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Checkpointing work. Refs #6968.
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@wdzhou
wdzhou committed Jun 24, 2013
1 parent 5c733ad commit 146bdbf
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Showing 2 changed files with 140 additions and 71 deletions.
27 changes: 22 additions & 5 deletions Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/SaveGSASInstrumentFile.h
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Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,11 @@ class ChopperConfiguration
std::string mxdspstr, std::string maxtofstr);
~ChopperConfiguration();

/// Check wehther a bank is defined
bool hasBank(unsigned int bankid);
/// Get a parameter for bank
double getParameter(unsigned int bankid, std::string paramname);

private:
std::string parseString();

Expand All @@ -33,8 +38,11 @@ class ChopperConfiguration
std::vector<double> parseStringDbl(std::string instring);
/// Parse string to an integer vector
std::vector<int> parseStringInt(std::string instring);

};

typedef boost::shared_ptr<ChopperConfiguration> ChopperConfiguration_sptr;

/** SaveGSASInstrumentFile : TODO: DESCRIPTION
Copyright &copy; 2013 ISIS Rutherford Appleton Laboratory & NScD Oak Ridge National Laboratory
Expand Down Expand Up @@ -84,25 +92,31 @@ class DLLExport SaveGSASInstrumentFile : public API::Algorithm
void initConstants(double chopperfrequency);

///
ChopperConfiguration setupPG3Constants(int intfrequency);
ChopperConfiguration_sptr setupPG3Constants(int intfrequency);
///
ChopperConfiguration setupNOMConstants(int intfrequency);
ChopperConfiguration_sptr setupNOMConstants(int intfrequency);

/// Convert to GSAS instrument file
void convertToGSAS(std::vector<int> banks, std::string gsasinstrfilename);
void convertToGSAS(std::vector<unsigned int> banks, std::string gsasinstrfilename);

/// Build a data structure for GSAS's tabulated peak profile
void buildGSASTabulatedProfile(int bank);
void buildGSASTabulatedProfile(unsigned int bankid);

/// Write out .prm/.iparm file
void writePRM(int bank, size_t numbanks, std::string prmfilename, bool isfirstbank);
void writePRM(unsigned int bankid, size_t numbanks, std::string prmfilename, bool isfirstbank);

///
void makeParameterConsistent();

/// Caclualte L2 from DIFFC and L1
double calL2FromDtt1(double difc, double L1, double twotheta);

/// Calculate TOF difference
double calTOF(double n, double ep, double eq, double er, double tp, double tq, double tr, double dsp);

/// Calculate a value related to (alph0, alph1, alph0t, alph1t) or (beta0, beta1, beta0t, beta1t)
double aaba(double n, double ea1, double ea2, double ta1, double ta2, double dsp);

/// Input workspace
DataObjects::TableWorkspace_sptr m_inpWS;

Expand All @@ -127,6 +141,9 @@ class DLLExport SaveGSASInstrumentFile : public API::Algorithm
/// Output file name
std::string m_gsasFileName;

/// Chopper configuration
ChopperConfiguration_sptr m_configuration;

};

/// Examine whether str1's last few characters are same as str2
Expand Down
184 changes: 118 additions & 66 deletions Code/Mantid/Framework/Algorithms/src/SaveGSASInstrumentFile.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -208,7 +208,7 @@ namespace Algorithms

makeParameterConsistent();

convertToGSAS(banks, outputfilename);
convertToGSAS(m_bankIDsOutput, m_gsasFileName);

return;
}
Expand Down Expand Up @@ -269,7 +269,7 @@ namespace Algorithms
}

//----------------------------------------------------------------------------------------------
ChopperConfiguration SaveGSASInstrumentFile::setupPG3Constants(int intfrequency)
ChopperConfiguration_sptr SaveGSASInstrumentFile::setupPG3Constants(int intfrequency)
{
string bankidstr, cwlstr, mndspstr, mxdspstr, maxtofstr;

Expand Down Expand Up @@ -311,14 +311,16 @@ namespace Algorithms
// Create configuration
ChopperConfiguration conf(static_cast<double>(intfrequency), bankidstr, cwlstr, mndspstr, mxdspstr, maxtofstr);

return conf;
ChopperConfiguration_sptr confsptr = boost::make_shared<ChopperConfiguration>(conf);

return confsptr;
}

//----------------------------------------------------------------------------------------------
/** Set up the converting constants for NOMAD
* @param intfrequency :: frequency in integer
*/
ChopperConfiguration SaveGSASInstrumentFile::setupNOMConstants(int intfrequency)
ChopperConfiguration_sptr SaveGSASInstrumentFile::setupNOMConstants(int intfrequency)
{
// Set up string
string bankidstr, cwlstr, mndspstr, mxdspstr, maxtofstr;
Expand All @@ -340,8 +342,9 @@ namespace Algorithms

