Calculation Class Reference

#include <calculation.h>

List of all members.

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Detailed Description

This class handles running a Brabo calculation.

It assembles and writes the needed input files and calls the right programs at the right times or sets up a script file to do the work. Results are read and signalled to the host class XbraboView.

Single Point Energy / Energy & Forces -------------------------------------

• brabo (molecule.inp, basisset checks) [- stock (molecule.stin, molecule.atdens) ] [- achar (stdin) ] [- buur (molecule.bin) ]

Geometry Optimization ---------------------

• brabo (molecule.inp, basisset checks) [- stock (molecule.stin, molecule.atdens) ] [- achar (stdin) ] [- buur (molecule.bin) ]
• relax (molecule.aff, stdin) [- maff (stdin) ] [- cnvrtaff (stdin) ]

Definition at line 43 of file calculation.h.

Public Types
enum	Errors {   NoError, UndefinedError, NoConvergence, CloseNuclei,   MaxCyclesExceeded, ManualStop }
Signals
void	newIteration (unsigned int, double)
	Is emitted when a new SCF iteration is completed.
void	newCycle (unsigned int)
	Is emitted when a new optimization cycle is started.
void	updated ()
	Is emitted when the AtomSet is updatd with new coordinates and properties.
void	finished (unsigned int error)
	Is emitted when the calculation is finished.
void	modified ()
	Is emitted when the calculation is modified and needs to be saved.
Public Member Functions
	Calculation (AtomSet *atomset, QWidget *parent=0, const char *name=0)
	~Calculation ()
	The default destructor.
bool	start ()
	Starts the calculation.
bool	pause ()
	Pauses the calculation.
bool	stop ()
	Stops the calculation.
void	setModified (const bool status=true)
	Sets the 'modified' status of the calculation.
void	setBraboInput (const QStringList stdInput, const QStringList basissets, const QString startVector, const bool preferStartVector, const unsigned int startVectorSize1, const unsigned int startVectorSize2)
	Updates the contents of the standard input for BRABO.
void	setStockInput (const QStringList stin, const QString atdens=QString::null)
	Updates the contents of the input file for STOCK.
void	setRelaxInput (const QStringList aff, const QStringList maff, const unsigned int updateFreq, const unsigned int maxSteps, const std::vector< unsigned int > &steps, const std::vector< double > &factors)
	Updates the contents of the input file for RELAX.
void	setCalculationType (const unsigned int type, const unsigned int buur)
	Sets the type of calculation to be performed.
void	setParameters (const QString name, const QString dir, const bool format)
	Sets the global calculation parameters.
void	setBackup (const unsigned int freq, const bool brabo=false, const bool stock=false, const bool relax=false, const bool aff=false, const bool crd=false)
	Sets the backup frequency and which outputs should be backed up at one step.
void	setContinuable (const bool status)
	Updates whether an optimization can be continued after it has been stopped.
bool	isRunning () const
	Returns whether or not the calculation is running.
bool	isPaused () const
	Returns whether or not the calculation is paused.
void	getRefinementParameters (bool &largestCart, bool &magnCart, bool &largestInt, bool &magnInt, bool &largestShift)
	Returns the 5 refinement criteria for the latest optimization cycle.
void	getAvailableOutputs (std::vector< unsigned int > &cycles, std::vector< bool > &brabo, std::vector< bool > &stock, std::vector< bool > &relax, std::vector< bool > &aff)
	Returns the cycles for which outputs are available.
QStringList	braboOutput (const unsigned int step=0)
	Returns the output from Brabo for a certain step.
QStringList	stockOutput (const unsigned int step=0)
	Returns the output from Stock for a certain step.
QStringList	relaxOutput (const unsigned int step=0)
	Returns the output from Relax for a certain step.
QStringList	affOutput (const unsigned int step=0)
	Returns the AFF file for a certain step.
void	loadCML (const QDomElement *root)
	Loads the settings from file.
void	saveCML (QDomElement *root)
	Saves the settings to file.
void	writeInput ()
	Writes all input files.
void	clean ()
	Cleans up the calculation directory.
Private Types
enum	CalculationStep {   NEW_CYCLE, ACHAR, BRABO, BUUR,   CNVRTAFF, DISTOR, FORKON, MAFF,   RELAX, STOCK, UPDATE }
Private Slots
void	finishBrabo ()
	Does the cleanup of a BRABO run.
void	readStdOutBrabo ()
	Reads the output from Brabo.
void	finishStock ()
	Does the cleanup of a STOCK run.
void	finishMAFF ()
	Does the cleanup of a MAFF run.
void	finishCnvrtAFF ()
	Does the cleanup of a CNVRTAFF run.
void	finishRelax ()
	Does the cleanup of a RELAX run.
void	readStdOutAll ()
	Reads the output from the running process without checking or parsing.
