diff --git a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
index 69601604f705d05258cb1838e948873095112d72..6ad0f6a1f94c968ec5a51bed545766129c86a024 100644
--- a/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
+++ b/Framework/Crystal/src/OptimizeLatticeForCellType.cpp
@@ -92,7 +92,7 @@ void OptimizeLatticeForCellType::exec() {
runWS.push_back(ws);
if (perRun) {
- std::vector<std::pair<std::string, bool>> criteria;
+ std::vector<std::pair<std::string, bool> > criteria;
// Sort by run number
criteria.push_back(std::pair<std::string, bool>("runnumber", true));
ws->sort(criteria);
@@ -130,7 +130,8 @@ void OptimizeLatticeForCellType::exec() {
IAlgorithm_sptr fit_alg;
try {
fit_alg = createChildAlgorithm("Fit", -1, -1, false);
- } catch (Exception::NotFoundError &) {
+ }
+ catch (Exception::NotFoundError &) {
g_log.error("Can't locate Fit algorithm");
throw;
}
@@ -146,15 +147,13 @@ void OptimizeLatticeForCellType::exec() {
double chisq = fit_alg->getProperty("OutputChi2overDoF");
Geometry::UnitCell refinedCell = latticeFunction->getUnitCell();
- /*std::vector<double> sigabc;
- for (size_t i = 0; i < latticeFunction->nParams(); i++)
- sigabc.push_back(latticeFunction->getError(i));*/
IAlgorithm_sptr ub_alg;
try {
ub_alg =
createChildAlgorithm("FindUBUsingLatticeParameters", -1, -1, false);
- } catch (Exception::NotFoundError &) {
+ }
+ catch (Exception::NotFoundError &) {
g_log.error("Can't locate FindUBUsingLatticeParameters algorithm");
throw;
}
@@ -178,8 +177,44 @@ void OptimizeLatticeForCellType::exec() {
refinedCell.errorc(), refinedCell.erroralpha(),
refinedCell.errorbeta(), refinedCell.errorgamma());
+ // From latcon.py by Art Schultz
+ double alpha1 = refinedCell.alpha() - 0.5 * refinedCell.erroralpha();
+ double Va1 =
+ UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(), alpha1,
+ refinedCell.beta(), refinedCell.gamma()).volume();
+ double alpha2 = refinedCell.alpha() + 0.5 * refinedCell.erroralpha();
+ double Va2 =
+ UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(), alpha2,
+ refinedCell.beta(), refinedCell.gamma()).volume();
+ double delta_V_alpha = Va2 - Va1;
+
+ double beta1 = refinedCell.beta() - 0.5 * refinedCell.errorbeta();
+ Va1 = UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(),
+ refinedCell.alpha(), beta1, refinedCell.gamma()).volume();
+ double beta2 = refinedCell.beta() + 0.5 * refinedCell.errorbeta();
+ Va2 = UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(),
+ refinedCell.alpha(), beta2, refinedCell.gamma()).volume();
+ double delta_V_beta = Va2 - Va1;
+
+ double gamma1 = refinedCell.gamma() - 0.5 * refinedCell.errorgamma();
+ Va1 = UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(),
+ refinedCell.alpha(), refinedCell.beta(), gamma1).volume();
+ double gamma2 = refinedCell.gamma() + 0.5 * refinedCell.errorgamma();
+ Va2 = UnitCell(refinedCell.a(), refinedCell.b(), refinedCell.c(),
+ refinedCell.alpha(), refinedCell.beta(), gamma2).volume();
+ double delta_V_gamma = Va2 - Va1;
+
+ double sigV = refinedCell.volume() *
+ sqrt(std::pow(refinedCell.errora() / refinedCell.a(), 2) +
+ std::pow(refinedCell.errorb() / refinedCell.b(), 2) +
+ std::pow(refinedCell.errorc() / refinedCell.c(), 2) +
+ std::pow(delta_V_alpha / refinedCell.volume(), 2) +
+ std::pow(delta_V_beta / refinedCell.volume(), 2) +
+ std::pow(delta_V_gamma / refinedCell.volume(), 2));
+
// Show the modified lattice parameters
- g_log.notice() << runWS[i_run]->getName() << " " << o_lattice << "\n";
+ g_log.notice() << runWS[i_run]->getName() << " " << o_lattice << " "
+ << sigV << "\n";
runWS[i_run]->mutableSample().setOrientedLattice(&o_lattice);
@@ -205,9 +240,9 @@ void OptimizeLatticeForCellType::exec() {
runWS[i_run]->getName() +
".integrate");
savePks_alg->executeAsChildAlg();
- g_log.notice() << "See output file: "
- << outputdir + "ls" + runWS[i_run]->getName() +
- ".integrate"
+ g_log.notice() << "See output file: " << outputdir + "ls" +
+ runWS[i_run]->getName() +
+ ".integrate"
<< "\n";
// Save UB
Mantid::API::IAlgorithm_sptr saveUB_alg =
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h b/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
index 4dcbd5a94460d6d69d4fa20d75582735d37ff857..67eb47ce152dda3fa56d3989f2c9750dd308daae 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
@@ -121,6 +121,7 @@ public:
