// Write SettingsBlock keywords
bool UChromaSession::writeSettingsBlock(LineParser& parser)
{
parser.writeLineF("%s\n", UChromaSession::inputBlock(UChromaSession::SettingsBlock));
parser.writeLineF(" %s \"%s\" %i %i %s %i\n", UChromaSession::settingsKeyword(UChromaSession::ImageExportKeyword), qPrintable(imageExportFileName_), imageExportWidth_, imageExportHeight_, UChromaSession::imageFormatExtension(imageExportFormat_), imageExportMaintainAspect_);
parser.writeLineF("%s\n", UChromaSession::settingsKeyword(UChromaSession::EndSettingsKeyword));
return true;
}
// Write ViewBlock keywords
bool UChromaSession::writeViewBlock(LineParser& parser)
{
parser.writeLineF("%s\n", UChromaSession::inputBlock(UChromaSession::ViewBlock));
parser.writeLineF(" %s %i %i\n", UChromaSession::viewKeyword(UChromaSession::GridKeyword), viewLayout_.nColumns(), viewLayout_.nRows());
// Loop over defined panes
for (ViewPane* pane = viewLayout_.panes(); pane != NULL; pane = pane->next) writeViewPaneBlock(parser, pane);
parser.writeLineF("%s\n", UChromaSession::viewKeyword(UChromaSession::EndViewKeyword));
return true;
}
// Write FitResultsBlock keywords
bool UChromaSession::writeFitResultsBlock(LineParser& parser, DataSpaceRange* range, int rangeID, int indentLevel)
{
// Construct indent string
char* indent = new char[indentLevel*2+1];
for (int n=0; n<indentLevel*2; ++n) indent[n] = ' ';
indent[indentLevel*2] = '\0';
parser.writeLineF("%s %s %i\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::FitResultsBlockKeyword), rangeID);
for (NamedValue* value = range->fittedValues(); value != NULL; value = value->next) parser.writeLineF("%s %s %s %e\n", indent, UChromaSession::fitResultsKeyword(UChromaSession::FittedValueKeyword), qPrintable(value->name()), value->value());
parser.writeLineF("%s %s\n", indent, UChromaSession::fitResultsKeyword(UChromaSession::EndFitResultsKeyword));
return true;
}
// Write Configuration as CONFIG
bool Export::writeConfigurationDLPOLY(LineParser& parser, Configuration* cfg, const char* header)
{
// Write title
parser.writeLineF("%s\n", header);
// Write keytrj and imcon
if (cfg->box()->type() == Box::NonPeriodicBox) parser.writeLineF("%10i%10i\n", 0, 0);
else if (cfg->box()->type() == Box::CubicBox) parser.writeLineF("%10i%10i\n", 0, 1);
else if (cfg->box()->type() == Box::OrthorhombicBox) parser.writeLineF("%10i%10i\n", 0, 2);
else parser.writeLineF("%10i%10i\n", 0, 3);
// Write Cell
if (cfg->box()->type() != Box::NonPeriodicBox)
{
Matrix3 axes = cfg->box()->axes();
parser.writeLineF("%20.12f%20.12f%20.12f\n", axes[0], axes[1], axes[2]);
parser.writeLineF("%20.12f%20.12f%20.12f\n", axes[3], axes[4], axes[5]);
parser.writeLineF("%20.12f%20.12f%20.12f\n", axes[6], axes[7], axes[8]);
}
// Write Atoms
for (int n=0; n<cfg->nAtoms(); ++n)
{
Atom* i = cfg->atom(n);
parser.writeLineF("%-6s%10i%20.10f\n%20.12f%20.12f%20.12f\n", cfg->type(i->localTypeIndex())->name(), n+1, PeriodicTable::element(i->element()).isotope(0)->atomicWeight(), i->r().x, i->r().y, i->r().z);
}
Messenger::print("Export: Finished writing model CONFIG file.\n");
return true;
}
// Write Configuration as XYZ
bool Export::writeConfigurationXYZ(LineParser& parser, Configuration* cfg, const char* header)
{
// Write number of atoms and title
if (!parser.writeLineF("%i\n", cfg->nAtoms())) return false;
