// Select a variable of the specified type from the zmatrix provided
Variable* AtenSelectVariable::selectVariable(ZMatrix* zmat, int vartype, Variable* currentVar, bool currentNegate)
{
// Check source
if (zmat == NULL) return NULL;
zMatrix_ = zmat;
// Clear list and repopulate with variables of the correct type
QTableWidgetItem *item;
int count, nvars;
TreeNode* vars;
// Get number of relevant variables of specified type, and start of list...
variableType_ = vartype;
switch (variableType_)
{
case (0):
nvars = zmat->nDistances();
vars = zmat->distances();
break;
case (1):
nvars = zmat->nAngles();
vars = zmat->angles();
break;
case (2):
nvars = zmat->nTorsions();
vars = zmat->torsions();
break;
default:
printf("Internal Error: Specified vartype given to AtenSelectVariable::selectVariable is unrecognised.\n");
return NULL;
break;
}
// Clear and update list
refreshing_ = true;
ui.VariableTable->clear();
ui.VariableTable->setHorizontalHeaderLabels(QStringList() << "Variable" << "Current Value");
ui.VariableTable->setRowCount(nvars);
ReturnValue rv;
count = 0;
for (TreeNode* v = vars; v != NULL; v = v->next)
{
Variable* var = (Variable*) v;
// Set variable name
item = new QTableWidgetItem(var->name());
ui.VariableTable->setItem(count, 0, item);
// Set value
v->execute(rv);
item = new QTableWidgetItem(rv.asString());
ui.VariableTable->setItem(count, 1, item);
// Select?
if (currentVar == var) ui.VariableTable->setCurrentItem(item);
count ++;
}
for (count=0; count<2; count++) ui.VariableTable->resizeColumnToContents(count);
ui.NegateCheck->setChecked(currentNegate);
refreshing_ = false;
// Execute the dialog and check on the result
return (exec() == 1 ? selectedVariable_ : NULL);
}
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;
}
// Set desired value
bool GlyphVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("GlyphVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Glyph type.\n", i);
Messenger::exit("GlyphVariable::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("GlyphVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
Glyph* ptr = (Glyph*) sourcerv.asPointer(VTypes::GlyphData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::GlyphData));
result = false;
}
if (result) switch (acc)
{
case (GlyphVariable::Rotated):
if (newValue.asInteger() == 0) ptr->resetRotation();
break;
case (GlyphVariable::Rotation):
ptr->setRotationElement( ((arrayIndex-1)/3)*4 + (arrayIndex-1)%3, newValue.asDouble());
break;
case (GlyphVariable::Selected):
ptr->setSelected(newValue.asBool());
break;
case (GlyphVariable::Solid):
ptr->setSolid(newValue.asBool());
break;
case (GlyphVariable::Text):
ptr->setText(newValue.asString());
break;
case (GlyphVariable::Visible):
ptr->setVisible(newValue.asBool());
break;
default:
printf("GlyphVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("GlyphVariable::setAccessor");
return result;
}
// 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;
}
// Set desired value
bool BondVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("BondVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for Bond type.\n", i);
Messenger::exit("BondVariable::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("BondVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
Bond* ptr = (Bond*) sourcerv.asPointer(VTypes::BondData, result);
Bond::BondType bt;
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::BondData));
result = false;
}
Model* ptrParent = ptr->atomI()->parent();
if (result) switch (acc)
{
case (BondVariable::Type):
bt = Bond::bondType(newValue.asString(), true);
if (bt == Bond::nBondTypes) break;
ptrParent->changeBond(ptr, bt);
break;
default:
printf("BondVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("BondVariable::setAccessor");
return result;
}
// Set desired value
bool ForcefieldBoundVariable::setAccessor(int i, ReturnValue& sourcerv, ReturnValue& newValue, bool hasArrayIndex, int arrayIndex)
{
Messenger::enter("ForcefieldBoundVariable::setAccessor");
// Cast 'i' into Accessors enum value
if ((i < 0) || (i >= nAccessors))
{
printf("Internal Error: Accessor id %i is out of range for ForcefieldBound type.\n", i);
Messenger::exit("ForcefieldBoundVariable::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("ForcefieldBoundVariable::setAccessor");
return false;
}
// Get current data from ReturnValue
ForcefieldBound* ptr = (ForcefieldBound*) sourcerv.asPointer(VTypes::ForcefieldBoundData, result);
if ((!result) || (ptr == NULL))
{
Messenger::print("Invalid (NULL) %s reference encountered.", VTypes::dataType(VTypes::ForcefieldBoundData));
result = false;
}
int n;
if (result) switch (acc)
{
case (ForcefieldBoundVariable::Data):
if ((newValue.arraySize() != -1) && (newValue.arraySize() <= MAXFFPARAMDATA)) for (n=0; n<newValue.arraySize(); ++n) ptr->setParameter(n, newValue.asDouble(n, result));
else if (hasArrayIndex) ptr->setParameter(arrayIndex-1, newValue.asDouble());
else for (n=0; n<MAXFFPARAMDATA; ++n) ptr->setParameter(n, newValue.asDouble());
break;
case (ForcefieldBoundVariable::EScale):
if (ptr->type() != ForcefieldBound::TorsionInteraction)
{
Messenger::print("Tried to set the 1-4 coulombic scale factor for a non-torsion bound interaction.");
result = false;
}
else ptr->setElecScale( newValue.asDouble() );
break;
case (ForcefieldBoundVariable::Form):
result = ptr->setForm(newValue.asString());
break;
case (ForcefieldBoundVariable::TypeNames):
if ((newValue.arraySize() != -1) && (newValue.arraySize() <= MAXFFBOUNDTYPES)) for (n=0; n<newValue.arraySize(); ++n) ptr->setTypeName(n, newValue.asString(n, result));
else if (hasArrayIndex) ptr->setTypeName(arrayIndex-1, newValue.asString());
else for (n=0; n<MAXFFBOUNDTYPES; ++n) ptr->setTypeName(n, newValue.asString());
break;
case (ForcefieldBoundVariable::VScale):
if (ptr->type() != ForcefieldBound::TorsionInteraction)
{
Messenger::print("Tried to set the 1-4 coulombic scale factor for a non-torsion bound interaction.");
result = false;
}
else ptr->setVdwScale( newValue.asDouble() );
break;
default:
printf("ForcefieldBoundVariable::setAccessor doesn't know how to use member '%s'.\n", qPrintable(accessorData[acc].name));
result = false;
break;
}
Messenger::exit("ForcefieldBoundVariable::setAccessor");
return result;
}
// Get part of string before specified character
bool Commands::function_BeforeStr(CommandNode* c, Bundle& obj, ReturnValue& rv)
{
rv.set( c->argc(0).section(c->argc(1), 0, 0) ); // ATEN2 TODO Test this
if (c->hasArg(2) && c->argb(2) && (rv.asString()[0] == '\0')) rv.set(c->argc(0));
return true;
}