void setErroralpha(double _alphaerr, const int angleunit = angDegrees);
void setErrorbeta(double _betaerr, const int angleunit = angDegrees);
void setErrorgamma(double _gammaerr, const int angleunit = angDegrees);
+ void setErrorvolume(double _volerr);
// Get errors in latice parameters
double errora() const;
double errorb() const;
@@ -128,6 +129,7 @@ public:
double erroralpha(const int angleunit = angDegrees) const;
double errorbeta(const int angleunit = angDegrees) const;
double errorgamma(const int angleunit = angDegrees) const;
+ double errorvolume() const;
// Access private variables
const Kernel::DblMatrix &getG() const;
const Kernel::DblMatrix &getGstar() const;
diff --git a/Framework/Geometry/src/Crystal/UnitCell.cpp b/Framework/Geometry/src/Crystal/UnitCell.cpp
index ed6f2b9b3fa66514c4b9c56dc3841864ddb760a1..eb9e6248e58c06f2ab84c6947583f46dbd962c9d 100644
--- a/Framework/Geometry/src/Crystal/UnitCell.cpp
+++ b/Framework/Geometry/src/Crystal/UnitCell.cpp
@@ -21,7 +21,7 @@ UnitCell::UnitCell() : da(6), ra(6), errorda(6), G(3, 3), Gstar(3, 3), B(3, 3) {
da[0] = da[1] = da[2] = 1.;
da[3] = da[4] = da[5] = deg2rad * 90.0;
errorda[0] = errorda[1] = errorda[2] = errorda[3] = errorda[4] = errorda[5] =
- 0.0;
+ errorda[6] = 0.0;
recalculate();
}
@@ -50,7 +50,7 @@ UnitCell::UnitCell(double _a, double _b, double _c)
// Angles are 90 degrees in radians ->Pi/2
da[3] = da[4] = da[5] = 0.5 * M_PI;
errorda[0] = errorda[1] = errorda[2] = errorda[3] = errorda[4] = errorda[5] =
- 0.0;
+ errorda[6] = 0.0;
recalculate();
}
@@ -75,7 +75,7 @@ UnitCell::UnitCell(double _a, double _b, double _c, double _alpha, double _beta,
da[5] = _gamma;
}
errorda[0] = errorda[1] = errorda[2] = errorda[3] = errorda[4] = errorda[5] =
- 0.0;
+ errorda[6] = 0.0;
recalculate();
}
@@ -266,6 +266,11 @@ double UnitCell::errorgamma(const int angleunit) const {
}
}
+/** Get lattice parameter error
+@return errorc :: errorlattice parameter \f$ volume \f$ (in \f$ \mbox{\AA} \f$ )
+*/
+double UnitCell::errorvolume() const { return errorda[6]; }
+
/** Set lattice parameters
@param _a, _b, _c, _alpha, _beta, _gamma :: lattice parameters\n
@param angleunit :: units for angle, of type #AngleUnits . Default is degrees.
@@ -405,6 +410,11 @@ void UnitCell::setErrorgamma(double _gammaerr, const int angleunit) {
errorda[5] = _gammaerr;
}
+/** Set lattice parameter error
+@param _cerr :: lattice parameter \f$ volume \f$ error (in \f$ \mbox{\AA} \f$
+)*/
+void UnitCell::setErrorvolume(double _volerr) { errorda[6] = _volerr; }
+
/// Return d-spacing (\f$ \mbox{ \AA } \f$) for a given h,k,l coordinate
double UnitCell::d(double h, double k, double l) const {
return 1.0 / dstar(V3D(h, k, l));
@@ -575,7 +585,8 @@ std::ostream &operator<<(std::ostream &out, const UnitCell &unitCell) {
<< std::setw(12) << unitCell.c() << std::fixed << std::setprecision(6)
<< std::setw(12) << unitCell.alpha() << std::fixed << std::setprecision(6)
<< std::setw(12) << unitCell.beta() << std::fixed << std::setprecision(6)
- << std::setw(12) << unitCell.gamma();
+ << std::setw(12) << unitCell.gamma() << std::fixed << std::setprecision(6)
+ << std::setw(12) << unitCell.volume();
// write out the uncertainty if there is a positive one somewhere
if ((unitCell.errora() > 0) || (unitCell.errorb() > 0) ||
@@ -589,7 +600,8 @@ std::ostream &operator<<(std::ostream &out, const UnitCell &unitCell) {
<< std::setw(12) << unitCell.erroralpha() << std::fixed
<< std::setprecision(6) << std::setw(12) << unitCell.errorbeta()
<< std::fixed << std::setprecision(6) << std::setw(12)
- << unitCell.errorgamma();
+ << unitCell.errorgamma() << std::fixed << std::setprecision(6)
+ << std::setw(12) << unitCell.errorvolume();
return out;
}
@@ -607,12 +619,12 @@ std::string unitCellToStr(const UnitCell &unitCell) {
UnitCell strToUnitCell(const std::string &unitCellString) {
boost::char_separator<char> separator(" ");
- boost::tokenizer<boost::char_separator<char>> cellTokens(unitCellString,
- separator);
+ boost::tokenizer<boost::char_separator<char> > cellTokens(unitCellString,
+ separator);
std::vector<double> components;
- for (boost::tokenizer<boost::char_separator<char>>::iterator token =
+ for (boost::tokenizer<boost::char_separator<char> >::iterator token =
cellTokens.begin();
token != cellTokens.end(); ++token) {
components.push_back(boost::lexical_cast<double>(*token));