if (!parser.writeLineF("%s\n", header)) return false;
// Write Atoms
for (int n=0; n<cfg->nAtoms(); ++n)
{
Atom* i = cfg->atom(n);
if (!parser.writeLineF("%-3s %10.4f %10.4f %10.4f\n", PeriodicTable::element(i->element()).symbol(), i->r().x, i->r().y, i->r().z)) return false;
}
return true;
}
// Write DataSetBlock keywords
bool UChromaSession::writeDataSetBlock(LineParser& parser, DataSet* dataSet, int indentLevel)
{
// Construct indent string
char* indent = new char[indentLevel*2+1];
for (int n=0; n<indentLevel*2; ++n) indent[n] = ' ';
indent[indentLevel*2] = '\0';
parser.writeLineF("%s %s '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::DataSetDefinitionKeyword), qPrintable(dataSet->name()));
if (dataSet->dataSource() == DataSet::FileSource) parser.writeLineF("%s %s %s '%s'\n", indent, UChromaSession::dataSetKeyword(UChromaSession::SourceKeyword), DataSet::dataSource(dataSet->dataSource()), qPrintable(dataSet->sourceFileName()));
else parser.writeLineF("%s %s %s\n", indent, UChromaSession::dataSetKeyword(UChromaSession::SourceKeyword), DataSet::dataSource(dataSet->dataSource()));
parser.writeLineF("%s %s %f\n", indent, UChromaSession::dataSetKeyword(UChromaSession::ZKeyword), dataSet->data().z());
parser.writeLineF("%s %s\n", indent, UChromaSession::dataSetKeyword(UChromaSession::DataKeyword));
for (int n=0; n< dataSet->data().nPoints(); ++n) parser.writeLineF("%s %f %f\n", indent, dataSet->data().x(n), dataSet->data().y(n));
parser.writeLineF("%s End%s\n", indent, UChromaSession::dataSetKeyword(UChromaSession::DataKeyword));
parser.writeLineF("%s %s\n", indent, UChromaSession::dataSetKeyword(UChromaSession::EndDataSetKeyword));
return true;
}
/*
* \brief Perform some MD
* \details Evolve the current Configuration using a simple molecular dynamics algorithm.
*
* This is a parallel routine, with processes operating in process groups.
*/
bool DUQ::md(Configuration& cfg, double cutoffDistance, int nSteps, double deltaT)
{
// Check input values if necessary
if (cutoffDistance < 0.0) cutoffDistance = pairPotentialRange_;
const double cutoffSq = cutoffDistance * cutoffDistance;
const double temperature = cfg.temperature();
bool writeTraj = false;
bool calcEnergy = true;
int writeFreq = 10;
// Print summary of parameters
Messenger::print("MD: Number of steps = %i\n", nSteps);
Messenger::print("MD: Cutoff distance is %f\n", cutoffDistance);
Messenger::print("MD: Timestep = %10.3e ps\n", deltaT);
if (writeTraj) Messenger::print("MD: Trajectory file '%s' will be appended.\n");
else Messenger::print("MD: Trajectory file off.\n");
Messenger::print("MD: Energy %s be calculated at each step.\n", calcEnergy ? "will" : "will not");
Messenger::print("MD: Summary will be written every %i step(s).\n", writeFreq);
// Create force arrays as simple double arrays (easier to sum with MPI) - others are Vec3<double> arrays
Array<double> mass(cfg.nAtoms()), fx(cfg.nAtoms()), fy(cfg.nAtoms()), fz(cfg.nAtoms());
Array< Vec3<double> > a(cfg.nAtoms()), v(cfg.nAtoms()), deltaR(cfg.nAtoms());
// Variables
int n, maxDeltaId;
Atom* atoms = cfg.atoms();
Atom* i;
double maxDelta, deltaSq, massSum, tInstant, ke, tScale, pe;
double deltaTSq = deltaT*deltaT;
Vec3<double> vCom;
double maxForce = 100.0;
/*
* Calculation Begins
*/
// Assign random velocities to start... (grab atomic masses at the same time...)
