// Retrieve desired value
bool BasisShellVariable::retrieveAccessor(int i, ReturnValue& rv, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("BasisShellVariable::retrieveAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for BasisShell type.\n", i);
Messenger::exit("BasisShellVariable::retrieveAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given
if ((accessorData[i].arraySize == 0) && hasArrayIndex)
{
Messenger::print("Error: Unnecessary array index provided for member '%s'.", qPrintable(accessorData[i].name));
Messenger::exit("BasisShellVariable::retrieveAccessor");
return false;
}
else if ((accessorData[i].arraySize > 0) && (hasArrayIndex))
{
if ((arrayIndex < 1) || (arrayIndex > accessorData[i].arraySize))
{
Messenger::print("Error: Array index out of bounds for member '%s' (%i, range is 1-%i).", qPrintable(accessorData[i].name), arrayIndex, accessorData[i].arraySize);
Messenger::exit("BasisShellVariable::retrieveAccessor");
return false;
}
}
// Get current data from ReturnValue
bool result = true;
BasisShell* ptr = (BasisShell*) rv.asPointer(VTypes::BasisShellData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::BasisShellData));
result = false;
}
if (result) switch (acc)
{
case (BasisShellVariable::AtomId):
rv.set(ptr->atomId()+1);
break;
case (BasisShellVariable::Primitives):
if ((arrayIndex < 1) || (arrayIndex > ptr->nPrimitives()))
{
Messenger::print("Array index [%i] is out of range for 'primitives' member.", arrayIndex);
result = false;
}
else rv.set(VTypes::BasisPrimitiveData, ptr->primitive(arrayIndex-1));
break;
case (BasisShellVariable::Type):
rv.set(BasisShell::basisShellType(ptr->type()));
break;
default:
printf("Internal Error: Access to member '%s' has not been defined in BasisShellVariable.\n", qPrintable(accessorData[i].name));
result = false;
break;
}
Messenger::exit("BasisShellVariable::retrieveAccessor");
return result;
}
ATEN_USING_NAMESPACE
// Get part of string before specified character/string
bool Commands::function_AfterStr(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
rv.set(c->argc(0).section(c->argc(1), 1)); // ATEN2 TODO Test this
if (c->hasArg(2) && c->argb(2) && (rv.asString()[0] == '\0')) rv.set(c->argc(0));
return true;
}
void TestCaller::callMegaString()
{
QMutexLocker locker(&mutex);
qDebug() << "Iteration!" << this << thread() << QThread::currentThread();
ReturnValue ret = largeValues(megaString);
QString value = ret.isError() ? ret.errString() : ret.toString();
if (value != megaString)
qFatal(qPrintable(QString("ERROR: Malformed megastring: %1 (%2)").arg(value).arg(ret.errString())));
}
void AtenPrefs::spotlightSpecularChanged()
{
// Get and store new colour
ReturnValue rv;
bool success;
ui.SpotlightSpecularColourButton->callPopupMethod("currentColour", rv);
prefs.setSpotlightColour(Prefs::SpecularComponent, rv.asDouble(0, success), rv.asDouble(1, success), rv.asDouble(2, success));
parent_.updateWidgets();
}
// Retrieve desired value
bool WidgetVariable::retrieveAccessor(int i, ReturnValue& rv, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("WidgetVariable::retrieveAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Aten type.\n", i);
Messenger::exit("WidgetVariable::retrieveAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given
if ((accessorData[i].arraySize == 0) && hasArrayIndex)
{
Messenger::print("Error: Unnecessary array index provided for member '%s'.", qPrintable(accessorData[i].name));
Messenger::exit("WidgetVariable::retrieveAccessor");
return false;
}
else if ((accessorData[i].arraySize > 0) && (hasArrayIndex))
{
if ((arrayIndex < 1) || (arrayIndex > accessorData[i].arraySize))
{
Messenger::print("Error: Array index out of bounds for member '%s' (%i, range is 1-%i).", qPrintable(accessorData[i].name), arrayIndex, accessorData[i].arraySize);