// Create configuration
ChopperConfiguration conf(static_cast<float>(intfrequency), bankidstr, cwlstr, mndspstr, mxdspstr, maxtofstr);
ChopperConfiguration_sptr confsptr = boost::make_shared<ChopperConfiguration>(conf);

return conf;
return confsptr;
}


Expand Down Expand Up @@ -388,9 +391,9 @@ namespace Algorithms
* @param banks : list of banks (sorted) to .iparm or prm file
* @param gsasinstrfilename: string
*/
void SaveGSASInstrumentFile::convertToGSAS(vector<int> banks, string gsasinstrfilename)
void SaveGSASInstrumentFile::convertToGSAS(vector<unsigned int> banks, string gsasinstrfilename)
{
if (!m_config)
if (!m_configuration)
throw runtime_error("Not set up yet!");


Expand All @@ -400,7 +403,7 @@ namespace Algorithms
for (size_t ib = 0; ib < banks.size(); ++ib)
{
int bankid = banks[ib];
if (m_config.hasBank(bankid))
if (m_configuration->hasBank(bankid))
{
buildGSASTabulatedProfile(bankid);
writePRM(bankid, banks.size(), gsasinstrfilename, isfirstbank);
Expand All @@ -425,10 +428,54 @@ namespace Algorithms
@param pardict ::
*/
void SaveGSASInstrumentFile::buildGSASTabulatedProfile(int bank)
void SaveGSASInstrumentFile::buildGSASTabulatedProfile(unsigned int bankid)
{
// Init data structure
vector<double> gdsp(90, 0.);
vector<double> gdsp(90, 0.); // TOF_thermal(d_k)
vector<double> gtof(90, 0.); // TOF_thermal(d_k) - TOF(d_k)
vector<double> galpha(90, 0.); // delta(alpha)
vector<double> gbeta(90, 0.); // delta(beta)
vector<double> gpkX(90, 0.); // ratio (n) b/w thermal and epithermal neutron

double twotheta = m_configuration->getParameter(bankid, "TwoTheta");
double mx = m_configuration->getParameter(bankid, "Tcross");
double mxb = m_configuration->getParameter(bankid, "Width");

double zero = m_configuration->getParameter(bankid, "Zero");
double zerot = m_configuration->getParameter(bankid, "Zerot");
double dtt1 = m_configuration->getParameter(bankid, "Dtt1");
double dtt1t = m_configuration->getParameter(bankid, "Dtt1t");
double dtt2 = m_configuration->getParameter(bankid, "Dtt2");

double alph0 = m_configuration->getParameter(bankid, "Alph0");
double alph1 = m_configuration->getParameter(bankid, "Alph1");
double alph0t = m_configuration->getParameter(bankid, "Alph0t");
double alph1t = m_configuration->getParameter(bankid, "Alph1t");

double beta0 = m_configuration->getParameter(bankid, "Beta0");
double beta1 = m_configuration->getParameter(bankid, "Beat1");
double beta0t = m_configuration->getParameter(bankid, "Beta0t");
double beta1t = m_configuration->getParameter(bankid, "Beta1t");

double instC = dtt1 - 4*(alph0+alph1);

double mxdsp = m_configuration->getParameter(bankid, "MaxDsp");
double mndsp = m_configuration->getParameter(bankid, "MinDsp");


double ddstep = ((1.05*mxdsp)-(0.9*mndsp))/90.;

for (size_t k = 0; k < 90; ++k)
{
gdsp[k] = (0.9*mndsp)+(static_cast<double>(k)*ddstep);
double rd = 1.0/gdsp[k];
double dmX = mx-rd;
gpkX[k] = 0.5*erfc(mxb*dmX); // # this is n in the formula
gtof[k] = calTOF(gpkX[k], zero, dtt1 ,dtt2, zerot, dtt1t, -dtt2, gdsp[k]);
gdt[k] = gtof[k] - (instC*gdsp[k]);
galpha[k] = aaba(gpkX[k], alph0, alph1, alph0t, alph1t, gdsp[k]);
gbeta[k] = aaba(gpkX[k], beta0, beta1, beta0t, beta1t, gdsp[k]);
}

/** To translate
gdsp = np.zeros(90) # d_k
Expand Down Expand Up @@ -485,23 +532,21 @@ namespace Algorithms
}