Messenger::print("Assigning random velocities...\n");
vCom.zero();
massSum = 0.0;
for (n=0; n<cfg.nAtoms(); ++n)
{
i = cfg.atom(n);
v[n].x = exp(DUQMath::random()-0.5) / sqrt(TWOPI);
v[n].y = exp(DUQMath::random()-0.5) / sqrt(TWOPI);
v[n].z = exp(DUQMath::random()-0.5) / sqrt(TWOPI);
mass[n] = PeriodicTable::element(i->element()).isotope(0)->atomicWeight();
vCom += v[n] * mass[n];
massSum += mass[n];
}
// Remove velocity shift
vCom /= massSum;
v -= vCom;
// Calculate instantaneous temperature
// J = kg m2 s-2 --> 10 J = g Ang2 ps-2
// If ke is in units of [g mol-1 Angstroms2 ps-2] then must use kb in units of 10 J mol-1 K-1 (= 0.8314462)
const double kb = 0.8314462;
ke = 0.0;
pe = 0.0;
for (n=0; n<cfg.nAtoms(); ++n) ke += 0.5 * mass[n] * v[n].dp(v[n]);
tInstant = ke * 2.0 / (3.0 * cfg.nAtoms() * kb);
// Rescale velocities for desired temperature
tScale = sqrt(temperature / tInstant);
for (n=0; n<cfg.nAtoms(); ++n) v[n] *= tScale;
// Open trajectory file (if requested)
LineParser trajParser;
if (writeTraj)
{
Dnchar trajectoryFile = cfg.name();
trajectoryFile.strcat(".md.xyz");
if (Comm.master())
{
if ((!trajParser.openOutput(trajectoryFile, true)) || (!trajParser.isFileGoodForWriting()))
{
Messenger::error("Failed to open MD trajectory output file '%s'.\n", trajectoryFile.get());
Comm.decide(false);
return false;
}
Comm.decide(true);
}
else if (!Comm.decision()) return false;
}
// Write header to screen
if (calcEnergy) Messenger::print(" Step T(K) K.E.(kJ/mol) P.E.(kJ/mol) Etot(kJ/mol)\n");
else Messenger::print(" Step T(K) K.E.(kj/mol)\n");
// Start a timer
Timer timer;
// Ready to do MD propagation of system
timer.start();
Comm.resetAccumulatedTime();
for (int step=0; step<nSteps; ++step)
{
// deltaT = 0.001;
// deltaTSq = deltaT*deltaT;
// // Velocity Verlet first stage (A) and zero forces
// // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2
// // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt
// // B: a(t+dt) = F(t+dt)/m
// // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt
// maxDelta = 0.0;
// maxDeltaId = -1;
// for (n=0; n<cfg.nAtoms(); ++n)
// {
// // Calculate position deltas and determine maximum displacement for current timestep
// deltaR[n] = v[n]*deltaT + a[n]*0.5*deltaTSq;
// deltaSq = deltaR[n].magnitudeSq();
// if (deltaSq > maxDelta)
// {
// maxDelta = deltaSq;
// maxDeltaId = n;
// }
// }
// maxDelta = sqrt(maxDelta);
// Messenger::print("Current timestep (%e) will give a maximum displacement of %f Angstroms\n", deltaT, maxDelta);
// if (step > 0)
// {
// do
// {
// deltaT *= (v[maxDeltaId]*deltaT + a[maxDeltaId]*0.5*deltaTSq).magnitude() > maxDisplacement ? 0.99 : 1.01;
// deltaTSq = deltaT*deltaT;
// } while (fabs((v[maxDeltaId]*deltaT + a[maxDeltaId]*0.5*deltaTSq).magnitude() - maxDisplacement) > (maxDisplacement*0.05));
// // Adjust timestep to give maximum movement and avoid explosion
// // dR/dT = v + a*deltaT
// // printf("Deriv = %f %f\n", (v[maxDeltaId]+a[maxDeltaId]*deltaT).magnitude(), (v[maxDeltaId]+a[maxDeltaId]*deltaT).magnitude() / (maxDelta - 0.1));
// // deltaT = 1.0 / ((v[maxDeltaId]+a[maxDeltaId]*deltaT).magnitude() / 0.1);
// // printf("xxx = %f %f\n", 1.0 / deltaT, (maxDelta/maxDisplacement) * (v[maxDeltaId]+a[maxDeltaId]*deltaT).magnitude());
// // // deltaT = 0.000564480;
// // deltaT = 1.0 / ((maxDelta/maxDisplacement) * (v[maxDeltaId]+a[maxDeltaId]*deltaT).magnitude());
// // deltaT = deltaT/2.0;
// printf("New DeltaT = %f\n", deltaT);
// }
// // TEST - Check max displacement with new deltaT
// maxDelta = 0.0;
// for (n=0; n<cfg.nAtoms(); ++n)
// {
// // Calculate position deltas and determine maximum displacement for current timestep
// deltaR[n] = v[n]*deltaT + a[n]*0.5*deltaTSq;
// deltaSq = deltaR[n].magnitudeSq();
// if (deltaSq > maxDelta) maxDelta = deltaSq;
// }
// printf("New max delta = %f\n", sqrt(maxDelta));
for (n=0; n<cfg.nAtoms(); ++n)
{
i = cfg.atom(n);
// Propagate positions (by whole step)...
