/** handle the input parameters and build target workspace description as function of input parameters
* @param spws shared pointer to target MD workspace (just created or already existing)
* @param QModReq -- mode to convert momentum
* @param dEModReq -- mode to convert energy
* @param otherDimNames -- the vector of additional dimensions names (if any)
* @param dimMin -- the vector of minimal values for all dimensions of the workspace; on input it is copied from the algorithm parameters, on output
it is defined from MD workspace of matrix workspace depending on how well input parameters are defined
* @param dimMax -- the vector of maximal values for all dimensions of the workspace; is set up similarly to dimMin
* @param QFrame -- in Q3D case this describes target coordinate system and is ignored in any other caste
* @param convertTo_ -- The parameter describing Q-scaling transformations
* @param targWSDescr -- the resulting class used to interpret all parameters together and used to describe selected transformation.
*/
bool ConvertToMD::buildTargetWSDescription(API::IMDEventWorkspace_sptr spws,const std::string &QModReq,const std::string &dEModReq,const std::vector<std::string> &otherDimNames,
std::vector<double> &dimMin, std::vector<double> &dimMax,
const std::string &QFrame,const std::string &convertTo_,MDEvents::MDWSDescription &targWSDescr)
{
// ------- Is there need to create new output workspace?
bool createNewTargetWs =doWeNeedNewTargetWorkspace(spws);
if (createNewTargetWs )
{
targWSDescr.m_buildingNewWorkspace = true;
// find min-max dimensions values -- either take them from input parameters or identify the defaults if input parameters are not defined
this->findMinMax(m_InWS2D,QModReq,dEModReq,QFrame,convertTo_,otherDimNames,dimMin,dimMax);
}
else // get min/max from existing MD workspace ignoring input min/max values
{
targWSDescr.m_buildingNewWorkspace = false;
size_t NDims = spws->getNumDims();
dimMin.resize(NDims);
dimMax.resize(NDims);
for(size_t i=0;i<NDims;i++)
{
const Geometry::IMDDimension *pDim = spws->getDimension(i).get();
dimMin[i] = pDim->getMinimum();
dimMax[i] = pDim->getMaximum();
}
}
// verify that the number min/max values is equivalent to the number of dimensions defined by properties and min is less max
targWSDescr.setMinMax(dimMin,dimMax);
targWSDescr.buildFromMatrixWS(m_InWS2D,QModReq,dEModReq,otherDimNames);
bool LorentzCorrections = getProperty("LorentzCorrection");
targWSDescr.setLorentsCorr(LorentzCorrections);
// instantiate class, responsible for defining Mslice-type projection
MDEvents::MDWSTransform MsliceProj;
//identify if u,v are present among input parameters and use defaults if not
std::vector<double> ut = getProperty("UProj");
std::vector<double> vt = getProperty("VProj");
std::vector<double> wt = getProperty("WProj");
try
{
// otherwise input uv are ignored -> later it can be modified to set ub matrix if no given, but this may over-complicate things.
MsliceProj.setUVvectors(ut,vt,wt);
}
catch(std::invalid_argument &)
{ g_log.error() << "The projections are coplanar. Will use defaults [1,0,0],[0,1,0] and [0,0,1]" << std::endl; }
if(createNewTargetWs)
{
// check if we are working in powder mode
// set up target coordinate system and identify/set the (multi) dimension's names to use
targWSDescr.m_RotMatrix = MsliceProj.getTransfMatrix(targWSDescr,QFrame,convertTo_);
}
else // user input is mainly ignored and everything is in old MD workspace
{
// dimensions are already build, so build MDWS description from existing workspace
MDEvents::MDWSDescription oldWSDescr;
oldWSDescr.buildFromMDWS(spws);
// some conversion parameters can not be defined by the target workspace. They have to be retrieved from the input workspace
// and derived from input parameters.
oldWSDescr.setUpMissingParameters(targWSDescr);
// set up target coordinate system and the dimension names/units
oldWSDescr.m_RotMatrix = MsliceProj.getTransfMatrix(oldWSDescr,QFrame,convertTo_);
// check inconsistencies, if the existing workspace can be used as target workspace.
oldWSDescr.checkWSCorresponsMDWorkspace(targWSDescr);
// reset new ws description name
targWSDescr =oldWSDescr;
}
return createNewTargetWs;
}
/** handle the input parameters and build target workspace description as
function of input parameters
* @param spws shared pointer to target MD workspace (just created or already
existing)
* @param QModReq -- mode to convert momentum
* @param dEModReq -- mode to convert energy
* @param otherDimNames -- the vector of additional dimensions names (if any)
* @param dimMin -- the vector of minimal values for all dimensions of the
workspace; on input it is copied from the algorithm parameters, on output
it is defined from MD workspace of matrix workspace depending on how well input
parameters are defined
* @param dimMax -- the vector of maximal values for all dimensions of the
workspace; is set up similarly to dimMin
* @param QFrame -- in Q3D case this describes target coordinate system and
is ignored in any other case
* @param convertTo_ -- The parameter describing Q-scaling transformations
* @param targWSDescr -- the resulting class used to interpret all parameters
together and used to describe selected transformation.
