _state) {
78 return Action::success;
79}
80
81Action::state_ptr AnalysisMolecularVolumeAction::performRedo(Action::state_ptr _state){
82 return Action::success;
83}
84
85bool AnalysisMolecularVolumeAction::canUndo() {
86 return true;
87}
88
89bool AnalysisMolecularVolumeAction::shouldUndo() {
90 return true;
91}
92
93const string AnalysisMolecularVolumeAction::getName() {
94 return NAME;
95}
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