i->translateCoordinates(v[n]*deltaT + a[n]*0.5*deltaTSq);
// ...velocities (by half step)...
v[n] += a[n]*0.5*deltaT;
// Zero force ready for next calculation
fx[n] = 0.0;
fy[n] = 0.0;
fz[n] = 0.0;
}
// Grain coordinates will have changed...
cfg.updateGrains();
// Calculate forces - must multiply by 100.0 to convert from kJ/mol to 10J/mol (internal MD units)
totalForces(cfg, fx, fy, fz, cutoffSq);
fx *= 100.0;
fy *= 100.0;
fz *= 100.0;
// // Cap forces
// for (n=0; n<cfg.nAtoms(); ++n)
// {
// // Calculate position deltas and determine maximum displacement for current timestep
// if (fx[n] < maxForce) fx[n] = -maxForce;
// else if (fx[n] > maxForce) fx[n] = maxForce;
// if (fy[n] < maxForce) fy[n] = -maxForce;
// else if (fy[n] > maxForce) fy[n] = maxForce;
// if (fz[n] < maxForce) fz[n] = -maxForce;
// else if (fz[n] > maxForce) fz[n] = maxForce;
// }
// Velocity Verlet second stage (B) and velocity scaling
// A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2
// A: v(t+dt/2) = v(t) + 0.5*a(t)*dt
// B: a(t+dt) = F(t+dt)/m
// B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt
ke = 0.0;
for (n=0; n<cfg.nAtoms(); ++n)
{
// Determine new accelerations
a[n].set(fx[n], fy[n], fz[n]);
a[n] /= mass[n];
// ..and finally velocities again (by second half-step)
v[n] += a[n]*0.5*deltaT;
ke += 0.5 * mass[n] * v[n].dp(v[n]);
}
// Rescale velocities for desired temperature
tInstant = ke * 2.0 / (3.0 * cfg.nAtoms() * kb);
tScale = sqrt(temperature / tInstant);
v *= tScale;
// Convert ke from 10J mol-1 to kJ/mol
ke *= 0.01;
// Calculate step energy
if (calcEnergy) pe = intergrainEnergy(cfg) + intramolecularEnergy(cfg);
// Write step summary?
if (step%writeFreq == 0)
{
if (calcEnergy) Messenger::print(" %-10i %10.3e %10.3e %10.3e %10.3e\n", step+1, tInstant, ke, pe, ke+pe);
else Messenger::print(" %-10i %10.3e %10.3e\n", step+1, tInstant, ke);
}
// Save trajectory frame
if (writeTraj)
{
if (Comm.master())
{
// Write number of atoms
trajParser.writeLineF("%i\n", cfg.nAtoms());
// Construct and write header
Dnchar header(-1, "Step %i of %i, T = %10.3e, ke = %10.3e", step+1, nSteps, tInstant, ke);
if (calcEnergy) header.strcatf(", pe = %10.3e, tot = %10.3e", pe, ke+pe);
trajParser.writeLineF("%s\n", header.get());
// Write Atoms
for (int n=0; n<cfg.nAtoms(); ++n)
{
i = cfg.atom(n);
trajParser.writeLineF("%-3s %10.3f %10.3f %10.3f\n", PeriodicTable::element(i->element()).symbol(), i->r().x, i->r().y, i->r().z);
}
}
else if (!Comm.decision()) return false;
}
}
timer.stop();
// Close trajectory file
if (writeTraj && Comm.master()) trajParser.closeFiles();
Messenger::print("%i molecular dynamics steps performed (%s work, %s comms)\n", nSteps, timer.timeString(), Comm.accumulatedTimeString());
// Increment configuration changeCount_
cfg.incrementCoordinateIndex();
/*
* Calculation End
*/
return true;
}
// Write CollectionBlock keywords
bool UChromaSession::writeCollectionBlock(LineParser& parser, Collection* collection, Collection::CollectionType type, int indentLevel)
{
// Construct indent string
char* indent = new char[indentLevel*2+1];
for (int n=0; n<indentLevel*2; ++n) indent[n] = ' ';
indent[indentLevel*2] = '\0';
if (type == Collection::MasterCollection) parser.writeLineF("%s%s '%s'\n", indent, UChromaSession::inputBlock(UChromaSession::CollectionBlock), qPrintable(collection->name()));
else if (type == Collection::FitCollection) parser.writeLineF("%s%s '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::FitBlockKeyword), qPrintable(collection->name()));
else if (type == Collection::ExtractedCollection) parser.writeLineF("%s%s '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::SliceBlockKeyword), qPrintable(collection->name()));
parser.writeLineF("%s %s \"%s\"\n", indent, UChromaSession::collectionKeyword(UChromaSession::DataDirectoryKeyword), qPrintable(collection->dataFileDirectory().absolutePath()));
// -- Transforms