*/
bool ConvertToMD::buildTargetWSDescription(
API::IMDEventWorkspace_sptr spws, const std::string &QModReq,
const std::string &dEModReq, const std::vector<std::string> &otherDimNames,
std::vector<double> &dimMin, std::vector<double> &dimMax,
const std::string &QFrame, const std::string &convertTo_,
MDAlgorithms::MDWSDescription &targWSDescr) {
// ------- Is there need to create new output workspace?
bool createNewTargetWs = doWeNeedNewTargetWorkspace(spws);
std::vector<int> split_into;
if (createNewTargetWs) {
targWSDescr.m_buildingNewWorkspace = true;
// find min-max dimensions values -- either take them from input parameters
// or identify the defaults if input parameters are not defined
this->findMinMax(m_InWS2D, QModReq, dEModReq, QFrame, convertTo_,
otherDimNames, dimMin, dimMax);
// set number of bins each dimension split into.
split_into = this->getProperty("SplitInto");
} else // get min/max from existing MD workspace ignoring input min/max values
{
targWSDescr.m_buildingNewWorkspace = false;
size_t NDims = spws->getNumDims();
dimMin.resize(NDims);
dimMax.resize(NDims);
split_into.resize(NDims);
for (size_t i = 0; i < NDims; i++) {
const Geometry::IMDDimension *pDim = spws->getDimension(i).get();
dimMin[i] = pDim->getMinimum();
dimMax[i] = pDim->getMaximum();
// number of dimension
split_into[i] = static_cast<int>(pDim->getNBins());
}
}
// verify that the number min/max values is equivalent to the number of
// dimensions defined by properties and min is less max
targWSDescr.setMinMax(dimMin, dimMax);
targWSDescr.buildFromMatrixWS(m_InWS2D, QModReq, dEModReq, otherDimNames);
targWSDescr.setNumBins(split_into);
bool LorentzCorrections = getProperty("LorentzCorrection");
targWSDescr.setLorentsCorr(LorentzCorrections);
double m_AbsMin = getProperty("AbsMinQ");
targWSDescr.setAbsMin(m_AbsMin);
// Set optional projections for Q3D mode
MDAlgorithms::MDWSTransform MsliceProj;
if (QModReq == MDTransfQ3D().transfID()) {
try {
// otherwise input uv are ignored -> later it can be modified to set ub
// matrix if no given, but this may over-complicate things.
MsliceProj.setUVvectors(getProperty("UProj"), getProperty("VProj"),
getProperty("WProj"));
} catch (std::invalid_argument &) {
g_log.warning() << "The projections are coplanar. Will use defaults "
"[1,0,0],[0,1,0] and [0,0,1]\n";
}
} else {
auto warnIfSet = [this](const std::string &propName) {
Property *prop = this->getProperty(propName);
if (!prop->isDefault()) {
g_log.warning(propName + " value ignored with QDimensions != " +
MDTransfQ3D().transfID());
}
};
for (const auto &name : {"UProj", "VProj", "WProj"}) {
warnIfSet(name);
}
}
if (createNewTargetWs) {
// check if we are working in powder mode
// set up target coordinate system and identify/set the (multi) dimension's
// names to use
targWSDescr.m_RotMatrix =
MsliceProj.getTransfMatrix(targWSDescr, QFrame, convertTo_);
} else // user input is mainly ignored and everything is in old MD workspace
{
// dimensions are already build, so build MDWS description from existing
// workspace
MDAlgorithms::MDWSDescription oldWSDescr;
oldWSDescr.buildFromMDWS(spws);
// some conversion parameters can not be defined by the target workspace.
// They have to be retrieved from the input workspace
// and derived from input parameters.
oldWSDescr.setUpMissingParameters(targWSDescr);
// set up target coordinate system and the dimension names/units
oldWSDescr.m_RotMatrix =
MsliceProj.getTransfMatrix(oldWSDescr, QFrame, convertTo_);
// check inconsistencies, if the existing workspace can be used as target
// workspace.
oldWSDescr.checkWSCorresponsMDWorkspace(targWSDescr);
// reset new ws description name
targWSDescr = oldWSDescr;
}
return createNewTargetWs;
}