Messenger::exit("WidgetVariable::retrieveAccessor");
return false;
}
}
// Variables used in retrieval
bool result = true;
TreeGuiWidget* ptr = (TreeGuiWidget*) rv.asPointer(VTypes::WidgetData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::WidgetData));
result = false;
}
if (result) switch (acc)
{
case (WidgetVariable::Enabled):
rv.set(ptr->enabled());
break;
case (WidgetVariable::VerticalFill):
rv.set(ptr->qtWidgetObject() == NULL ? false : ptr->qtWidgetObject()->autoFillVertical());
break;
case (WidgetVariable::Visible):
rv.set(ptr->visible());
break;
default:
printf("Internal Error: Access to member '%s' has not been defined in WidgetVariable.\n", qPrintable(accessorData[i].name));
result = false;
break;
}
Messenger::exit("WidgetVariable::retrieveAccessor");
return result;
}
void AtenPrefs::on_ElementList_currentRowChanged(int row)
{
// Update the info for the current element
ui.ElementNameLabel->setText(ElementMap::name(row));
ui.ElementSymbolLabel->setText(ElementMap::symbol(row));
ui.ElementMassLabel->setText(QString::number(ElementMap::atomicMass(row)));
ui.ElementRadiusSpin->setValue(ElementMap::atomicRadius(row));
ReturnValue rv;
rv.setArray(VTypes::DoubleData, ElementMap::colour(row), 4);
ui.ElementColourButton->callPopupMethod("setCurrentColour", rv);
}
// Convert string to integer number
bool Commands::function_AToI(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
static QRegularExpression re("[\\d.\\-eE]+");
QRegularExpressionMatch match = re.match(c->argc(0));
if (match.hasMatch()) rv.set( match.captured(0).toInt() );
else
{
Messenger::warn("Couldn't convert '%s' to an integer number.\n", qPrintable(c->argc(0)));
rv.reset();
}
return true;
}
// Retrieve desired value
bool MatrixVariable::retrieveAccessor(int i, ReturnValue& rv, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("MatrixVariable::retrieveAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Matrix type.\n", i);
Messenger::exit("MatrixVariable::retrieveAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given
if (hasArrayIndex)
{
Messenger::print("Error: Unnecessary array index provided for member '%s'.", qPrintable(accessorData[i].name));
Messenger::exit("MatrixVariable::retrieveAccessor");
return false;
}
// Get current data from ReturnValue
bool result = true;
Matrix m = rv.asMatrix(result);
if (result) switch (acc)
{
case (MatrixVariable::Determinant):
rv.set(m.determinant());
break;
case (MatrixVariable::XX):
case (MatrixVariable::XY):
case (MatrixVariable::XZ):
case (MatrixVariable::XW):
case (MatrixVariable::YX):
case (MatrixVariable::YY):
case (MatrixVariable::YZ):
case (MatrixVariable::YW):
case (MatrixVariable::ZX):
case (MatrixVariable::ZY):
case (MatrixVariable::ZZ):
case (MatrixVariable::ZW):
case (MatrixVariable::WX):
case (MatrixVariable::WY):
case (MatrixVariable::WZ):
case (MatrixVariable::WW):
rv.set(m[acc-MatrixVariable::XX]);
break;
default:
printf("Internal Error: Access to member '%s' has not been defined in MatrixVariable.\n", qPrintable(accessorData[i].name));
result = false;
break;
}
Messenger::exit("MatrixVariable::retrieveAccessor");
return result;
}
// Return string based on supplied format and arguments
bool Commands::function_ToA(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
Format* fmt = c->createFormat(0,1);
if (fmt == NULL)
{
printf("Error - No format defined in 'toa' command.\n");
return false;
}
bool result = fmt->writeToString();
if (result) rv.set(fmt->string());
else rv.reset();
return result;
}
void AtenPrefs::elementColourChanged()
{
// Get selected element
int el = ui.ElementList->currentRow();
if (el == -1) return;
// Get and store new colour
