Mantid
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Calculates a multiple scattering correction Based on Muscat Fortran code provided by Spencer Howells. More...
#include <DiscusMultipleScatteringCorrection.h>
Public Types | |
using | ComponentWorkspaceMappings = boost::container::small_vector< ComponentWorkspaceMapping, 5 > |
Public Types inherited from Mantid::API::Algorithm | |
using | WorkspaceVector = std::vector< std::shared_ptr< Workspace > > |
Public Member Functions | |
const std::string | alias () const override |
function to return any aliases of the algorithm. More... | |
const std::string | category () const override |
Algorithm's category for identification. More... | |
bool | checkGroups () override |
Check the input workspace properties for groups. More... | |
const std::string | name () const override |
Algorithm's name. More... | |
const std::vector< std::string > | seeAlso () const override |
Function to return all of the seeAlso algorithms related to this algorithm. More... | |
const std::string | summary () const override |
Summary of algorithms purpose. More... | |
int | version () const override |
Algorithm's version. More... | |
virtual | ~DiscusMultipleScatteringCorrection ()=default |
Public Member Functions inherited from Mantid::API::Algorithm | |
Algorithm () | |
Constructor. More... | |
Algorithm (const Algorithm &)=delete | |
Algorithm & | operator= (const Algorithm &)=delete |
~Algorithm () override | |
Virtual destructor. More... | |
void | initialize () override |
Initialization method invoked by the framework. More... | |
bool | execute () override final |
The actions to be performed by the algorithm on a dataset. More... | |
void | addTimer (const std::string &name, const Kernel::time_point_ns &begin, const Kernel::time_point_ns &end) |
void | executeAsChildAlg () override |
Execute as a Child Algorithm. More... | |
std::map< std::string, std::string > | validateInputs () override |
Perform validation of ALL the input properties of the algorithm. More... | |
ExecutionState | executionState () const override |
Gets the current execution state. More... | |
ResultState | resultState () const override |
Gets the current result State. More... | |
bool | isInitialized () const override |
Has the Algorithm already been initialized. More... | |
bool | isExecuted () const override |
Has the Algorithm already been executed successfully. More... | |
bool | isRunning () const override |
True if the algorithm is running. More... | |
bool | isReadyForGarbageCollection () const override |
True if the algorithm is ready for garbage collection. More... | |
bool | isChild () const override |
To query whether algorithm is a child. More... | |
void | setChild (const bool isChild) override |
To set whether algorithm is a child. More... | |
void | enableHistoryRecordingForChild (const bool on) override |
Change the state of the history recording flag. More... | |
bool | isRecordingHistoryForChild () |
void | setAlwaysStoreInADS (const bool doStore) override |
Do we ALWAYS store in the AnalysisDataService? This is set to true for python algorithms' child algorithms. More... | |
bool | getAlwaysStoreInADS () const override |
Returns true if we always store in the AnalysisDataService. More... | |
void | setRethrows (const bool rethrow) override |
Set whether the algorithm will rethrow exceptions. More... | |
Poco::ActiveResult< bool > | executeAsync () override |
Asynchronous execution. More... | |
void | addObserver (const Poco::AbstractObserver &observer) const override |
Add an observer for a notification. More... | |
void | removeObserver (const Poco::AbstractObserver &observer) const override |
Remove an observer. More... | |
void | cancel () override |
Raises the cancel flag. More... | |
bool | getCancel () const |
Returns the cancellation state. More... | |
Kernel::Logger & | getLogger () const |
Returns a reference to the logger. More... | |
void | setLogging (const bool value) override |
Logging can be disabled by passing a value of false. More... | |
bool | isLogging () const override |
returns the status of logging, True = enabled More... | |
void | setLoggingOffset (const int value) override |
gets the logging priority offset More... | |
int | getLoggingOffset () const override |
returns the logging priority offset More... | |
void | setAlgStartupLogging (const bool enabled) override |
disable Logging of start and end messages More... | |
bool | getAlgStartupLogging () const override |
get the state of Logging of start and end messages More... | |
void | setChildStartProgress (const double startProgress) const override |
setting the child start progress More... | |
void | setChildEndProgress (const double endProgress) const override |
setting the child end progress More... | |
std::string | toString () const override |
Serialize an object to a string. More... | |
::Json::Value | toJson () const override |
Serialize an object to a json object. More... | |
virtual std::shared_ptr< Algorithm > | createChildAlgorithm (const std::string &name, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true, const int &version=-1) |
Create a Child Algorithm. More... | |
void | setupAsChildAlgorithm (const Algorithm_sptr &algorithm, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true) |
Setup algorithm as child algorithm. More... | |
void | trackAlgorithmHistory (std::shared_ptr< AlgorithmHistory > parentHist) |
set whether we wish to track the child algorithm's history and pass it the parent object to fill. More... | |
void | findWorkspaces (WorkspaceVector &workspaces, unsigned int direction, bool checkADS=false) const |
Populate lists of the workspace properties for a given direction (InOut workspaces are included in both input/output) More... | |
virtual bool | processGroups () |
Process WorkspaceGroup inputs. More... | |
void | copyNonWorkspaceProperties (IAlgorithm *alg, int periodNum) |
Copy all the non-workspace properties from this to alg. More... | |
const Parallel::Communicator & | communicator () const |
Returns a const reference to the (MPI) communicator of the algorithm. More... | |
void | setCommunicator (const Parallel::Communicator &communicator) |
Sets the (MPI) communicator of the algorithm. More... | |
void | declareProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
Add a property to the list of managed properties. More... | |
void | declareOrReplaceProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
Add or replace property in the list of managed properties. More... | |
void | resetProperties () override |
Reset property values back to initial values (blank or default values) More... | |
void | setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
Set the ordered list of properties by one string of values, separated by semicolons. More... | |
void | setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
Sets all the declared properties from a json object. More... | |
void | setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >()) override |
Sets all the declared properties from a string. More... | |
void | setPropertyValue (const std::string &name, const std::string &value) override |
Set the value of a property by string N.B. More... | |
void | setPropertyValueFromJson (const std::string &name, const Json::Value &value) override |
Set the value of a property by Json::Value object. More... | |
void | setPropertyOrdinal (const int &index, const std::string &value) override |
Set the value of a property by an index N.B. More... | |
virtual void | copyPropertiesFrom (const Algorithm &alg) |
Make m_properties point to the same PropertyManager as alg.m_properties. More... | |
bool | existsProperty (const std::string &name) const override |
Checks whether the named property is already in the list of managed property. More... | |
bool | validateProperties () const override |
Validates all the properties in the collection. More... | |
size_t | propertyCount () const override |
Count the number of properties under management. More... | |
std::string | getPropertyValue (const std::string &name) const override |
Get the value of a property as a string. More... | |
const std::vector< Kernel::Property * > & | getProperties () const override |
Get the list of managed properties. More... | |
std::vector< std::string > | getDeclaredPropertyNames () const noexcept override |