parser.writeLineF("%s %s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::TransformXKeyword), stringBool(collection->transformEnabled(0)), qPrintable(collection->transformEquation(0)));
parser.writeLineF("%s %s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::TransformYKeyword), stringBool(collection->transformEnabled(1)), qPrintable(collection->transformEquation(1)));
parser.writeLineF("%s %s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::TransformZKeyword), stringBool(collection->transformEnabled(2)), qPrintable(collection->transformEquation(2)));
// -- Interpolation
parser.writeLineF("%s %s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::InterpolateKeyword), stringBool(collection->interpolate(0)), stringBool(collection->interpolate(2)));
parser.writeLineF("%s %s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::InterpolateConstrainKeyword), stringBool(collection->interpolateConstrained(0)), stringBool(collection->interpolateConstrained(2)));
parser.writeLineF("%s %s %f %f\n", indent, UChromaSession::collectionKeyword(UChromaSession::InterpolateStepKeyword), collection->interpolationStep(0), collection->interpolationStep(2));
// Colour Setup
parser.writeLineF("%s %s '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourSourceKeyword), Collection::colourSource(collection->colourSource()));
ColourScalePoint* csp;
QColor colour;
double value;
// -- Single Colour
colour = collection->colourScalePointColour(Collection::SingleColourSource);
parser.writeLineF("%s %s %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourSingleKeyword), colour.red(), colour.green(), colour.blue(), colour.alpha());
// -- RGB Gradient
colour = collection->colourScalePointColour(Collection::RGBGradientSource, 0);
value = collection->colourScalePointValue(Collection::RGBGradientSource, 0);
parser.writeLineF("%s %s %f %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourRGBGradientAKeyword), value, colour.red(), colour.green(), colour.blue(), colour.alpha());
colour = collection->colourScalePointColour(Collection::RGBGradientSource, 1);
value = collection->colourScalePointValue(Collection::RGBGradientSource, 1);
parser.writeLineF("%s %s %f %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourRGBGradientBKeyword), value, colour.red(), colour.green(), colour.blue(), colour.alpha());
// -- HSV Gradient
colour = collection->colourScalePointColour(Collection::HSVGradientSource, 0);
value = collection->colourScalePointValue(Collection::HSVGradientSource, 0);
parser.writeLineF("%s %s %f %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourHSVGradientAKeyword), value, colour.hue(), colour.saturation(), colour.value(), colour.alpha());
colour = collection->colourScalePointColour(Collection::HSVGradientSource, 1);
value = collection->colourScalePointValue(Collection::HSVGradientSource, 1);
parser.writeLineF("%s %s %f %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourHSVGradientBKeyword), value, colour.hue(), colour.saturation(), colour.value(), colour.alpha());
// -- Custom Gradient
for (csp = collection->customColourScalePoints(); csp != NULL; csp = csp->next)
{
parser.writeLineF("%s %s %f %i %i %i %i\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourCustomGradientKeyword), csp->value(), csp->colour().red(), csp->colour().green(), csp->colour().blue(), csp->colour().alpha());
}
// -- Alpha control
parser.writeLineF("%s %s '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourAlphaControlKeyword), Collection::alphaControl(collection->alphaControl()));
parser.writeLineF("%s %s %f\n", indent, UChromaSession::collectionKeyword(UChromaSession::ColourAlphaFixedKeyword), collection->fixedAlpha());
// Display
parser.writeLineF("%s %s %f '%s'\n", indent, UChromaSession::collectionKeyword(UChromaSession::LineStyleKeyword), collection->displayLineStyle().width(), LineStipple::stipple[collection->displayLineStyle().stipple()].name);
parser.writeLineF("%s %s %f\n", indent, UChromaSession::collectionKeyword(UChromaSession::ShininessKeyword), collection->displaySurfaceShininess());
