crelax/PotentialDialog.cpp at master · bedrin/crelax · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
// PotentialDialog.cpp : implementation file
//

#include "stdafx.h"
#include "LatticeRelaxation.h"
#include "PotentialDialog.h"

#include <fstream>
#include "RelaxPtPotentialBuilder.h"

#ifdef _DEBUG
#define new DEBUG_NEW
#undef THIS_FILE
static char THIS_FILE[] = __FILE__;
#endif


/////////////////////////////////////////////////////////////////////////////
// PotentialDialog dialog


PotentialDialog::PotentialDialog(CWnd* pParent /*=NULL*/)
	: CDialog(PotentialDialog::IDD, pParent)
{
	//{{AFX_DATA_INIT(PotentialDialog)
		// NOTE: the ClassWizard will add member initialization here
	//}}AFX_DATA_INIT
}


void PotentialDialog::DoDataExchange(CDataExchange* pDX)
{
	CDialog::DoDataExchange(pDX);
	//{{AFX_DATA_MAP(PotentialDialog)
	DDX_Control(pDX, IDC_POTENTIAL_LIST, m_potentialsListCtrl);
	//}}AFX_DATA_MAP
}


BEGIN_MESSAGE_MAP(PotentialDialog, CDialog)
	//{{AFX_MSG_MAP(PotentialDialog)
	ON_BN_CLICKED(IDC_LOAD_POTENTIAL_BUTTON, OnLoadPotentialButton)
	ON_BN_CLICKED(IDC_LOAD_ELECTRONIC_DISTRIBUTION_BUTTON, OnLoadElectronicDistributionButton)
	//}}AFX_MSG_MAP
END_MESSAGE_MAP()

/////////////////////////////////////////////////////////////////////////////
// PotentialDialog message handlers

BOOL PotentialDialog::OnInitDialog()
{
	CDialog::OnInitDialog();

	m_potentialsListCtrl.SetExtendedStyle(
		m_potentialsListCtrl.GetExtendedStyle()|LVS_EX_GRIDLINES|LVS_EX_FULLROWSELECT );

	m_potentialsListCtrl.InsertColumn(0,"Atom 1");
	m_potentialsListCtrl.SetColumnWidth(0,50);
	m_potentialsListCtrl.InsertColumn(1,"Atom 2");
	m_potentialsListCtrl.SetColumnWidth(1,50);
	m_potentialsListCtrl.InsertColumn(2,"Potential");
	m_potentialsListCtrl.SetColumnWidth(2,110);

	std::map<std::pair<AtomType*,AtomType*>,Potential*>::iterator atomTypePairsIterator;
	int i = 0;
	for (atomTypePairsIterator = potentials.begin(); atomTypePairsIterator != potentials.end(); atomTypePairsIterator++) {
		//std::pair<AtomType*,AtomType*> atomTypePair = atomTypePairsIterator->first;
		const AtomTypesPair& atomTypePair = atomTypePairsIterator->first;
		atomTypePairs.push_back(atomTypePair);
		Potential* potential = (Potential*)atomTypePairsIterator->second;
		m_potentialsListCtrl.InsertItem(i,atomTypePair.first->name);
		m_potentialsListCtrl.SetItemText(i,0,atomTypePair.first->name);
		m_potentialsListCtrl.SetItemText(i,1,atomTypePair.second->name);
		if (potential) {
			m_potentialsListCtrl.SetItemText(i,2,potential->name.c_str());
		}
		//m_potentialsListCtrl.SetItemData(i,(DWORD)(atomTypePair));

		i++;
	}

	UpdateData(FALSE);

	return TRUE;  // return TRUE unless you set the focus to a control
	              // EXCEPTION: OCX Property Pages should return FALSE
}

void PotentialDialog::OnLoadPotentialButton()
{
	int selMark = m_potentialsListCtrl.GetSelectionMark();
	if (-1 != selMark) {
		RelaxPtPotentialBuilder potBuilder(2.86);

		CFileDialog fileDialog(TRUE);
		fileDialog.DoModal();
		LPSTR fileName = fileDialog.m_ofn.lpstrFile;
		std::ifstream potfile(fileName,std::ios::in);

		Potential* potential = potBuilder.loadPotential(&potfile);
		potential->name = fileDialog.m_ofn.lpstrFileTitle;

		m_potentialsListCtrl.SetItemText(selMark,2,potential->name.c_str());

		AtomTypesPair atomTypesPair = atomTypePairs.at(selMark);

		potentials[atomTypesPair] = potential;
		//potentials->key_type;

		/*DWORD itemData = m_potentialsListCtrl.GetItemData(selMark);
		std::pair<AtomType*,AtomType*>* atomTypesPairPt = reinterpret_cast<std::pair<AtomType*,AtomType*>*> (itemData);
		const std::pair<AtomType*,AtomType*>& atomTypesPair = *atomTypesPairPt;

		//potentials[atomTypesPair] = potential;
		potentials[*atomTypesPairPt];


		m_potentialsListCtrl.SetItemData(selMark,(DWORD)potential);

		DWORD itemData = m_potentialsListCtrl.GetItemData(selMark);
		Potential* newPotential = reinterpret_cast<Potential*> (itemData);
		AfxMessageBox(newPotential->name.c_str());*/
	}
}

void PotentialDialog::OnLoadElectronicDistributionButton()
{
	// TODO: Add your control notification handler code here
	int selMark = m_potentialsListCtrl.GetSelectionMark();
	if (-1 != selMark) {
		RelaxPtPotentialBuilder potBuilder(2.86);

		CFileDialog fileDialog(TRUE);
		fileDialog.DoModal();
		LPSTR fileName = fileDialog.m_ofn.lpstrFile;
		std::ifstream potfile(fileName,std::ios::in);

		TableSetFunction* electronicDensityDistribution = potBuilder.loadTableSetFunction(&potfile);
		/*potential->name = fileDialog.m_ofn.lpstrFileTitle;

		m_potentialsListCtrl.SetItemText(selMark,2,potential->name.c_str());*/

		AtomTypesPair atomTypesPair = atomTypePairs.at(selMark);
		Potential* potential = potentials[atomTypesPair];
		potential->electronicDensityDistribution = *electronicDensityDistribution;
	}
}