Return the list of declared property names. More... | |
TypedValue | getProperty (const std::string &name) const override |
Get the value of a property. More... | |
std::string | asString (bool withDefaultValues=false) const override |
Return the property manager serialized as a string. More... | |
::Json::Value | asJson (bool withDefaultValues=false) const override |
Return the property manager serialized as a json object. More... | |
bool | isDefault (const std::string &name) const |
void | removeProperty (const std::string &name, const bool delproperty=true) override |
Removes the property from management. More... | |
std::unique_ptr< Kernel::Property > | takeProperty (const size_t index) override |
Removes the property from management and returns a pointer to it. More... | |
void | clear () override |
Clears all properties under management. More... | |
void | afterPropertySet (const std::string &) override |
Override this method to perform a custom action right after a property was set. More... | |
void | filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &) override |
void | splitByTime (std::vector< Kernel::SplittingInterval > &, std::vector< Kernel::PropertyManager * >) const override |
void | filterByProperty (const Kernel::TimeSeriesProperty< bool > &, const std::vector< std::string > &) override |
Kernel::Property * | getPointerToProperty (const std::string &name) const override |
Get a property by name. More... | |
Kernel::Property * | getPointerToPropertyOrdinal (const int &index) const override |
Get a property by an index. More... | |
virtual void | declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
Add a property of the template type to the list of managed properties. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
Add a property to the list of managed properties with no validator. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const unsigned int direction) |
Add a property of the template type to the list of managed properties. More... | |
void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
Add a property of string type to the list of managed properties. More... | |
const std::string | category () const override |
function to return a category of the algorithm. More... | |
const std::vector< std::string > | categories () const override |
Function to return all of the categories that contain this algorithm. More... | |
const std::string | categorySeparator () const override |
Function to return the separator token for the category string. More... | |
const std::vector< std::string > | seeAlso () const override |
Function to return all of the seeAlso (these are not validated) algorithms related to this algorithm.A default implementation is provided. More... | |
const std::string | alias () const override |
function to return any aliases to the algorithm; A default implementation is provided More... | |
const std::string | aliasDeprecated () const override |
Expiration date (in ISO8601 format) for the algorithm aliases; default implementation for no expiration date. More... | |
const std::string | helpURL () const override |
function to return URL for algorithm documentation; A default implementation is provided. More... | |
template<typename T , typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet > | getWorkspaceAndIndices (const std::string &name) const |
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
void | setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list) |
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
void | setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list) |
const std::string | workspaceMethodName () const override |
const std::vector< std::string > | workspaceMethodOn () const override |
const std::string | workspaceMethodInputProperty () const override |
AlgorithmID | getAlgorithmID () const override |
Algorithm ID. More... | |
virtual void | addObserver (const Poco::AbstractObserver &observer) const =0 |
Add an observer for a notification. More... | |
virtual const std::string | alias () const =0 |
function to return any aliases of the algorithm. More... | |
virtual const std::string | aliasDeprecated () const =0 |
Expiration date (in ISO8601 format) for the algorithm aliases. Empty if no expiration date. More... | |
virtual void | cancel ()=0 |
Raises the cancel flag. More... | |
virtual const std::vector< std::string > | categories () const =0 |
Function to return all of the categories that contain this algorithm. More... | |
virtual const std::string | category () const =0 |
function to return a category of the algorithm. More... | |
virtual const std::string | categorySeparator () const =0 |
Function to return the separator token for the category string. More... | |
virtual void | enableHistoryRecordingForChild (const bool on)=0 |
If true history will be recorded for a child. More... | |
virtual bool | execute ()=0 |
System execution. More... | |
virtual void | executeAsChildAlg ()=0 |
Execute as a Child Algorithm, with try/catch. More... | |
virtual Poco::ActiveResult< bool > | executeAsync ()=0 |
Asynchronous execution of the algorithm. More... | |
virtual ExecutionState | executionState () const =0 |
Gets the current execution state. More... | |
virtual AlgorithmID | getAlgorithmID () const =0 |
Algorithm ID. More... | |
virtual bool | getAlgStartupLogging () const =0 |
get the state of Logging of start and end messages More... | |
virtual bool | getAlwaysStoreInADS () const =0 |
To query whether the output is stored in the analysis data service. More... | |
virtual int | getLoggingOffset () const =0 |
returns the logging priority offset More... | |
virtual const std::string | helpURL () const =0 |
function to return an optional URL for documentation. More... | |
virtual void | initialize ()=0 |
Initialization method invoked by the framework. More... | |
virtual bool | isChild () const =0 |
To query whether algorithm is a child. Default to false. More... | |
virtual bool | isExecuted () const =0 |
Check whether the algorithm has been executed sucessfully. More... | |
virtual bool | isInitialized () const =0 |
Check whether the algorithm is initialized properly. More... | |
virtual bool | isLogging () const =0 |
returns the status of logging, True = enabled More... | |
virtual bool | isReadyForGarbageCollection () const =0 |
True if the algorithm is ready for garbage collection. More... | |
virtual bool | isRunning () const =0 |
True if the algorithm is running. More... | |
virtual const std::string | name () const =0 |
function to return a name of the algorithm, must be overridden in all algorithms More... | |
virtual void | removeObserver (const Poco::AbstractObserver &observer) const =0 |
Remove an observer. More... | |
virtual ResultState | resultState () const =0 |
Gets the currnet result State. More... | |
virtual const std::vector< std::string > | seeAlso () const =0 |
Function to return all of the seeAlso algorithms related to this algorithm. More... | |
virtual void | setAlgStartupLogging (const bool enabled)=0 |
disable Logging of start and end messages More... | |
virtual void | setAlwaysStoreInADS (const bool doStore)=0 |
Set whether we always store the output in the analysis data service. More... | |
virtual void | setChild (const bool isChild)=0 |
To set whether algorithm is a child. More... | |
virtual void | setChildEndProgress (const double endProgress) const =0 |
setting the child end progress More... | |
virtual void | setChildStartProgress (const double startProgress) const =0 |
setting the child start progress More... | |
virtual void | setLogging (const bool value)=0 |
Logging can be disabled by passing a value of false. More... | |
virtual void | setLoggingOffset (const int value)=0 |
gets the logging priority offset More... | |
virtual void | setRethrows (const bool rethrow)=0 |
To query whether an algorithm should rethrow exceptions when executing. More... | |
virtual const std::string | summary () const =0 |
function returns a summary message that will be displayed in the default GUI, and in the help. More... | |
virtual ::Json::Value | toJson () const =0 |
Serialize an algorithm as Json. More... | |
virtual std::string | toString () const =0 |
Serialize an algorithm. More... | |
virtual std::map< std::string, std::string > | validateInputs ()=0 |
Method checking errors on ALL the inputs, before execution. More... | |
