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Re #8432. Fairly heavy-handed code cleanup of SCDPanelErrors.
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@peterfpeterson
peterfpeterson committed Nov 22, 2013
1 parent b83da3b commit dc4c50c
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295 changes: 78 additions & 217 deletions Code/Mantid/Framework/Crystal/inc/MantidCrystal/SCDPanelErrors.h
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Original file line number Diff line number Diff line change
Expand Up @@ -18,39 +18,35 @@ namespace Crystal
{


/**
* @author Ruth Mikkelson, SNS ORNL
* @date 1/27/2012
*
*
* Copyright © 2011-12 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
*
* This file is part of Mantid.
*
* Mantid is free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 3 of the License, or
* (at your option) any later version.
*
* Mantid is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* File change history is stored at: <https://github.com/mantidproject/mantid>
* Code Documentation is available at: <http://doxygen.mantidproject.org>
*/
/**
* Copyright &copy; 2011-12 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
*
* This file is part of Mantid.
*
* Mantid is free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 3 of the License, or
* (at your option) any later version.
*
* Mantid is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* File change history is stored at: <https://github.com/mantidproject/mantid>
* Code Documentation is available at: <http://doxygen.mantidproject.org>
*/

class DLLExport SCDPanelErrors : public API::ParamFunction, public API::IFunction1D
{
public:
class DLLExport SCDPanelErrors : public API::ParamFunction, public API::IFunction1D
{
public:

SCDPanelErrors();
SCDPanelErrors();

/**
/**
* Constructor
* @param pwk - The PeaksWorkspace
* @param BankNames - The comma separated list of bank names for which this Function
Expand All @@ -67,177 +63,40 @@ namespace Crystal
*
*
*/
SCDPanelErrors( DataObjects::PeaksWorkspace_sptr &pwk, std::string& BankNames ,
double a, double b, double c, double alpha, double beta,
double gamma, double tolerance );

virtual ~SCDPanelErrors();

std::string name()const {return "SCDPanelErrors";}

virtual const std::string category() const { return "Calibrate";}

void function1D (double *out, const double *xValues, const size_t nData)const ;

void functionDeriv1D (API::Jacobian* out, const double *xValues, const size_t nData);


Kernel::Matrix<double> CalcDiffDerivFromdQ( Kernel::Matrix<double>const & DerivQ,
Kernel::Matrix<double>const & Mhkl,
Kernel::Matrix<double>const & MhklT,
Kernel::Matrix<double>const & InvhklThkl,
Kernel::Matrix<double>const & UB )const;



size_t nAttributes () const
{
return (size_t)13;
}


std::vector< std::string > getAttributeNames () const
{
std::vector< std::string > V;
V.push_back("a");
V.push_back("b");
V.push_back("c");
V.push_back("alpha");
V.push_back("beta");
V.push_back("gamma");
V.push_back("PeakWorkspaceName");
V.push_back("BankNames");
V.push_back("startX");
V.push_back("endX");
V.push_back("NGroups");
V.push_back("RotateCenters");
V.push_back("SampleOffsets");
return V;
}

Attribute getAttribute(const std::string &attName) const
{
if (!hasAttribute(attName))
throw std::invalid_argument("Not a valid attribute nameb");

if (attName.compare("beta") < 0)
{
if (attName.compare("a") == 0)
return Attribute(a);

else if (attName == ("b"))
return Attribute(b);

else if (attName == ("BankNames"))
return Attribute(BankNames);

else if (attName == ("alpha"))
return Attribute(alpha);

else if( attName == "PeakWorkspaceName")
{
return Attribute( PeakName );
}
SCDPanelErrors( DataObjects::PeaksWorkspace_sptr &pwk, std::string& BankNames ,
double a, double b, double c, double alpha, double beta,
double gamma, double tolerance );

else if( attName =="NGroups")
{
Attribute A(NGroups);
virtual ~SCDPanelErrors();

return A;
} else if( attName == "RotateCenters")
{
if(RotateCenters)
return Attribute(1);
else
return Attribute(0);
}
else if( attName== "SampleOffsets")
{
if( SampleOffsets)
std::string name()const {return "SCDPanelErrors";}

return Attribute(1);
else
return Attribute(0);
}
virtual const std::string category() const { return "Calibrate";}

void function1D (double *out, const double *xValues, const size_t nData)const ;

else
throw std::invalid_argument("Not a valid attribute namec");
}
else if (attName == "beta")
return Attribute(beta);
void functionDeriv1D (API::Jacobian* out, const double *xValues, const size_t nData);

else if (attName == "c")
return Attribute(c);

else if (attName == "gamma")
return Attribute(gamma);
Kernel::Matrix<double> CalcDiffDerivFromdQ( Kernel::Matrix<double>const & DerivQ,
Kernel::Matrix<double>const & Mhkl,
Kernel::Matrix<double>const & MhklT,
Kernel::Matrix<double>const & InvhklThkl,
Kernel::Matrix<double>const & UB )const;

else if (attName == "startX")
return Attribute(startX);

else if (attName == "endX")
return Attribute(endX);

size_t nAttributes () const;

throw std::invalid_argument("Not a valid attribute named");
}
std::vector< std::string > getAttributeNames () const;