ReturnValue rv;
bool success;
ui.ElementColourButton->callPopupMethod("currentColour", rv);
ElementMap::setColour(el, rv.asDouble(0, success), rv.asDouble(1, success), rv.asDouble(2, success), rv.asDouble(3, success));
updateAfterViewPrefs();
}
// Set desired value
bool MatrixVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("MatrixVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Matrix type.\n", i);
Messenger::exit("MatrixVariable::setAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given to original accessor, and nature of new value
bool result = checkAccessorArrays(accessorData[acc], newValue, hasArrayIndex, arrayIndex);
if (!result)
{
Messenger::exit("MatrixVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
Matrix& m = sourcerv.matrix();
if (result) switch (acc)
{
case (MatrixVariable::XX):
case (MatrixVariable::XY):
case (MatrixVariable::XZ):
case (MatrixVariable::XW):
case (MatrixVariable::YX):
case (MatrixVariable::YY):
case (MatrixVariable::YZ):
case (MatrixVariable::YW):
case (MatrixVariable::ZX):
case (MatrixVariable::ZY):
case (MatrixVariable::ZZ):
case (MatrixVariable::ZW):
case (MatrixVariable::WX):
case (MatrixVariable::WY):
case (MatrixVariable::WZ):
case (MatrixVariable::WW):
m[acc-MatrixVariable::XX] = newValue.asDouble(result);
break;
default:
printf("MatrixVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("MatrixVariable::setAccessor");
return result;
}
// Perform desired function
bool ForcefieldBoundVariable::performFunction(int i, ReturnValue& rv, TreeNode* node)
{
Messenger::enter("ForcefieldBoundVariable::performFunction");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nFunctions))
{
printf("Internal Error: FunctionAccessor id %i is out of range for ForcefieldBound type.\n", i);
Messenger::exit("ForcefieldBoundVariable::performFunction");
return false;
}
// Get current data from ReturnValue
bool result = true;
ForcefieldBound* ptr = (ForcefieldBound*) rv.asPointer(VTypes::ForcefieldBoundData, result);
int id;
if (result) switch (i)
{
case (ForcefieldBoundVariable::Parameter):
switch (ptr->type())
{
case (ForcefieldBound::BondInteraction):
case (ForcefieldBound::UreyBradleyInteraction):
id = BondFunctions::bondParameter(ptr->bondForm(), node->argc(0), true);
if (id == BondFunctions::functionData[ptr->bondForm()].nParameters) result = false;
else rv.set(ptr->parameter(id));
break;
case (ForcefieldBound::AngleInteraction):
id = AngleFunctions::angleParameter(ptr->angleForm(), node->argc(0), true);
if (id == AngleFunctions::functionData[ptr->angleForm()].nParameters) result = false;
else rv.set(ptr->parameter(id));
break;
case (ForcefieldBound::TorsionInteraction):
case (ForcefieldBound::ImproperInteraction):
id = TorsionFunctions::torsionParameter(ptr->torsionForm(), node->argc(0), true);
if (id == TorsionFunctions::functionData[ptr->torsionForm()].nParameters) result = false;
else rv.set(ptr->parameter(id));
break;
default:
break;
}
break;
default:
printf("Internal Error: Access to function '%s' has not been defined in ForcefieldBoundVariable.\n", qPrintable(functionData[i].name));
result = false;
break;
}
Messenger::exit("ForcefieldBoundVariable::performFunction");
return result;
}
void List<T>::shift(ContextType ctx, ObjectType this_object, size_t argc, const ValueType arguments[], ReturnValue &return_value) {
validate_argument_count(argc, 0);
auto list = get_internal<T, ListClass<T>>(this_object);
if (list->size() == 0) {
list->verify_in_transaction();
return_value.set_undefined();
}
else {
auto realm_object = realm::Object(list->get_realm(), list->get_object_schema(), list->get(0));
return_value.set(RealmObject<T>::create_instance(ctx, realm_object));
list->remove(0);
}
}
// Set desired value