virtual int | version () const =0 |
function to return a version of the algorithm, must be overridden in all algorithms More... | |
Algorithms As Methods | |
Public Member Functions inherited from Mantid::Kernel::IPropertyManager | |
virtual ::Json::Value | asJson (bool withDefaultValues=false) const =0 |
Return the property manager serialized as a json object. More... | |
virtual std::string | asString (bool withDefaultValues=false) const =0 |
Return the property manager serialized as a string. More... | |
virtual void | declareOrReplaceProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
Add a property of string type to the list of managed properties. More... | |
void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
Add a property to the list of managed properties with no validator. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const unsigned int direction) |
Add a property of the template type to the list of managed properties. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
Add a property of the template type to the list of managed properties. More... | |
virtual void | declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
virtual bool | existsProperty (const std::string &name) const =0 |
Checks whether the named property is already in the list of managed property. More... | |
virtual void | filterByProperty (const TimeSeriesProperty< bool > &, const std::vector< std::string > &)=0 |
virtual void | filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &)=0 |
virtual std::vector< std::string > | getDeclaredPropertyNames () const noexcept=0 |
Get the list of managed property names. More... | |
virtual Property * | getPointerToProperty (const std::string &name) const =0 |
Get a pointer to property by name. More... | |
virtual const std::vector< Property * > & | getProperties () const =0 |
Get the list of managed properties. More... | |
std::vector< Property * > | getPropertiesInGroup (const std::string &group) const |
Get the list of managed properties in a given group. More... | |
virtual TypedValue | getProperty (const std::string &name) const =0 |
Get the value of a property. More... | |
virtual std::string | getPropertyValue (const std::string &name) const =0 |
Get the value of a property as a string. More... | |
virtual size_t | propertyCount () const =0 |
Returns the number of properties under management. More... | |
virtual void | removeProperty (const std::string &name, const bool delproperty=true)=0 |
Removes the property from management. More... | |
virtual void | resetProperties ()=0 |
virtual void | setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0 |
Sets all the properties from a json object. More... | |
virtual void | setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0 |
Sets all properties from a string. More... | |
virtual void | setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >())=0 |
Sets all the declared properties from a string. More... | |
IPropertyManager * | setProperty (const std::string &name, const char *value) |
Specialised version of setProperty template method to handle const char *. More... | |
IPropertyManager * | setProperty (const std::string &name, const std::string &value) |
Specialised version of setProperty template method to handle std::string. More... | |
template<typename T > | |
IPropertyManager * | setProperty (const std::string &name, const T &value) |
Templated method to set the value of a PropertyWithValue. More... | |
template<typename T > | |
IPropertyManager * | setProperty (const std::string &name, std::unique_ptr< T > value) |
Templated method to set the value of a PropertyWithValue from a std::unique_ptr. More... | |
void | setPropertyGroup (const std::string &name, const std::string &group) |
Set the group for a given property. More... | |
virtual void | setPropertyOrdinal (const int &index, const std::string &value)=0 |
Set the value of a property by an index. More... | |
void | setPropertySettings (const std::string &name, std::unique_ptr< IPropertySettings > settings) |
virtual void | setPropertyValue (const std::string &name, const std::string &value)=0 |
Sets property value from a string. More... | |
virtual void | setPropertyValueFromJson (const std::string &name, const Json::Value &value)=0 |
Sets property value from a Json::Value. More... | |
virtual void | splitByTime (std::vector< SplittingInterval > &, std::vector< PropertyManager * >) const =0 |
virtual std::unique_ptr< Property > | takeProperty (const size_t index)=0 |
Removes the property from management and returns a pointer to it. More... | |
void | updatePropertyValues (const IPropertyManager &other) |
Update values of the existing properties. More... | |
virtual bool | validateProperties () const =0 |
Validates all the properties in the collection. More... | |
virtual | ~IPropertyManager ()=default |
Protected Member Functions | |
virtual std::unique_ptr< InterpolationOption > | createInterpolateOption () |
Factory method to return an instance of the required InterpolationOption class. More... | |
virtual std::shared_ptr< SparseWorkspace > | createSparseWorkspace (const API::MatrixWorkspace &modelWS, const size_t nXPoints, const size_t rows, const size_t columns) |
Factory method to return an instance of the required SparseInstrument class. More... | |
void | getXMinMax (const Mantid::API::MatrixWorkspace &ws, double &xmin, double &xmax) const |
This is a variation on the function MatrixWorkspace::getXMinMax with some additional logic eg if x values are all NaN values it raises an error. More... | |
void | integrateCumulative (const DiscusData1D &h, const double xmin, const double xmax, std::vector< double > &resultX, std::vector< double > &resultY, const bool returnCumulative) |
Integrate a distribution between the supplied xmin and xmax values using trapezoid rule without any extrapolation on either end of the distribution Return the integral for each x value between xmin and xmax. More... | |
API::MatrixWorkspace_sptr | integrateWS (const API::MatrixWorkspace_sptr &ws) |
double | Interpolate2D (const ComponentWorkspaceMapping &SQWSMapping, double q, double w) |
Interpolate value on S(Q,w) surface given a Q and w. More... | |
double | interpolateFlat (const DiscusData1D &histToInterpolate, double x) |
Interpolate function using flat interpolation from previous point. More... | |
double | interpolateGaussian (const DiscusData1D &histToInterpolate, double x) |
Interpolate a value from a spectrum containing Gaussian peaks. More... | |
double | interpolateSquareRoot (const DiscusData1D &histToInterpolate, double x) |
Interpolate function of the form y = a * sqrt(x - b) ie inverse of a quadratic Used to lookup value in the cumulative probability distribution of Q S(Q) which for flat S(Q) will be a quadratic. More... | |
void | prepareSampleBeamGeometry (const API::MatrixWorkspace_sptr &inputWS) |
std::tuple< double, int > | sampleQW (const std::shared_ptr< DiscusData2D > &CumulativeProb, double x) |
Use importance sampling to choose a Q and w value for the scatter. More... | |
void | updateTrackDirection (Geometry::Track &track, const double cosT, const double phi) |
Update the track's direction following a scatter event given theta and phi angles. More... | |
Protected Member Functions inherited from Mantid::API::Algorithm | |
void | exec (Parallel::ExecutionMode executionMode) |
Runs the algorithm with the specified execution mode. More... | |
virtual void | execDistributed () |
Runs the algorithm in distributed execution mode. More... | |
virtual void | execMasterOnly () |
Runs the algorithm in master-only execution mode. More... | |
virtual Parallel::ExecutionMode | getParallelExecutionMode (const std::map< std::string, Parallel::StorageMode > &storageModes) const |
Get correct execution mode based on input storage modes for an MPI run. More... | |
virtual const std::string | workspaceMethodOnTypes () const |
Returns a semi-colon separated list of workspace types to attach this algorithm. More... | |
void | cacheWorkspaceProperties () |
Go through the properties and cache the input/output workspace properties for later use. More... | |
void | cacheInputWorkspaceHistories () |
Cache the histories of any input workspaces so they can be copied over after algorithm completion. More... | |
void | setExecutionState (const ExecutionState state) |