Attribute getAttribute(const std::string &attName) const;

void setAttribute(const std::string &attName, const Attribute & value);
void setAttribute(const std::string &attName, const Attribute & value);

bool hasAttribute(const std::string &attName) const
{
if (attName.compare("beta") < 0)
{
if (attName.compare("a") == 0)
return true;
bool hasAttribute(const std::string &attName) const;

else if (attName == ("b"))
return true;

else if (attName == ("alpha"))
return true;

else if (attName == ("BankNames"))
return true;

else if( attName =="PeakWorkspaceName")
return true;

else if( attName == "NGroups")
return true;

else if( attName == "RotateCenters")
return true;

else if( attName== "SampleOffsets")
return true;
return false;

}
else if (attName == "beta")
return true;

else if (attName == "c")
return true;

else if (attName == "gamma")
return true;

else if (attName == "startX")
return true;

else if (attName == "endX")
return true;




return false;
}

/**
/**
* A utility method that will set up the Workspace needed by this function.
* @param pwks -The peaksWorkspace. All peaks indexed to the given tolerance and whose
* associated bankName matches on of the strings in bankNames will be included.
Expand All @@ -250,7 +109,7 @@ namespace Crystal
* and Xend for each composite is needed and may be difficult to determine.
*/
static DataObjects::Workspace2D_sptr calcWorkspace( DataObjects::PeaksWorkspace_sptr & pwks,
std::vector<std::string> &bankNames , double tolerance);
std::vector<std::string> &bankNames , double tolerance);

/**
* Creates a new peak, matching the old peak except for a different instrument.
Expand All @@ -265,62 +124,64 @@ namespace Crystal
* @param L0 :
* @return The new peak with the new instrument( adjusted with the parameters) and time adjusted.
*/
static DataObjects::Peak createNewPeak( const API::IPeak & peak_old, Geometry::Instrument_sptr instrNew,
double T0, double L0);
static DataObjects::Peak createNewPeak( const API::IPeak & peak_old, Geometry::Instrument_sptr instrNew,
double T0, double L0);

protected:
protected:

void init();
void init();

boost::shared_ptr<DataObjects::PeaksWorkspace> getPeaks()const;
boost::shared_ptr<DataObjects::PeaksWorkspace> getPeaks()const;

/**
/**
* Checks for out of bounds values , peaksWorkspace status
*/
void Check( DataObjects::PeaksWorkspace_sptr &pkwsp, const double *xValues, const size_t nData)const;
void Check( DataObjects::PeaksWorkspace_sptr &pkwsp, const double *xValues, const size_t nData)const;

/**
/**
* Gets the new instrument by applying parameters values to the old instrument
* @param peak A peak. Only used to get an old instrument from the 1st peak.
*
* @return A new instrument with the parameters applied.
*/
Geometry::Instrument_sptr getNewInstrument( const API::IPeak & peak)const;
Geometry::Instrument_sptr getNewInstrument( const API::IPeak & peak)const;


/**
/**
* Even though constrains are used. Often very illogical parameters have to be processed.
* This checks for these conditions.
*/
double checkForNonsenseParameters() const;

boost::shared_ptr< DataObjects::PeaksWorkspace> peaks;

double a,b,c,alpha,beta,gamma;
int NGroups;
bool RotateCenters, SampleOffsets;
double checkForNonsenseParameters() const;

std::string PeakName;//< SCDPanelErrors{PeakName} is name in the Analysis Data Service where the PeaksWorkspace is stored
private:
boost::shared_ptr< DataObjects::PeaksWorkspace> peaks;

bool a_set,b_set,c_set,alpha_set,beta_set,gamma_set,PeakName_set, BankNames_set,
startX_set,endX_set, NGroups_set;
int SampOffsetDeclareStatus;//0 no action, 1- init called no declare
//2- init Called and samp offset parameters are declared
double a,b,c,alpha,beta,gamma;
int NGroups;
bool RotateCenters, SampleOffsets;

int NLatticeParametersSet;
std::string PeakName;//< SCDPanelErrors{PeakName} is name in the Analysis Data Service where the PeaksWorkspace is stored

bool a_set,b_set,c_set,alpha_set,beta_set,gamma_set,PeakName_set, BankNames_set,
startX_set,endX_set, NGroups_set;

double tolerance;

Kernel::DblMatrix B0;
std::string BankNames;
/**
* 0 - no action
* 1- init called no declare
* 2- init Called and samp offset parameters are declared
*/
int SampOffsetDeclareStatus;

int startX, endX; //start and end indicies in xValues array in functionMW. -1 use all.
static Kernel::Logger & g_log;
double tolerance;

Kernel::DblMatrix B0;
std::string BankNames;

int startX, endX; //start and end indicies in xValues array in functionMW. -1 use all.
static Kernel::Logger & g_log;

};
std::vector<std::string> m_attrNames;
};

}
}
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