// Set value of variable
bool MatrixVariable::set(ReturnValue& rv)
{
if (readOnly_)
{
Messenger::print("A constant value (in this case a matrix) cannot be assigned to.");
return false;
}
bool success = false;
if (rv.arraySize() == -1) matrixData_ = rv.asMatrix(success);
else if (rv.arraySize() == 9)
{
matrixData_.setIdentity();
for (int n=0; n<9; ++n)
{
matrixData_[n/3*4+n%3] = rv.asDouble(n, success);
if (!success) break;
}
}
else if (rv.arraySize() == 16)
{
for (int n=0; n<16; ++n)
{
matrixData_[n] = rv.asDouble(n, success);
if (!success) break;
}
}
else
{
Messenger::print("Error: Array assigned to matrix variable must contain nine or sixteen elements.");
success = false;
}
return success;
}
// 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;
}