bool WidgetVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("WidgetVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Aten type.\n", i);
Messenger::exit("WidgetVariable::setAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given to original accessor, and nature of new value
bool result = checkAccessorArrays(accessorData[acc], newValue, hasArrayIndex, arrayIndex);
if (!result)
{
Messenger::exit("WidgetVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
TreeGuiWidget* ptr = (TreeGuiWidget*) sourcerv.asPointer(VTypes::WidgetData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::WidgetData));
result = false;
}
switch (acc)
{
case (WidgetVariable::Enabled):
ptr->setEnabled(newValue.asBool());
if (ptr->qtWidgetObject()) ptr->qtWidgetObject()->updateQt();;
break;
case (WidgetVariable::VerticalFill):
if (ptr->qtWidgetObject()) ptr->qtWidgetObject()->setAutoFillVertical(newValue.asBool());
break;
case (WidgetVariable::Visible):
ptr->setVisible(newValue.asBool());
if (ptr->qtWidgetObject()) ptr->qtWidgetObject()->updateQt();;
break;
default:
printf("WidgetVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("WidgetVariable::setAccessor");
return result;
}
// Return value of node
bool MatrixVariable::execute(ReturnValue& rv)
{
// If this matrix is a constant, read the nine stored expressions to recreate it
if (readOnly_) reCreate();
rv.set(matrixData_);
return true;
}
// Replace characters in supplied string
bool Commands::function_ReplaceChars(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
QString result = c->argc(0);
for (int n=0; n<c->argc(1).length(); ++n) result = result.replace(c->argc(1).at(n), c->argc(2));
rv.set(result);
return true;
}
// Call named method associated to popup
bool ElementTablePopup::callMethod(QString methodName, ReturnValue& rv)
{
bool result = true;
if (methodName == "TEST") return true;
else if (methodName == "currentElement")
{
rv = currentElement_;
return true;
}
else if (methodName == "setCurrentElement")
{
currentElement_ = rv.asInteger();
// Set icon on parent button
parentMenuButton()->setIcon(ElementMap::icon(currentElement_));
return true;
}
else if (methodName == "hideEvent")
{
return true;
}
else
{
printf("No method called '%s' is available in this popup.\n", qPrintable(methodName));
result = false;
}
return result;
}
// Add next gridpoint in sequence
bool Commands::function_AddNextGridPoint(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
obj.g->setNextData(c->argd(0));
rv.reset();
return true;
}
void List<T>::splice(ContextType ctx, ObjectType this_object, size_t argc, const ValueType arguments[], ReturnValue &return_value) {
validate_argument_count_at_least(argc, 1);
auto list = get_internal<T, ListClass<T>>(this_object);
size_t size = list->size();
long index = std::min<long>(Value::to_number(ctx, arguments[0]), size);
if (index < 0) {
index = std::max<long>(size + index, 0);
}
size_t remove;
if (argc < 2) {
remove = size - index;
}
else {
remove = std::max<long>(Value::to_number(ctx, arguments[1]), 0);
remove = std::min<long>(remove, size - index);
}
std::vector<ValueType> removed_objects;
removed_objects.reserve(remove);
for (size_t i = 0; i < remove; i++) {
auto realm_object = realm::Object(list->get_realm(), list->get_object_schema(), list->get(index));
removed_objects.push_back(RealmObject<T>::create_instance(ctx, realm_object));
list->remove(index);
}
for (size_t i = 2; i < argc; i++) {
list->insert(ctx, arguments[i], index + i - 2);
}
return_value.set(Object::create_array(ctx, removed_objects));
}
// Set visibility of grid data
bool Commands::function_GridVisible(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
if (c->hasArg(0)) obj.g->setVisible(c->argb(0));
rv.set(obj.g->isVisible());