Sets the current execution state. More... | |
void | setResultState (const ResultState state) |
Sets the result execution state. More... | |
void | store () |
Stores any output workspaces into the AnalysisDataService. More... | |
void | progress (double p, const std::string &msg="", double estimatedTime=0.0, int progressPrecision=0) |
Sends ProgressNotification. More... | |
void | interruption_point () |
This is called during long-running operations, and check if the algorithm has requested that it be cancelled. More... | |
Poco::NotificationCenter & | notificationCenter () const |
Return a reference to the algorithm's notification dispatcher. More... | |
void | handleChildProgressNotification (const Poco::AutoPtr< ProgressNotification > &pNf) |
Observation slot for child algorithm progress notification messages, these are scaled and then signalled for this algorithm. More... | |
const Poco::AbstractObserver & | progressObserver () const |
Return a reference to the algorithm's object that is reporting progress. More... | |
bool | isWorkspaceProperty (const Kernel::Property *const prop) const |
checks the property is a workspace property More... | |
bool | trackingHistory () |
get whether we are tracking the history for this algorithm, More... | |
virtual void | fillHistory () |
Copy workspace history for input workspaces to output workspaces and record the history for ths algorithm. More... | |
virtual void | setOtherProperties (IAlgorithm *alg, const std::string &propertyName, const std::string &propertyValue, int periodNum) |
Virtual method to set the non workspace properties for this algorithm. More... | |
template<typename T , const int AllowedIndexTypes = static_cast<int>(IndexType::WorkspaceIndex), typename... WSPropArgs, typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
void | declareWorkspaceInputProperties (const std::string &propertyName, const std::string &doc, WSPropArgs &&...wsPropArgs) |
Protected Member Functions inherited from Mantid::Kernel::IPropertyManager | |
virtual void | afterPropertySet (const std::string &) |
Override this method to perform a custom action right after a property was set. More... | |
virtual void | clear ()=0 |
Clears all properties under management. More... | |
virtual Property * | getPointerToPropertyOrdinal (const int &index) const =0 |
Get a property by an index. More... | |
template<typename T > | |
T | getValue (const std::string &name) const |
Templated method to get the value of a property. More... | |
template<> | |
MANTID_KERNEL_DLL PropertyManager_sptr | getValue (const std::string &name) const |
template<> | |
MANTID_KERNEL_DLL PropertyManager_const_sptr | getValue (const std::string &name) const |
Private Member Functions | |
void | addWorkspaceToDiscus2DData (const Geometry::IObject_const_sptr &shape, const std::string_view &matName, API::MatrixWorkspace_sptr ws) |
Function to convert between a Matrix workspace and the internal simplified 2D data structure. More... | |
void | calculateQSQIntegralAsFunctionOfK (ComponentWorkspaceMappings &matWSs, const std::vector< double > &specialKs) |
This is a generalised version of the normalisation done in the original Discus algorithm The original algorithm only considered two scatters so there was only ever one scatter with a free direction after scatter that got a contribution from the q_dir function. More... | |
void | convertToLogWorkspace (const std::shared_ptr< DiscusData2D > &SOfQ) |
void | convertWsBothAxesToPoints (API::MatrixWorkspace_sptr &ws) |
Convert x axis of a workspace to points if it's bin edges. More... | |
void | correctForWorkspaceNameClash (std::string &wsName) |
Adjust workspace name in case of clash in the ADS. More... | |
void | createInvPOfQWorkspaces (ComponentWorkspaceMappings &matWSs, size_t nhists) |
API::MatrixWorkspace_sptr | createOutputWorkspace (const API::MatrixWorkspace &inputWS) const |
void | exec () override |
Execution code. More... | |
const ComponentWorkspaceMapping * | findMatchingComponent (const ComponentWorkspaceMappings &componentWorkspaces, const Geometry::IObject *shapeObjectWithScatter) |
Lookup a sample or sample environment component in the supplied list. More... | |
Geometry::Track | generateInitialTrack (Kernel::PseudoRandomNumberGenerator &rng) |
Generate an initial track starting at the source and entering the sample/sample environment at a random point on its front surface. More... | |
std::vector< std::tuple< double, int, double > > | generateInputKOutputWList (const double efixed, const std::vector< double > &xPoints) |
Generate a list of the k and w points where calculation results are required. More... | |
double | getKf (const double deltaE, const double kinc) |
std::tuple< double, double > | getKinematicRange (double kf, double ki) |
Get the range of q values accessible for a particular kinc and kf. More... | |
double | getQSQIntegral (const DiscusData1D &QSQScaleFactor, double k) |
This is a generalised version of the normalisation done in the original Discus algorithm The original algorithm only considered two scatters so there was only ever one scatter with a free direction after scatter that got a contribution from the q_dir function. More... | |
void | inc_xyz (Geometry::Track &track, double vl) |
Update the x, y, z position of the neutron (or dV volume element to integrate over). More... | |
void | init () override |
Initialize the algorithm. More... | |
std::tuple< std::vector< double >, std::vector< double >, std::vector< double > > | integrateQSQ (const std::shared_ptr< DiscusData2D > &QSQ, double kinc, const bool returnCumulative) |
Integrate QSQ over Q and w over the kinematic range accessible for a given kinc. More... | |
void | interpolateFromSparse (API::MatrixWorkspace &targetWS, const SparseWorkspace &sparseWS, const Mantid::Algorithms::InterpolationOption &interpOpt) |
std::tuple< double, double > | new_vector (const Kernel::Material &material, double k, bool specialSingleScatterCalc) |
Calculate a total cross section using a k-specific scattering cross section Note - a separate tabulated scattering cross section is used elsewhere in the calculation. More... | |
void | prepareCumulativeProbForQ (double kinc, const ComponentWorkspaceMappings &PInvOfQs) |
Calculate a cumulative probability distribution for use in importance sampling. More... | |
void | prepareQSQ (double kinc) |
Prepare a profile of Q*S(Q) that will later be used to calculate a cumulative probability distribution for use in importance sampling. More... | |
void | prepareStructureFactors () |
bool | q_dir (Geometry::Track &track, const Geometry::IObject *shapePtr, const ComponentWorkspaceMappings &invPOfQs, double &k, const double scatteringXSection, Kernel::PseudoRandomNumberGenerator &rng, double &weight) |
Update track direction and weight as a result of a scatter. More... | |
std::tuple< double, double, int, double > | sampleQWUniform (const std::vector< double > &wValues, Kernel::PseudoRandomNumberGenerator &rng, const double kinc) |
Sample the q and w value for a scattering event without importance sampling. More... | |
std::tuple< bool, std::vector< double > > | scatter (const int nScatters, Kernel::PseudoRandomNumberGenerator &rng, const ComponentWorkspaceMappings &componentWorkspaces, const double kinc, const std::vector< double > &wValues, const Kernel::V3D &detPos, bool specialSingleScatterCalc) |
Simulates a single neutron path through the sample to a specific detector position containing the specified number of scattering events. More... | |
void | setWorkspaceName (const API::MatrixWorkspace_sptr &ws, std::string wsName) |
Set the name on a workspace, adjusting for potential clashes in the ADS. More... | |
std::vector< double > | simulatePaths (const int nEvents, const int nScatters, Kernel::PseudoRandomNumberGenerator &rng, ComponentWorkspaceMappings &componentWorkspaces, const double kinc, const std::vector< double > &wValues, const Kernel::V3D &detPos, bool specialSingleScatterCalc) |
Simulates a set of neutron paths through the sample to a specific detector position with each path containing the specified number of scattering events. More... | |
Geometry::Track | start_point (Kernel::PseudoRandomNumberGenerator &rng) |
Repeatedly attempt to generate an initial track starting at the source and entering the sample at a random point on its front surface. More... | |