/** Write out .prm/.iparm file
Arguments:
- bank : integer, bank ID
- numbanks: integer, total number of banks written in file
- prmfilename: output file name
- isfirstbank: bool
*/
void SaveGSASInstrumentFile::writePRM(int bank, size_t numbanks, std::string prmfilename, bool isfirstbank)
//----------------------------------------------------------------------------------------------
/** Write out .prm/.iparm file
* @bankid : integer, bank ID
* @numbanks: integer, total number of banks written in file
* @prmfilename: output file name
* @isfirstbank: bool
*/
void SaveGSASInstrumentFile::writePRM(unsigned int bankid, size_t numbanks, std::string prmfilename, bool isfirstbank)
{
// Obtrain instrument parameters
map<string, double>& pardict = m_dict[bank];

double dtt1 = getParameter(pardict, "Dtt1");
double alph0 = getParameter(pardict, "Alph0");
double alph1 = getParameter(pardict, "Alph1");
double cwl = getParameter(pardict, "CWL");
double zero = m_configuration->getParameter(bankid, "Zero");
double dtt1 = m_configuration->getParameter(bankid, "Dtt1");
double alph0 = m_configuration->getParameter(bankid, "Alph0");
double alph1 = m_configuration->getParameter(bankid, "Alph1");
double twotheta = m_configuration->getParameter(bankid, "TwoTheta");
double cwl = m_configuration->getParameter(bankid, "CWL");

// FIXME ::
throw runtime_error("Test (compile and run) to use fprintf() in Mantid");
Expand Down Expand Up @@ -530,6 +575,11 @@ namespace Algorithms
<< "INS HTYPE PNTR \n";
}

printf("INS %2d ICONS%10.3f%10.3f%10.3f %10.3f%5d%10.3f\n", bankid, instC*1.00009, 0.0, zero,0.0, 0, 0.0);
printf("INS %2dBNKPAR%10.3f%10.3f%10.3f%10.3f%10.3f%5d%5d\n", bankid, m_L2, twotheta, 0, 0, 0.2, 1, 1);



/** To translate
Expand Down Expand Up @@ -610,6 +660,47 @@ namespace Algorithms
}


/** Calculate TOF difference
* @param ep :: zero
* @param eq :: dtt1
* @param er :: dtt2
* @param tp :: zerot
* @param tq :: dtt1t
* @param er :: dtt2t
*/
double SaveGSASInstrumentFile::calTOF(double n, double ep, double eq, double er, double tp, double tq, double tr, double dsp)
{
// Epithermal
// double te = zero + d*dtt1 + 0.5*dtt2*erfc( (1/d-1.05)*10 );
// Thermal
// double tt = zerot + d*dtt1t + dtt2t/d;
// Total TOF
// double t = n*te + (1-n) tt

// FIXME Is this equation for TOF^e correct?
double te = ep + (eq*dsp) + er*0.5*erfc(((1.0/dsp)-1.05)*10.0);
double tt = tp + (tq*dsp) + (tr/dsp);
double t = (n*te) + tt - (n*tt);

return t;
}

//----------------------------------------------------------------------------------------------
/** Calculate a value related to alph0, alph1, alph0t, alph1t or
* beta0, beta1, beta0t, beta1t
*/
double SaveGSASInstrumentFile::aaba(double n, double ea1, double ea2, double ta1, double ta2, double dsp)
{
double ea = ea1 + (ea2*dsp);
double ta = ta1 - (ta2/dsp);
double am1 = (n*ea) + ta - (n*ta);
double a = 1.0/am1;

return a;
}



} // namespace Algorithms
} // namespace Mantid

Expand All @@ -622,30 +713,7 @@ namespace Algorithms
// from random import *
// import numpy as np

/** Calculate TOF difference
* @param ep :: zero
* @param eq :: dtt1
* @param er :: dtt2
* @param tp :: zerot
* @param tq :: dtt1t
* @param er :: dtt2t
*/
double tofh(double n, double ep, double eq, double er, double tp, double tq, double tr, double dsp)
{
// Epithermal
// double te = zero + d*dtt1 + 0.5*dtt2*erfc( (1/d-1.05)*10 );
// Thermal
// double tt = zerot + d*dtt1t + dtt2t/d;
// Total TOF
// double t = n*te + (1-n) tt

// FIXME Is this equation for TOF^e correct?
double te = ep + (eq*dsp) + er*0.5*erfc(((1.0/dsp)-1.05)*10.0);
double tt = tp + (tq*dsp) + (tr/dsp);
double t = (n*te) + tt - (n*tt);

return t;
}



/** Complementary error function
Expand All @@ -663,23 +731,7 @@ double erfc(double xx)
return y;
}

/** Calculate a value related to alph0, alph1, alph0t, alph1t or
beta0, beta1, beta0t, beta1t
*/
double aaba(double n, double ea1, double ea2, double ta1, double ta2, double dsp)
{
/*
double g = g0 + g1*d;
double gt = gt1 + g1t*d;
a = 1/(n*g + (1-n)gt)
*/
double ea = ea1 + (ea2*dsp);
double ta = ta1 - (ta2/dsp);
double am1 = (n*ea) + ta - (n*ta);
double a = 1.0/am1;

return a;
}


/** Initialize constant library
Expand Down

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