return true;
}
// Set whether 2D grid uses data value as height component
bool Commands::function_GridUseZ(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
if (c->hasArg(0)) obj.g->setUseDataForZ(c->argb(0));
rv.set(obj.g->useDataForZ());
return true;
}
// Set view percentage for secondary surface
bool Commands::function_GridViewPercentageSecondary(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
if (c->hasArg(0)) obj.g->setSecondaryCutoffAsViewPercentage(c->argd(0), c->hasArg(1) ? c->argb(1) : false);
rv.set((obj.g->partialSecondarySum() / obj.g->totalAbsoluteSum())*100.0);
return true;
}
// Set whether grid is periodic
bool Commands::function_GridPeriodic(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
obj.g->setPeriodic(c->argb(0));
rv.reset();
return true;
}
// Add grid point data at specified indices
bool Commands::function_AddGridPoint(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
Vec3<int> veci = c->arg3i(0);
obj.g->setData(veci.x-1, veci.y-1, veci.z-1, c->argd(3));
rv.reset();
return true;
}
// Create new grid in the current model
bool Commands::function_NewGrid(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::ModelPointer)) return false;
obj.g = aten_.currentModel()->addGrid();
obj.g->setName(c->argc(0).trimmed());
rv.set(VTypes::GridData, obj.g);
return true;
}
// Initialise grid, setting extent of grid (number of points in each direction)
bool Commands::function_InitialiseGrid(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
Grid::GridType gt = Grid::gridType(c->argc(0), true);
if (gt == Grid::nGridTypes) return false;
rv.set(obj.g->initialise(gt, c->arg3i(1)));
return true;
}
// Set secondary grid cutoff
bool Commands::function_GridCutoffSecondary(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
obj.g->setLowerSecondaryCutoff(c->argd(0));
if (c->hasArg(1)) obj.g->setUpperSecondaryCutoff(c->argd(1));
rv.reset();
return true;
}
// Set negative colour for grid
bool Commands::function_GridColourSecondary(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
if (c->hasArg(3)) obj.g->setSecondaryColour(c->argd(0), c->argd(1), c->argd(2), c->argd(3));
else obj.g->setSecondaryColour(c->argd(0), c->argd(1), c->argd(2));
rv.reset();
return true;
}
// Set transparency of primary and secondary grid surfaces
bool Commands::function_GridAlpha(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
if (obj.notifyNull(Bundle::GridPointer)) return false;
obj.g->setPrimaryAlpha(c->argGLf(0));
obj.g->setSecondaryAlpha(c->argGLf(0));
rv.reset();
return true;
}
// Set desired value
bool BasisShellVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("BasisShellVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for BasisShell type.\n", i);
Messenger::exit("BasisShellVariable::setAccessor");
return false;
}
Accessors acc = (Accessors) i;
// Check for correct lack/presence of array index given to original accessor, and nature of new value
bool result = checkAccessorArrays(accessorData[acc], newValue, hasArrayIndex, arrayIndex);
if (!result)
{
Messenger::exit("BasisShellVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
BasisShell* ptr = (BasisShell*) sourcerv.asPointer(VTypes::BasisShellData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::BasisShellData));
result = false;
}
BasisShell::BasisShellType bft;
if (result) switch (acc)
{
case (BasisShellVariable::AtomId):
ptr->setAtomId( newValue.asInteger() - 1);
break;
case (BasisShellVariable::Type):
bft = BasisShell::basisShellType( newValue.asString() );
if (bft == BasisShell::nBasisShellTypes) result = false;
else ptr->setType(bft);
break;
default:
printf("BasisShellVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("BasisShellVariable::setAccessor");
return result;
}