const Geometry::IObject * | updateWeightAndPosition (Geometry::Track &track, double &weight, const double k, Kernel::PseudoRandomNumberGenerator &rng, bool specialSingleScatterCalc, const ComponentWorkspaceMappings &componentWorkspaces) |
update track start point and weight. More... | |
std::map< std::string, std::string > | validateInputs () override |
Validate the input properties. More... | |
Private Attributes | |
Geometry::BoundingBox | m_activeRegion |
std::map< int, int > | m_attemptsToGenerateInitialTrack |
std::unique_ptr< IBeamProfile > | m_beamProfile |
long long | m_callsToInterceptSurface {0} |
Kernel::DeltaEMode::Type | m_EMode {Kernel::DeltaEMode::Undefined} |
const Geometry::SampleEnvironment * | m_env {nullptr} |
long long | m_IkCalculations {0} |
bool | m_importanceSampling {} |
int | m_maxScatterPtAttempts {} |
bool | m_NormalizeSQ {} |
std::shared_ptr< const Geometry::ReferenceFrame > | m_refframe |
Geometry::IObject_const_sptr | m_sampleShape |
std::shared_ptr< const DiscusData1D > | m_sigmaSS |
bool | m_simulateEnergiesIndependently {} |
Kernel::V3D | m_sourcePos |
ComponentWorkspaceMappings | m_SQWSs |
Additional Inherited Members | |
Static Public Member Functions inherited from Mantid::API::Algorithm | |
static IAlgorithm_sptr | fromString (const std::string &input) |
De-serialize an object from a string. More... | |
static IAlgorithm_sptr | fromJson (const Json::Value &input) |
De-serialize an object from a Json. More... | |
static IAlgorithm_sptr | fromHistory (const AlgorithmHistory &history) |
Construct an object from a history entry. More... | |
Public Attributes inherited from Mantid::API::Algorithm | |
bool | calledByAlias = false |
Flag to indicate if the algorithm is called by its alias. More... | |
Static Protected Member Functions inherited from Mantid::API::Algorithm | |
template<typename NumT > | |
static bool | isEmpty (const NumT toCheck) |
checks that the value was not set by users, uses the value in empty double/int. More... | |
Protected Attributes inherited from Mantid::API::Algorithm | |
std::atomic< bool > | m_cancel |
Set to true to stop execution. More... | |
std::atomic< bool > | m_parallelException |
Set if an exception is thrown, and not caught, within a parallel region. More... | |
std::vector< IWorkspaceProperty * > | m_inputWorkspaceProps |
All the WorkspaceProperties that are Input or InOut. Set in execute() More... | |
std::shared_ptr< AlgorithmHistory > | m_history |
Pointer to the history for the algorithm being executed. More... | |
Kernel::Logger | m_log |
Logger for this algorithm. More... | |
Kernel::Logger & | g_log |
std::shared_ptr< AlgorithmHistory > | m_parentHistory |
Pointer to the parent history object (if set) More... | |
std::vector< WorkspaceVector > | m_unrolledInputWorkspaces |
One vector of workspaces for each input workspace property. More... | |
size_t | m_groupSize |
Size of the group(s) being processed. More... | |
bool | m_usingBaseProcessGroups = false |
distinguish between base processGroups() and overriden/algorithm specific versions More... | |
Static Protected Attributes inherited from Mantid::API::Algorithm | |
static size_t | g_execCount = 0 |
Counter to keep track of algorithm execution order. More... | |
Calculates a multiple scattering correction Based on Muscat Fortran code provided by Spencer Howells.
Definition at line 78 of file DiscusMultipleScatteringCorrection.h.
using Mantid::Algorithms::DiscusMultipleScatteringCorrection::ComponentWorkspaceMappings = boost::container::small_vector<ComponentWorkspaceMapping, 5> |
Definition at line 81 of file DiscusMultipleScatteringCorrection.h.
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Function to convert between a Matrix workspace and the internal simplified 2D data structure.
This decouples the internal calculation logic from the Mantid workspaces
Definition at line 417 of file DiscusMultipleScatteringCorrection.cpp.
References convertToLogWorkspace(), convertWsBothAxesToPoints(), Mantid::API::Algorithm::createChildAlgorithm(), Mantid::Algorithms::ComponentWorkspaceMapping::logSQ, and m_SQWSs.
Referenced by prepareStructureFactors().
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function to return any aliases of the algorithm.
Implements Mantid::API::IAlgorithm.
Definition at line 96 of file DiscusMultipleScatteringCorrection.h.
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This is a generalised version of the normalisation done in the original Discus algorithm The original algorithm only considered two scatters so there was only ever one scatter with a free direction after scatter that got a contribution from the q_dir function.
This meant that the k value going into the scatter was always fixed and equal to the overall kinc The approach here will cope with multiple scatters by calculating a sumQSS at multiple kinc values. These will be interpolated as required later on
Definition at line 980 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::DeltaEMode::Elastic, integrateQSQ(), and m_EMode.
Referenced by exec().
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Algorithm's category for identification.
Implements Mantid::API::IAlgorithm.
Definition at line 91 of file DiscusMultipleScatteringCorrection.h.
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inlineoverridevirtual |
Check the input workspace properties for groups.
If there are more than one input workspace properties, then:
If the property itself is a WorkspaceProperty<WorkspaceGroup> then this returns false
Returns true if processGroups() should be called. It also sets up some other members.
Override if it is needed to customize the group checking.
std::invalid_argument | if the groups sizes are incompatible. |
std::invalid_argument | if a member is not found |
This method (or an override) must NOT THROW any exception if there are no input workspace groups
Reimplemented from Mantid::API::Algorithm.
Definition at line 97 of file DiscusMultipleScatteringCorrection.h.
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Definition at line 956 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::d.
Referenced by addWorkspaceToDiscus2DData().
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Convert x axis of a workspace to points if it's bin edges.
If the spectrum axis is a numeric axis and also bin edges convert that to points as well
ws | The workspace that will potentially be converted |
Definition at line 454 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::VectorHelper::convertToBinCentre(), Mantid::API::Algorithm::createChildAlgorithm(), Mantid::API::NumericAxis::getValues(), Mantid::Kernel::SingletonHolder< T >::Instance(), and m_importanceSampling.
Referenced by addWorkspaceToDiscus2DData().
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Adjust workspace name in case of clash in the ADS.
Was mainly of value when member workspaces didn't have the group name as a prefix but have left this in place in case there is a clash for any reason
wsName | The name to set on the workspace |
Definition at line 1884 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::SingletonHolder< T >::Instance(), and std::to_string().
Referenced by setWorkspaceName().
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Factory method to return an instance of the required InterpolationOption class.
Definition at line 1848 of file DiscusMultipleScatteringCorrection.cpp.
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Definition at line 1819 of file DiscusMultipleScatteringCorrection.cpp.
References value.
Referenced by exec().
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Definition at line 1833 of file DiscusMultipleScatteringCorrection.cpp.
Referenced by exec().
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protectedvirtual |
Factory method to return an instance of the required SparseInstrument class.
modelWS | The full workspace that the sparse one will be based on |
nXPoints | The number of x points (k or w) to include in the histograms in the sparse workspace |
rows | The number of rows of detectors to create |
columns | The number of columns of detectors to create |
Definition at line 1813 of file DiscusMultipleScatteringCorrection.cpp.
Referenced by exec().
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Execution code.
Implements Mantid::API::Algorithm.
