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
|
/******************************************************************************
This source file is part of the Avogadro project.
This source code is released under the 3-Clause BSD License, (see "LICENSE").
******************************************************************************/
#include "networkdatabases.h"
#include <avogadro/io/fileformatmanager.h>
#include <avogadro/qtgui/molecule.h>
#include <QtNetwork/QNetworkAccessManager>
#include <QtNetwork/QNetworkReply>
#include <QAction>
#include <QtWidgets/QInputDialog>
#include <QtWidgets/QMessageBox>
#include <QtWidgets/QProgressDialog>
namespace Avogadro::QtPlugins {
NetworkDatabases::NetworkDatabases(QObject* parent_)
: ExtensionPlugin(parent_), m_action(new QAction(this)), m_molecule(nullptr),
m_network(nullptr), m_progressDialog(nullptr)
{
m_action->setEnabled(true);
m_action->setText("Download by &Name…");
m_action->setProperty("menu priority", 190);
connect(m_action, SIGNAL(triggered()), SLOT(showDialog()));
}
NetworkDatabases::~NetworkDatabases() {}
QList<QAction*> NetworkDatabases::actions() const
{
return QList<QAction*>() << m_action;
}
QStringList NetworkDatabases::menuPath(QAction*) const
{
return QStringList() << tr("&File") << tr("&Import");
}
void NetworkDatabases::setMolecule(QtGui::Molecule* mol)
{
m_molecule = mol;
}
bool NetworkDatabases::readMolecule(QtGui::Molecule& mol)
{
if (m_moleculeData.isEmpty() || m_moleculeName.isEmpty())
return false;
bool readOK = Io::FileFormatManager::instance().readString(
mol, m_moleculeData.data(), "sdf");
if (readOK) // worked, so set the filename
mol.setData("name", m_moleculeName.toStdString());
return readOK;
}
void NetworkDatabases::showDialog()
{
if (!m_network) {
m_network = new QNetworkAccessManager(this);
connect(m_network, SIGNAL(finished(QNetworkReply*)), this,
SLOT(replyFinished(QNetworkReply*)));
}
// Prompt for a chemical structure name
bool ok;
QString structureName = QInputDialog::getText(
qobject_cast<QWidget*>(parent()), tr("Chemical Name"),
tr("Chemical structure to download."), QLineEdit::Normal, "", &ok);
if (!ok || structureName.isEmpty())
return;
// Hard coding the NIH resolver download URL - this could be used for other
// services
m_network->get(
QNetworkRequest(QUrl("https://cactus.nci.nih.gov/chemical/structure/" +
structureName + "/file?format=sdf&get3d=true")));
m_moleculeName = structureName;
if (!m_progressDialog) {
m_progressDialog = new QProgressDialog(qobject_cast<QWidget*>(parent()));
}
m_progressDialog->setLabelText(tr("Querying for %1").arg(structureName));
m_progressDialog->setRange(0, 0);
m_progressDialog->show();
}
void NetworkDatabases::replyFinished(QNetworkReply* reply)
{
m_progressDialog->hide();
// Read in all the data
if (!reply->isReadable()) {
QMessageBox::warning(qobject_cast<QWidget*>(parent()),
tr("Network Download Failed"),
tr("Network timeout or other error."));
reply->deleteLater();
return;
}
m_moleculeData = reply->readAll();
// Check if the file was successfully downloaded
if (m_moleculeData.contains("Error report") ||
m_moleculeData.contains("Page not found (404)")) {
QMessageBox::warning(
qobject_cast<QWidget*>(parent()), tr("Network Download Failed"),
tr("Specified molecule could not be found: %1").arg(m_moleculeName));
reply->deleteLater();
return;
}
emit moleculeReady(1);
reply->deleteLater();
}
} // namespace Avogadro::QtPlugins
|
