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WIP: Cache Open Babel formats, force fields and charges #1790

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WIP: Cache Open Babel formats, force fields and charges #1790

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102 changes: 97 additions & 5 deletions avogadro/qtplugins/openbabel/openbabel.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,28 @@ using Avogadro::QtGui::Molecule;

namespace Avogadro::QtPlugins {

// helper to serialize a QMultiMap<QString, QString> to a QStringList
static QStringList serialize(const QMultiMap<QString, QString>& map)
{
QStringList result;
for (auto it = map.begin(), itEnd = map.end(); it != itEnd; ++it) {
qDebug() << " serialize: " << it.key() << it.value();
result << it.key() << it.value();
}
return result;
}

// helper to deserialize a QStringList to a QMultiMap<QString, QString>
static QMultiMap<QString, QString> deserialize(const QStringList& list)
{
QMultiMap<QString, QString> result;
for (int i = 0; i < list.size(); i += 2) {
qDebug() << " deserialize: " << list[i] << list[i + 1];
result.insert(list[i], list[i + 1]);
}
return result;
}

OpenBabel::OpenBabel(QObject* p)
: ExtensionPlugin(p), m_molecule(nullptr), m_process(new OBProcess(this)),
m_readFormatsPending(true), m_writeFormatsPending(true),
Expand Down Expand Up @@ -84,11 +106,7 @@ OpenBabel::OpenBabel(QObject* p)
connect(action, SIGNAL(triggered()), SLOT(onRemoveHydrogens()));
m_actions.push_back(action);

refreshReadFormats();
refreshWriteFormats();
refreshForceFields();
refreshCharges();

// check if we need to refresh data or we can use the cache
QString info = openBabelInfo();
if (info.isEmpty()) {
qWarning() << tr("%1 not found! Disabling Open Babel plugin actions.")
Expand All @@ -98,6 +116,65 @@ OpenBabel::OpenBabel(QObject* p)
} else {
qDebug() << OBProcess().obabelExecutable() << " found: " << info;
}

QSettings settings;
// these have no default -- because if they're not set, we'll use the system
QString obabelExecutable = settings.value("openbabel/executable").toString();
QString obabelInfo = settings.value("openbabel/info").toString();
bool useCache = false;
if (obabelExecutable.isEmpty() || obabelInfo.isEmpty()) {
settings.setValue("openbabel/executable", OBProcess().obabelExecutable());
settings.setValue("openbabel/info", info);
// no cache
} else {
if (obabelExecutable == OBProcess().obabelExecutable() &&
obabelInfo == info) {
useCache = true;
} else {
// update and refresh the cache
settings.setValue("openbabel/executable", OBProcess().obabelExecutable());
settings.setValue("openbabel/info", info);
}
}

if (useCache) {
// we can use the cache
qDebug() << "Using Open Babel cache.";
QStringList value;

value = settings.value("openbabel/readFormats").toStringList();
if (!value.isEmpty()) {
m_readFormats = deserialize(value);
m_readFormatsPending = false;
} else {
refreshReadFormats();
}

value = settings.value("openbabel/writeFormats").toStringList();
if (!value.isEmpty()) {
m_writeFormats = deserialize(value);
m_writeFormatsPending = false;
} else {
refreshWriteFormats();
}

value = settings.value("openbabel/forceFields").toStringList();
if (!value.isEmpty())
m_forceFields = deserialize(value);
else
refreshForceFields();

value = settings.value("openbabel/charges").toStringList();
if (!value.isEmpty())
m_charges = deserialize(value);
else
refreshCharges();
} else { // no cache
refreshReadFormats();
refreshWriteFormats();
refreshForceFields();
refreshCharges();
}
}

OpenBabel::~OpenBabel() {}
Expand Down Expand Up @@ -270,6 +347,9 @@ void OpenBabel::handleReadFormatUpdate(const QMultiMap<QString, QString>& fmts)

emit fileFormatsReady();
}
// save the cache
QSettings settings;
settings.setValue("openbabel/readFormats", serialize(m_readFormats));
}

void OpenBabel::refreshWriteFormats()
Expand Down Expand Up @@ -306,6 +386,10 @@ void OpenBabel::handleWriteFormatUpdate(const QMultiMap<QString, QString>& fmts)
qDebug() << "Setting default format to cjson.";
}
}

// save the cache
QSettings settings;
settings.setValue("openbabel/writeFormats", serialize(m_writeFormats));
}

void OpenBabel::refreshForceFields()
Expand All @@ -328,6 +412,10 @@ void OpenBabel::handleForceFieldsUpdate(
proc->deleteLater();

m_forceFields = ffMap;

// save the cache
QSettings settings;
settings.setValue("openbabel/forceFields", serialize(m_forceFields));
}

void OpenBabel::refreshCharges()
Expand Down Expand Up @@ -359,6 +447,10 @@ void OpenBabel::handleChargesUpdate(
Calc::ChargeManager::instance().registerModel(model);
}
}

// save
QSettings settings;
settings.setValue("openbabel/charges", serialize(m_charges));
}

void OpenBabel::onConfigureGeometryOptimization()
Expand Down
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