Private Member Functions
bool	checkBasissets ()
	Checks whether all basissets given in basissetList exist.
bool	checkExecutables ()
	Checks whether all needed executables are present.
bool	makeDirCurrent (const QString dir, const QString title)
	Makes dir the current directory.
bool	copyStartVector ()
	Copies the starting vector to the calculation directory.
void	doNextStep ()
	Starts the next step of a calculation.
void	runBrabo ()
	Starts a BRABO run.
void	runStock ()
	Starts a STOCK run.
void	runMAFF ()
	Starts a MAFF run.
void	runCnvrtAFF ()
	Starts a CNVRTAFF run.
void	runRelax ()
	Starts a RELAX run.
void	runCleanup ()
	Wraps up a calculation.
void	runUpdate ()
	Commits changes to the AtomSet.
double	scaleFactor (const unsigned int step)
	Returns the scale factor corresponding to the optimization step.
void	backupOutputs ()
	Makes a backup of output files depending on the backup frequency.
bool	copyFile (const QString source, const QString destination)
	Does a blocking copy of source to destination.
QStringList	output (const QString extension, const unsigned int step=0)
	Returns the output from a file with the given extension for a certain step.
std::vector< double >	loadFromPunch (const QString code, const unsigned int numValues, const unsigned int fieldSize, const unsigned int fieldsPerLine)
	Reads data from the punch file in fixed format.
Private Attributes
AtomSet *	atoms
	The atomset that is to be modified.
QWidget *	parentWidget
	needed for showing properly positioned messageboxes
QStringList	braboInput
	The standard input fed to BRABO.
QStringList	stockInput
	The contents of the stdin file for STOCK.
QStringList	relaxInput
	The aff (header) file.
QStringList	maffInput
	The standard input fed to MAFF.
QStringList	basissetList
	The list of basissets used for the calculation.
QString	startVectorFile
	The file containing a starting vector that should be copied to the calculation directory.
QString	atdensFile
	The contents of the atomic density file needed for STOCK.
unsigned int	affUpdateFreq
	The update frequency for the AFF file (0 = no update).
unsigned int	calculationType
	The type of calculation (SP, GeomOpt, Freq).
unsigned int	crystalType
	The type of crystal to be generated (none, PC, SM).
bool	updateBraboInput
	= true if braboInput contains an updated input file
bool	updateStockInput
	= true if stockInput contains an updated input file
bool	updateRelaxInput
	= true if relaxInput contains an updated input file
bool	doBasissetCheck
	= true if a check should be made whether the basissets listed in basissetList exist.
bool	copyAtdens
	= true if atdensFile contains updated atomic densities
bool	calcRunning
	= true if the calculation is running
bool	calcPaused
	= true if the calculation is in paused mode
QString	calcName
	The basename from which all input filenames are constructed.
QString	calcDir
	The calculation directory.
QProcess *	calcProcess
	The process used for running all BRABO applications.
unsigned int	calcMaxCycle
	The maximum number of optimization cycles.
bool	calcXF
	Normal (false) or Extended format (true) for the CRD file.
unsigned int	currentCycle
	The current optimization cycle.
bool	calcSuccess
	Indicates whether the calculation ended successfully.
std::list< CalculationStep >	calculationSteps
	The list of steps that are to be carried out in a calculation.
std::vector< unsigned int >	scaleSteps
	Info needed to determine the RELAX scale factor.
std::vector< double >	scaleFactors
	Info needed to determine the RELAX scale factor.
bool	stopRequested
	A flag indicating a request for stopping the calculation after the current step was made.
unsigned int	backupFrequency
	The frequency with which outputs should be backed up. Zero is no backup.
bool	backupBrabo
	If true, the Brabo outputs will be backed up.
bool	backupStock
	If true, the Stock outputs will be backed up.
bool	backupRelax
	If true, the Relax outputs will be backed up.
bool	backupAFF
	If true, the AFF files will be backed up.
bool	backupCRD
	If true, the CRD files will be backed up.
bool	calcModified
	Contains the 'modified' status of the calculation.
unsigned int	calcError
	Contains any error that occurred during the calculation.
bool	calcContinuable
	Determines whether an optimization can be continued when it is restarted.

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Member Enumeration Documentation

enum Calculation::Errors

Enumerator: NoError  UndefinedError  NoConvergence  CloseNuclei  MaxCyclesExceeded  ManualStop  Definition at line 53 of file calculation.h.

enum Calculation::CalculationStep [private]

Enumerator: NEW_CYCLE  ACHAR  BRABO  BUUR  CNVRTAFF  DISTOR  FORKON  MAFF  RELAX  STOCK  UPDATE  Definition at line 104 of file calculation.h.