Definition at line 489 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Algorithms::InterpolationOption::applyInplace(), Mantid::Kernel::DeltaEMode::asString(), calculateQSQIntegralAsFunctionOfK(), Mantid::API::Algorithm::createChildAlgorithm(), createInvPOfQWorkspaces(), createOutputWorkspace(), createSparseWorkspace(), Mantid::Kernel::efixed, Mantid::Kernel::DeltaEMode::Elastic, Mantid::API::Algorithm::g_log, generateInputKOutputWList(), Mantid::API::Algorithm::getAlwaysStoreInADS(), Mantid::API::MatrixWorkspace::getNumberHistograms(), Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::API::MatrixWorkspace::getSpectrum(), Mantid::API::ISpectrum::getSpectrumNo(), getXMinMax(), Mantid::Kernel::Logger::information(), Mantid::Kernel::SingletonHolder< T >::Instance(), integrateWS(), interpolateFromSparse(), Mantid::Kernel::Logger::is(), Mantid::API::Algorithm::isEmpty(), m_attemptsToGenerateInitialTrack, m_callsToInterceptSurface, m_EMode, m_IkCalculations, m_importanceSampling, m_maxScatterPtAttempts, m_NormalizeSQ, m_sigmaSS, m_simulateEnergiesIndependently, m_SQWSs, PARALLEL_CHECK_INTERRUPT_REGION, PARALLEL_END_INTERRUPT_REGION, PARALLEL_FOR_IF, PARALLEL_START_INTERRUPT_REGION, Mantid::API::MatrixWorkspace::points(), prepareCumulativeProbForQ(), prepareQSQ(), prepareSampleBeamGeometry(), prepareStructureFactors(), Mantid::Kernel::ProgressBase::report(), Mantid::Algorithms::InterpolationOption::set(), Mantid::Kernel::ProgressBase::setNotifyStep(), Mantid::Kernel::IPropertyManager::setProperty(), setWorkspaceName(), simulatePaths(), Mantid::API::ExperimentInfo::spectrumInfo(), Mantid::Kernel::threadSafe(), std::to_string(), and Mantid::Kernel::Logger::warning().
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Lookup a sample or sample environment component in the supplied list.
componentWorkspaces | The list of components, each with some associated workspaces |
shapeObjectWithScatter | A pointer to the component shape that is to be looked up |
Definition at line 1920 of file DiscusMultipleScatteringCorrection.cpp.
Referenced by q_dir(), scatter(), and updateWeightAndPosition().
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private |
Generate an initial track starting at the source and entering the sample/sample environment at a random point on its front surface.
rng | Random number generator |
Definition at line 1768 of file DiscusMultipleScatteringCorrection.cpp.
References m_activeRegion, m_beamProfile, m_refframe, and m_sourcePos.
Referenced by start_point().
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private |
Generate a list of the k and w points where calculation results are required.
The w points are expressed as bin indices and values. The special bin index value -1 means calculate results for all w bins in the innermost calculation loop using a single set of simulated tracks
efixed | The fixed energy (or zero if an elastic calculation) |
xPoints | The x points either in momentum (elastic) or energy transfer (inelastic) |
Definition at line 783 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::d, Mantid::Kernel::DeltaEMode::Direct, Mantid::Kernel::efixed, Mantid::Kernel::DeltaEMode::Elastic, index, Mantid::Kernel::DeltaEMode::Indirect, m_EMode, and m_simulateEnergiesIndependently.
Referenced by exec().
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Definition at line 1476 of file DiscusMultipleScatteringCorrection.cpp.
Referenced by integrateQSQ(), and q_dir().
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Get the range of q values accessible for a particular kinc and kf.
Since the kinc value is known during the simulation this is similar to direct geometry kinematics w | — |_/________Q | \ \ | \ \
kf | The wavevector after the scatter event |
ki | The wavevector before the scatter event |
Definition at line 1502 of file DiscusMultipleScatteringCorrection.cpp.
Referenced by integrateQSQ().
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private |
This is a generalised version of the normalisation done in the original Discus algorithm The original algorithm only considered two scatters so there was only ever one scatter with a free direction after scatter that got a contribution from the q_dir function.
This meant that the k value going into the scatter was always fixed and equal to the overall kinc The approach here will cope with multiple scatters by calculating a sumQSS at each required kinc values and cache the results
Definition at line 1558 of file DiscusMultipleScatteringCorrection.cpp.
References interpolateFlat().
Referenced by q_dir().
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This is a variation on the function MatrixWorkspace::getXMinMax with some additional logic eg if x values are all NaN values it raises an error.
ws | Workspace to scan for min and max x values |
xmin | In/out parameter for min x value found |
xmax | In/out parameter for max x value found |
Definition at line 346 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::API::MatrixWorkspace::getNumberHistograms(), Mantid::API::MatrixWorkspace::points(), and Mantid::API::ExperimentInfo::spectrumInfo().
Referenced by exec().
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Update the x, y, z position of the neutron (or dV volume element to integrate over).
Save new start point in to the track object supplied along
track | A track defining the current trajectory |
vl | A distance to move along the current trajectory |
Definition at line 1792 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::Track::clearIntersectionResults(), Mantid::Geometry::Track::direction(), Mantid::Geometry::Track::front(), position, Mantid::Geometry::Track::reset(), Mantid::Geometry::x, Mantid::Geometry::y, and Mantid::Geometry::z.
Referenced by updateWeightAndPosition().
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Initialize the algorithm.
Implements Mantid::API::Algorithm.
Definition at line 102 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::EMPTY_INT(), Mantid::Kernel::Direction::Input, Mantid::API::PropertyMode::Optional, and Mantid::Kernel::Direction::Output.
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Integrate a distribution between the supplied xmin and xmax values using trapezoid rule without any extrapolation on either end of the distribution Return the integral for each x value between xmin and xmax.
This is the main reason the Integration algorithm isn't used. The Integration algorithm also has some unexpected behaviour for points datasets Return two vectors rather than a histogram for performance reasons and to make transposing it easier
h | Histogram object containing the distribution to integrate |
xmin | The lower integration limit |
xmax | The upper integration limit |
resultX | The x values at which the integral has been calculated |
resultY | the values of the integral at various x values up to xmax |
returnCumulative | Flag to indicate whether the function should return the cumulative integral at each x value in the histogram or whether to just return the total integral (quicker) |
Definition at line 1034 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::PhysicalConstants::h, std::to_string(), and Mantid::Geometry::x.
Referenced by integrateQSQ(), and integrateWS().
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Integrate QSQ over Q and w over the kinematic range accessible for a given kinc.
kinc | The incident wavenumber |
QSQ | A workspace containing Q.S(Q,w) with each spectra S(Q) at a particular w |
returnCumulative | A flag indicating whether the function should return the cumulative integral at each q value or just the total (quicker) |
Definition at line 873 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::VectorHelper::convertToBinBoundary(), Mantid::Geometry::d, getKf(), getKinematicRange(), integrateCumulative(), and m_IkCalculations.
Referenced by calculateQSQIntegralAsFunctionOfK(), and prepareCumulativeProbForQ().
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Definition at line 1133 of file DiscusMultipleScatteringCorrection.cpp.
References integrateCumulative().
Referenced by exec().
