source: src/Actions/AnalysisAction/CalculateMolarMassAction.cpp@ df9cbd

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Last change on this file since df9cbd was 6f0841, checked in by Frederik Heber <heber@…>, 13 years ago

Shifted all modules related to atoms into own subfolder src/Atom/

  • also created own convenience library for this. This makes unit testing on list containing TesselPoint or atom a lot easier.
  • shifted TesselPoint to src/Atom from src/Tesselation and adapted include's.
  • Property mode set to 100644
File size: 1.4 KB
RevLine 
[55f299]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[d103d3]4 * Copyright (C) 2010-2011 University of Bonn. All rights reserved.
[55f299]5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * CalculateMolarMassAction.cpp
10 *
11 * Created on: Nov 02, 2011
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 "CodePatterns/Log.hpp"
23
[6f0841]24#include "Atom/atom.hpp"
[55f299]25#include "Element/element.hpp"
26#include "World.hpp"
27
28#include <iostream>
29#include <string>
30
31#include "CalculateMolarMassAction.hpp"
32
33using namespace MoleCuilder;
34
35// and construct the stuff
36#include "CalculateMolarMassAction.def"
37#include "Reaction_impl_pre.hpp"
38
39#include "Reaction_impl.hpp"
40
41/** =========== define the function ====================== */
42double * AnalysisCalculateMolarMassAction::doCalc() {
43 double mass = 0.;
44 size_t totalnumber = 0;
45 // calculate volume from Box
46 for(World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
47 iter != World::getInstance().endAtomSelection();
48 ++iter) {
49 mass += iter->second->getType()->getMass();
50 ++totalnumber;
51 }
52 LOG(0, "RESULT: The mass of " << totalnumber << " selected atoms is " << mass << " atomicmassunit.");
53
54 return (new double(mass));
55}
56/** =========== end of function ====================== */
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