parser.writeLineF("%s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::StyleKeyword), Collection::displayStyle(collection->displayStyle()));
parser.writeLineF("%s %s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::VisibleCollectionKeyword), stringBool(collection->visible()));
// Loop over datasets
for (DataSet* dataSet = collection->dataSets(); dataSet != NULL; dataSet = dataSet->next) writeDataSetBlock(parser, dataSet, indentLevel);
// Write FitKernel data if present
if (collection->fitKernel()) writeFitParametersBlock(parser, collection->fitKernel(), indentLevel);
// Additional data
// -- Fits
for (Collection* fit = collection->fits(); fit != NULL; fit = fit->next) writeCollectionBlock(parser, fit, Collection::FitCollection, indentLevel+1);
// -- Extracted Data
for (Collection* extract = collection->slices(); extract != NULL; extract = extract->next) writeCollectionBlock(parser, extract, Collection::ExtractedCollection, indentLevel+1);
parser.writeLineF("%s%s\n", indent, UChromaSession::collectionKeyword(UChromaSession::EndCollectionKeyword));
return true;
}
// Write AxisBlock keywords
bool UChromaSession::writeAxisBlock(LineParser& parser, Axes& axes, int axis)
{
parser.writeLineF(" %s %i\n", UChromaSession::viewPaneKeyword(UChromaSession::AxisBlockKeyword), axis);
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::AutoScaleKeyword), Axes::autoScaleMethod(axes.autoScale(axis)));
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::AutoTicksKeyword), stringBool(axes.autoTicks(axis)));
parser.writeLineF(" %s %f\n", UChromaSession::axisKeyword(UChromaSession::FirstTickKeyword), axes.tickFirst(axis));
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::FractionalPositioningKeyword), stringBool(axes.positionIsFractional(axis)));
parser.writeLineF(" %s %s %s %s\n", UChromaSession::axisKeyword(UChromaSession::GridLinesKeyword), stringBool(axes.gridLinesMajor(axis)), stringBool(axes.gridLinesMinor(axis)), stringBool(axes.gridLinesFull(axis)));
LineStyle style = axes.gridLineMajorStyle(axis);
parser.writeLineF(" %s %f '%s' %f %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::GridLineMajorStyleKeyword), style.width(), LineStipple::stipple[style.stipple()].name, style.colour().redF(), style.colour().greenF(), style.colour().blueF(), style.colour().alphaF());
style = axes.gridLineMinorStyle(axis);
parser.writeLineF(" %s %f '%s' %f %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::GridLineMinorStyleKeyword), style.width(), LineStipple::stipple[style.stipple()].name, style.colour().redF(), style.colour().greenF(), style.colour().blueF(), style.colour().alphaF());
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::InvertKeyword), stringBool(axes.inverted(axis)));
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::LabelAnchorKeyword), TextPrimitive::textAnchor(axes.labelAnchor(axis)));
parser.writeLineF(" %s %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::LabelOrientationKeyword), axes.labelOrientation(axis).x, axes.labelOrientation(axis).y, axes.labelOrientation(axis).z);
parser.writeLineF(" %s %f %f\n", UChromaSession::axisKeyword(UChromaSession::LimitsKeyword), axes.min(axis), axes.max(axis));
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::LogarithmicKeyword), stringBool(axes.logarithmic(axis)));
parser.writeLineF(" %s %i\n", UChromaSession::axisKeyword(UChromaSession::MinorTicksKeyword), axes.minorTicks(axis));
NumberFormat fmt = axes.numberFormat(axis);
parser.writeLineF(" %s '%s' %i %s %s\n", UChromaSession::axisKeyword(UChromaSession::NumberFormatKeyword), NumberFormat::formatType(fmt.type()), fmt.nDecimals(), stringBool(fmt.useUpperCaseExponent()), stringBool(fmt.forcePrecedingPlus()));
parser.writeLineF(" %s %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::PositionFractionalKeyword), axes.positionFractional(axis).x, axes.positionFractional(axis).y, axes.positionFractional(axis).z);