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Interpolate value on S(Q,w) surface given a Q and w.
For now there is no interpolation between w values so the nearest one is taken. Also S(Q,w) is assumed to be zero for w beyond the w limits of the supplied surface. S(Q,w) is assumed to equal the extreme value for q beyond the q limits
SQWSMapping | A set of workspaces related to the structure factor to interpolate |
q | The momentum transfer (q) value to interpolate at |
w | The energy transfer (w) value to interpolate at |
Definition at line 1286 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::VectorHelper::indexOfValueFromCentersNoThrow(), interpolateFlat(), interpolateGaussian(), Mantid::Algorithms::ComponentWorkspaceMapping::logSQ, m_importanceSampling, and Mantid::Algorithms::ComponentWorkspaceMapping::SQ.
Referenced by scatter().
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Interpolate function using flat interpolation from previous point.
histToInterpolate | The histogram containing the data to interpolate |
x | The x value to interpolate at |
Definition at line 1219 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Algorithms::DiscusData1D::X, Mantid::Geometry::x, and Mantid::Algorithms::DiscusData1D::Y.
Referenced by getQSQIntegral(), Interpolate2D(), new_vector(), sampleQW(), and scatter().
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Definition at line 1853 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Algorithms::InterpolationOption::applyInPlace(), Mantid::Algorithms::SparseWorkspace::bilinearInterpolateFromDetectorGrid(), Mantid::API::ExperimentInfo::getInstrument(), Mantid::API::MatrixWorkspace::histogram(), Mantid::API::MatrixWorkspace::mutableY(), PARALLEL_CHECK_INTERRUPT_REGION, PARALLEL_END_INTERRUPT_REGION, PARALLEL_FOR_IF, PARALLEL_START_INTERRUPT_REGION, Mantid::API::MatrixWorkspace::setHistogram(), Mantid::API::ExperimentInfo::spectrumInfo(), and Mantid::Kernel::threadSafe().
Referenced by exec().
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Interpolate a value from a spectrum containing Gaussian peaks.
The log of the spectrum has previously been taken so this method does a quadratic interpolation and returns e^y
histToInterpolate | The histogram containing the data to interpolate |
x | The x value to interpolate at |
Definition at line 1242 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Algorithms::DiscusData1D::X, Mantid::Geometry::x, Mantid::Algorithms::DiscusData1D::Y, and Mantid::Geometry::y.
Referenced by Interpolate2D(), and q_dir().
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Interpolate function of the form y = a * sqrt(x - b) ie inverse of a quadratic Used to lookup value in the cumulative probability distribution of Q S(Q) which for flat S(Q) will be a quadratic.
Definition at line 1191 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Algorithms::DiscusData1D::X, Mantid::Geometry::x, and Mantid::Algorithms::DiscusData1D::Y.
Referenced by sampleQW().
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inlineoverridevirtual |
Algorithm's name.
Implements Mantid::API::Algorithm.
Definition at line 84 of file DiscusMultipleScatteringCorrection.h.
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Calculate a total cross section using a k-specific scattering cross section Note - a separate tabulated scattering cross section is used elsewhere in the calculation.
material | The sample material |
k | The wavenumber where the cross sections are required |
specialSingleScatterCalc | Boolean indicating whether special single scatter calculation should be performed |
Definition at line 1154 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::Material::absorbXSection(), interpolateFlat(), m_sigmaSS, and Mantid::Kernel::Material::totalScatterXSection().
Referenced by scatter(), and updateWeightAndPosition().
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Calculate a cumulative probability distribution for use in importance sampling.
The distribution is the inverse function P^-1(t4) where P(Q) = I(Q)/I(2k) and I(x) = integral of Q.S(Q)dQ between 0 and x
kinc | The incident wavenumber |
materialWorkspaces | List of workspaces for each material. Of particular interest here is the inverted cumulative probability distribution which is updated by this method |
Definition at line 930 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::d, and integrateQSQ().
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Prepare a profile of Q*S(Q) that will later be used to calculate a cumulative probability distribution for use in importance sampling.
qmax | The maxmimum q value required based on the data in the InputWorkspace |
Definition at line 821 of file DiscusMultipleScatteringCorrection.cpp.
References m_SQWSs.
Referenced by exec().
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Definition at line 1935 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::SampleEnvironment::boundingBox(), Mantid::Algorithms::BeamProfileFactory::createBeamProfile(), Mantid::Geometry::BoundingBox::grow(), m_activeRegion, m_beamProfile, m_env, m_refframe, m_sampleShape, and m_sourcePos.
Referenced by exec().
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Definition at line 373 of file DiscusMultipleScatteringCorrection.cpp.
References addWorkspaceToDiscus2DData(), Mantid::API::Algorithm::g_log, Mantid::Geometry::SampleEnvironment::getComponent(), Mantid::Geometry::SampleEnvironment::getComponentPtr(), Mantid::Geometry::SampleEnvironment::getContainer(), Mantid::API::Algorithm::getProperty(), Mantid::Geometry::Container::getShapePtr(), Mantid::Kernel::Logger::information(), m_env, m_sampleShape, m_SQWSs, Mantid::Geometry::IObject::material(), Mantid::Geometry::Container::material(), Mantid::Kernel::Material::name(), and Mantid::Geometry::SampleEnvironment::nelements().
Referenced by exec().
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Update track direction and weight as a result of a scatter.
track | The track whose direction will be updated |
shapePtr | A pointer to the shape in which the scatter is happening |
componentWorkspaces | list of workspaces related to the structure factor for each sample/env component |
k | The wavevector. Updated from the pre-scatter to post-scatter wavevector during the function |
scatteringXSection | The scattering cross section of the material where the scatter happens |
rng | Random number generator |
weight | The current weight for this track. Updated to include this scatter during the function |
Definition at line 1574 of file DiscusMultipleScatteringCorrection.cpp.
References findMatchingComponent(), getKf(), getQSQIntegral(), interpolateGaussian(), m_importanceSampling, Mantid::Kernel::PseudoRandomNumberGenerator::nextValue(), sampleQW(), sampleQWUniform(), and updateTrackDirection().
Referenced by scatter().
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Use importance sampling to choose a Q and w value for the scatter.
CumulativeProb | The inverse of the cumulative probability distribution. Both spectra have x set to 0-1. The first spectrum has y set to Q values and the second spectrum as y set to w index values |
x | A randomly chosen value between 0 and 1 |
Definition at line 1181 of file DiscusMultipleScatteringCorrection.cpp.
References interpolateFlat(), interpolateSquareRoot(), and Mantid::Geometry::x.
Referenced by q_dir().
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Sample the q and w value for a scattering event without importance sampling.
wValues | The energy transfer values from the S(Q,w) workspace |
rng | Random number generator |
kinc | The wavevector before the scatter event |
Definition at line 1515 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::VectorHelper::convertToBinBoundary(), Mantid::Kernel::VectorHelper::indexOfValueFromCentersNoThrow(), and Mantid::Kernel::PseudoRandomNumberGenerator::nextValue().
Referenced by q_dir().
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Simulates a single neutron path through the sample to a specific detector position containing the specified number of scattering events.
Each path represents a group of neutrons and the proportion of neutrons making it to the destination without being scattered or absorbed is calculated as a weight using the cross section information from the sample material
nScatters | The number of scattering events to simulate along each path |
rng | Random number generator |
componentWorkspaces | list of workspaces related to the structure factor for each sample/env component |
kinc | The incident wavevector |
wValues | A vector of overall energy transfers |
detPos | The detector position xyz coordinates |
specialSingleScatterCalc | Boolean indicating whether special single scatter calculation should be performed |
Definition at line 1374 of file DiscusMultipleScatteringCorrection.cpp.
References findMatchingComponent(), Mantid::Geometry::SampleEnvironment::interceptSurfaces(), Interpolate2D(), interpolateFlat(), m_callsToInterceptSurface, m_env, m_importanceSampling, m_NormalizeSQ, m_sampleShape, Mantid::Geometry::SampleEnvironment::nelements(), new_vector(), Mantid::Kernel::V3D::norm(), Mantid::Kernel::V3D::normalize(), prepareCumulativeProbForQ(), q_dir(), start_point(), and updateWeightAndPosition().
Referenced by simulatePaths().
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Function to return all of the seeAlso algorithms related to this algorithm.
Implements Mantid::API::IAlgorithm.
Definition at line 87 of file DiscusMultipleScatteringCorrection.h.
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Set the name on a workspace, adjusting for potential clashes in the ADS.
Used to set the names on the output workspace group members. N
ws | The ws to set the name on |
wsName | The name to set on the workspace |
Definition at line 1908 of file DiscusMultipleScatteringCorrection.cpp.
References correctForWorkspaceNameClash(), and Mantid::Kernel::SingletonHolder< T >::Instance().
Referenced by exec().
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Simulates a set of neutron paths through the sample to a specific detector position with each path containing the specified number of scattering events.
Each path represents a group of neutrons and the proportion of neutrons making it to the destination without being scattered or absorbed is calculated as a weight using the cross section information from the sample material. The average weight across all the simulated paths is returned
nPaths | The number of paths to simulate |
nScatters | The number of scattering events to simulate along each path |
rng | Random number generator |
componentWorkspaces | list of workspaces related to the structure factor for each sample/env component |
kinc | The incident wavevector |
wValues | A vector of overall energy transfers |
detPos | The position of the detector we're currently calculating a correction for |
specialSingleScatterCalc | Boolean indicating whether special single |
Definition at line 1330 of file DiscusMultipleScatteringCorrection.cpp.
References count, Mantid::Geometry::d, and scatter().
Referenced by exec().
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Repeatedly attempt to generate an initial track starting at the source and entering the sample at a random point on its front surface.
After each attempt check the track has at least one intercept with sample shape (sometimes for tracks very close to the surface this can sometimes be zero due to numerical precision)
rng | Random number generator |
Definition at line 1671 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::API::Algorithm::g_log, generateInitialTrack(), Mantid::Geometry::SampleEnvironment::interceptSurfaces(), Mantid::Kernel::Logger::is(), m_attemptsToGenerateInitialTrack, m_callsToInterceptSurface, m_env, m_maxScatterPtAttempts, m_sampleShape, Mantid::Geometry::SampleEnvironment::nelements(), and std::to_string().
Referenced by scatter().
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Summary of algorithms purpose.
Implements Mantid::API::Algorithm.
Definition at line 93 of file DiscusMultipleScatteringCorrection.h.
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Update the track's direction following a scatter event given theta and phi angles.
track | The track whose direction will be updated |
cosT | Cos two theta. two theta is scattering angle |
phi | Phi (radians) of after track. Measured in plane perpendicular to initial trajectory |
Definition at line 1621 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::Track::direction(), Mantid::Geometry::Track::reset(), and Mantid::Geometry::Track::startPoint().
Referenced by q_dir().
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update track start point and weight.
The weight is based on a change of variables from length to t1 as described in Mancinelli paper
track | A track defining the current trajectory |
weight | The weight for the current path that is about to be updated |
k | The wavevector of the track |
rng | Random number generator |
specialSingleScatterCalc | Boolean indicating whether special single scatter calculation should be performed |
componentWorkspaces | list of workspaces related to the structure factor for each sample/env component |
Definition at line 1705 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Geometry::Track::cbegin(), Mantid::Geometry::Track::cend(), Mantid::Geometry::Track::count(), findMatchingComponent(), Mantid::API::Algorithm::g_log, inc_xyz(), Mantid::Kernel::Logger::is(), new_vector(), and Mantid::Kernel::PseudoRandomNumberGenerator::nextValue().
Referenced by scatter().
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Validate the input properties.
Implements Mantid::API::IAlgorithm.
Definition at line 190 of file DiscusMultipleScatteringCorrection.cpp.
References Mantid::Kernel::DeltaEMode::Elastic, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::API::NumericAxis::getValues(), Mantid::Kernel::DeltaEMode::Indirect, Mantid::API::Algorithm::isEmpty(), Mantid::Algorithms::InterpolationOption::set(), std::to_string(), Mantid::Kernel::EqualBinsChecker::validate(), Mantid::Algorithms::InterpolationOption::validateInputSize(), and Mantid::Geometry::y.
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Algorithm's version.
Implements Mantid::API::Algorithm.
Definition at line 86 of file DiscusMultipleScatteringCorrection.h.
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Definition at line 178 of file DiscusMultipleScatteringCorrection.h.
Referenced by generateInitialTrack(), and prepareSampleBeamGeometry().
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Definition at line 165 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), and start_point().
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Definition at line 179 of file DiscusMultipleScatteringCorrection.h.
Referenced by generateInitialTrack(), and prepareSampleBeamGeometry().
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Definition at line 163 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), scatter(), and start_point().
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Definition at line 172 of file DiscusMultipleScatteringCorrection.h.
Referenced by calculateQSQIntegralAsFunctionOfK(), exec(), and generateInputKOutputWList().
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Definition at line 176 of file DiscusMultipleScatteringCorrection.h.
Referenced by prepareSampleBeamGeometry(), prepareStructureFactors(), scatter(), and start_point().
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Definition at line 164 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), and integrateQSQ().
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Definition at line 171 of file DiscusMultipleScatteringCorrection.h.
Referenced by convertWsBothAxesToPoints(), exec(), Interpolate2D(), q_dir(), and scatter().
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Definition at line 166 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), and start_point().
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Definition at line 177 of file DiscusMultipleScatteringCorrection.h.
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Definition at line 175 of file DiscusMultipleScatteringCorrection.h.
Referenced by generateInitialTrack(), and prepareSampleBeamGeometry().
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Definition at line 170 of file DiscusMultipleScatteringCorrection.h.
Referenced by prepareSampleBeamGeometry(), prepareStructureFactors(), scatter(), and start_point().
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Definition at line 167 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), and new_vector().
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Definition at line 173 of file DiscusMultipleScatteringCorrection.h.
Referenced by exec(), and generateInputKOutputWList().
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Definition at line 174 of file DiscusMultipleScatteringCorrection.h.
Referenced by generateInitialTrack(), and prepareSampleBeamGeometry().
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Definition at line 169 of file DiscusMultipleScatteringCorrection.h.
Referenced by addWorkspaceToDiscus2DData(), exec(), prepareQSQ(), and prepareStructureFactors().