parser.writeLineF(" %s %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::PositionRealKeyword), axes.positionReal(axis).x, axes.positionReal(axis).y, axes.positionReal(axis).z);
parser.writeLineF(" %s %f\n", UChromaSession::axisKeyword(UChromaSession::StretchKeyword), axes.stretch(axis));
parser.writeLineF(" %s %f\n", UChromaSession::axisKeyword(UChromaSession::TickDeltaKeyword), axes.tickDelta(axis));
parser.writeLineF(" %s %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::TickDirectionKeyword), axes.tickDirection(axis).x, axes.tickDirection(axis).y, axes.tickDirection(axis).z);
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::TitleAnchorKeyword), TextPrimitive::textAnchor(axes.titleAnchor(axis)));
parser.writeLine(QString(" ")+UChromaSession::axisKeyword(UChromaSession::TitleKeyword)+" '"+axes.title(axis)+"'\n");
parser.writeLineF(" %s %f %f %f %f\n", UChromaSession::axisKeyword(UChromaSession::TitleOrientationKeyword), axes.titleOrientation(axis).x, axes.titleOrientation(axis).y, axes.titleOrientation(axis).z, axes.titleOrientation(axis).w);
parser.writeLineF(" %s %s\n", UChromaSession::axisKeyword(UChromaSession::VisibleAxisKeyword), stringBool(axes.visible(axis)));
parser.writeLineF(" %s\n", UChromaSession::axisKeyword(UChromaSession::EndAxisKeyword));
return true;
}
// Write ViewPaneBlock keywords
bool UChromaSession::writeViewPaneBlock(LineParser& parser, ViewPane* pane)
{
parser.writeLineF(" %s '%s'\n", UChromaSession::viewKeyword(UChromaSession::ViewPaneBlockKeyword), qPrintable(pane->name()));
parser.writeLineF(" %s %s\n", UChromaSession::viewPaneKeyword(UChromaSession::AutoPositionTitlesKeyword), stringBool(pane->axes().autoPositionTitles()));
for (int axis=0; axis < 3; ++axis) writeAxisBlock(parser, pane->axes(), axis);
parser.writeLineF(" %s %i\n", UChromaSession::viewPaneKeyword(UChromaSession::BoundingBoxKeyword), pane->boundingBox());
parser.writeLineF(" %s %f\n", UChromaSession::viewPaneKeyword(UChromaSession::BoundingBoxPlaneYKeyword), pane->boundingBoxPlaneY());
parser.writeLineF(" %s %s\n", UChromaSession::viewPaneKeyword(UChromaSession::FlatLabelsKeyword), stringBool(pane->flatLabels()));
parser.writeLineF(" %s %i %i %i %i\n", UChromaSession::viewPaneKeyword(UChromaSession::GeometryKeyword), pane->bottomEdge(), pane->leftEdge(), pane->width(), pane->height());
parser.writeLineF(" %s %f\n", UChromaSession::viewPaneKeyword(UChromaSession::LabelPointSizeKeyword), pane->labelPointSize());
parser.writeLineF(" %s %f\n", UChromaSession::viewPaneKeyword(UChromaSession::TitlePointSizeKeyword), pane->titlePointSize());
Matrix mat = pane->viewRotation();
Vec3<double> trans = pane->viewTranslation();
parser.writeLineF(" %s %f %f %f\n", UChromaSession::viewPaneKeyword(UChromaSession::RotationXKeyword), mat[0], mat[1], mat[2]);
parser.writeLineF(" %s %f %f %f\n", UChromaSession::viewPaneKeyword(UChromaSession::RotationYKeyword), mat[4], mat[5], mat[6]);
parser.writeLineF(" %s %f %f %f\n", UChromaSession::viewPaneKeyword(UChromaSession::RotationZKeyword), mat[8], mat[9], mat[10]);
parser.writeLineF(" %s %f %f %f\n", UChromaSession::viewPaneKeyword(UChromaSession::TranslationKeyword), trans.x, trans.y, trans.z);
parser.writeLineF(" %s %s\n", UChromaSession::viewPaneKeyword(UChromaSession::PerspectiveKeyword), stringBool(pane->hasPerspective()));
parser.writeLineF(" %s '%s'\n", UChromaSession::viewPaneKeyword(UChromaSession::RoleKeyword), ViewPane::paneRole(pane->role()));
for (TargetData* target = pane->collectionTargets(); target != NULL; target = target->next)
{
if (!Collection::objectValid(target->collection(), "collection in UChromaSession::writeViewPaneBlock")) continue;
parser.writeLineF(" %s '%s'\n", UChromaSession::viewPaneKeyword(UChromaSession::RoleTargetCollectionKeyword), qPrintable(target->collection()->locator()));
}
for (RefListItem<ViewPane,bool>* ri = pane->paneTargets(); ri != NULL; ri = ri->next) parser.writeLineF(" %s '%s'\n", UChromaSession::viewPaneKeyword(UChromaSession::RoleTargetPaneKeyword), qPrintable(ri->item->name()));
parser.writeLineF(" %s %s\n", UChromaSession::viewPaneKeyword(UChromaSession::UseBestFlatViewKeyword), stringBool(pane->axes().useBestFlatView()));
parser.writeLineF(" %s '%s'\n", UChromaSession::viewPaneKeyword(UChromaSession::ViewTypeKeyword), ViewPane::viewType(pane->viewType()));
parser.writeLineF(" %s\n", UChromaSession::viewPaneKeyword(UChromaSession::EndViewPaneKeyword));
return true;
}
// Write FitParametersBlock keywords
bool UChromaSession::writeFitParametersBlock(LineParser& parser, FitKernel* fitKernel, int indentLevel)
{
// Construct indent string
char* indent = new char[indentLevel*2+1];
for (int n=0; n<indentLevel*2; ++n) indent[n] = ' ';
indent[indentLevel*2] = '\0';
parser.writeLineF("%s %s\n", indent, UChromaSession::collectionKeyword(UChromaSession::FitParametersBlockKeyword));
for (RefListItem<ReferenceVariable,bool>* ri = fitKernel->usedReferences(); ri != NULL; ri = ri->next)
{
ReferenceVariable* refVar = ri->item;
parser.writeLineF("%s %s %s %s %i %i %s %i %i '%s'\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::ReferenceKeyword), qPrintable(refVar->name()), IndexData::indexType(refVar->xIndex().type()), refVar->xIndex().index(), refVar->xIndex().offset(), IndexData::indexType(refVar->zIndex().type()), refVar->zIndex().index(), refVar->zIndex().offset(), qPrintable(refVar->zDataSetName()));
}
parser.writeLineF("%s %s '%s'\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::EquationKeyword), qPrintable(fitKernel->equationText()));
parser.writeLineF("%s %s %s\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::GlobalKeyword), stringBool(fitKernel->global()));
parser.writeLineF("%s %s %s\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::OrthogonalKeyword), stringBool(fitKernel->orthogonal()));
parser.writeLineF("%s %s %f\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::LimitStrengthKeyword), fitKernel->limitStrength());
for (RefListItem<EquationVariable,bool>* ri = fitKernel->usedVariables(); ri != NULL; ri = ri->next)
{
EquationVariable* eqVar = ri->item;
parser.writeLineF("%s %s %s %s %f %s %f %s %f\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::VariableKeyword), qPrintable(eqVar->name()), stringBool(eqVar->fit()), eqVar->value(), stringBool(eqVar->maximumLimitEnabled()), eqVar->minimumLimit(), stringBool(eqVar->maximumLimitEnabled()), eqVar->maximumLimit());
}
parser.writeLineF("%s %s %s\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::XRangeTypeKeyword), FitKernel::rangeType(fitKernel->xRange()));
parser.writeLineF("%s %s %f %f\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::XRangeAbsoluteKeyword), fitKernel->absoluteXMin(), fitKernel->absoluteXMax());
parser.writeLineF("%s %s %i %i\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::XRangeIndexKeyword), fitKernel->indexXMin()+1, fitKernel->indexXMax()+1);
parser.writeLineF("%s %s %i\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::XRangeIndexSingleKeyword), fitKernel->indexXSingle()+1);
parser.writeLineF("%s %s %s\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::ZRangeTypeKeyword), FitKernel::rangeType(fitKernel->zRange()));
parser.writeLineF("%s %s %f %f\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::ZRangeAbsoluteKeyword), fitKernel->absoluteZMin(), fitKernel->absoluteZMax());
parser.writeLineF("%s %s %i %i\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::ZRangeIndexKeyword), fitKernel->indexZMin()+1, fitKernel->indexZMax()+1);
parser.writeLineF("%s %s %i\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::ZRangeIndexSingleKeyword), fitKernel->indexZSingle()+1);
// Write fit results for each range
int count = 1;
for (DataSpaceRange* range = fitKernel->dataSpaceRanges(); range != NULL; range = range->next) writeFitResultsBlock(parser, range, count++, indentLevel+1);
parser.writeLineF("%s %s\n", indent, UChromaSession::fitParametersKeyword(UChromaSession::EndFitParametersKeyword));
return true;
}