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Constructor & Destructor Documentation

Calculation::Calculation (  AtomSet *  atomset, QWidget *  parent = 0, const char *  name = 0 )

Definition at line 78 of file calculation.cpp.

Calculation::~Calculation (   )

The default destructor. Definition at line 111 of file calculation.cpp.

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Member Function Documentation

bool Calculation::start (   )

Starts the calculation. If certain prerequisites are not fulfilled, this function returns false and the calculation will not be started. Definition at line 118 of file calculation.cpp.

bool Calculation::pause (   )

Pauses the calculation. If the calculation is running, it will be paused before the start of the next program or step. This function will return false if the calculation consists of only one step or when the calculation is not running. Definition at line 226 of file calculation.cpp.

bool Calculation::stop (   )

Stops the calculation. A dialog is popped up asking whether the calculation should be stopped immediately or at the start of the next program or step. It returns false of the calculation is not running or the dialog is cancelled. Note: Maybe show the dialog in XbraboView and add an argument to stop: bool stop(const bool kill = false); Definition at line 250 of file calculation.cpp.

void Calculation::setModified (  const bool  status = true  )

Sets the 'modified' status of the calculation. Definition at line 292 of file calculation.cpp.

void Calculation::setBraboInput (  const QStringList  stdInput, const QStringList  basissets, const QString  startVector, const bool  preferStartVector, const unsigned int  startVectorSize1, const unsigned int  startVectorSize2 )

Updates the contents of the standard input for BRABO. The new input is used for the next invocation of the program, also when the calculation is already running. If basissets is different from the existing one, the list of basisset files has changed and should be checked for existence before the next BRABO invocation. If the calculation is not running and startVector is not empty, this file will be copied to the calculation directory at the beginning of the calculation. If preferStartVector is set, the existing file will be preferred over the new given file. startVectorSize1 and 2 define possible file sizes of valid starting vectors. Definition at line 301 of file calculation.cpp.

void Calculation::setStockInput (  const QStringList  stin, const QString  atdens = QString::null )

Updates the contents of the input file for STOCK. The new input is used for the next invocation of the program, also when the calculation is already running. If atdens is not empty, it will be copied to the calculation directory too. Definition at line 386 of file calculation.cpp.

void Calculation::setRelaxInput (  const QStringList  aff, const QStringList  maff, const unsigned int  updateFreq, const unsigned int  maxSteps, const std::vector< unsigned int > &  steps, const std::vector< double > &  factors )

Updates the contents of the input file for RELAX. The new input is used for the next invocation of the program, also when the calculation is already running. Parameters: [in]  aff  : The AFF header file [in]  maff,:  The input for running MAFF. This can contain input to generate BMAT or GBMA input. If it is empty, MAFF should never be called. [in]  updateFreq,:  if MAFF is to be called (maff not empty) this variable indicates the frequency with which the AFF should be regenerated. If zero MAFF should only be called once at the beginning of the calculation. [in]  maxSteps,:  the maximum number of optimization cycles. If zero go on forever. [in]  steps,:  Contains info for the generation of the scale factor. [in]  factors,:  Contains info for the generation of the scale factor. Definition at line 406 of file calculation.cpp.

void Calculation::setCalculationType (  const unsigned int  type, const unsigned int  buur )

Sets the type of calculation to be performed. Parameters: [in]  type  : Possibilities are Single Point Energy (& Forces), Geometry Optimization and Frequencies. This type cannot be changed while a calculation is running. [in]  buur  : Possibilities are None, PC and SM. Definition at line 441 of file calculation.cpp.

void Calculation::setParameters (  const QString  name, const QString  dir, const bool  format )

Sets the global calculation parameters. Definition at line 456 of file calculation.cpp.

void Calculation::setBackup (  const unsigned int  freq, const bool  brabo = false, const bool  stock = false, const bool  relax = false, const bool  aff = false, const bool  crd = false )

Sets the backup frequency and which outputs should be backed up at one step. Definition at line 465 of file calculation.cpp.

void Calculation::setContinuable (  const bool  status  )

Updates whether an optimization can be continued after it has been stopped. Definition at line 481 of file calculation.cpp.

bool Calculation::isRunning (   )  const

Returns whether or not the calculation is running. Definition at line 488 of file calculation.cpp.

bool Calculation::isPaused (   )  const

Returns whether or not the calculation is paused. Definition at line 495 of file calculation.cpp.

void Calculation::getRefinementParameters (  bool &  largestCart, bool &  magnCart, bool &  largestInt, bool &  magnInt, bool &  largestShift )

Returns the 5 refinement criteria for the latest optimization cycle. The parameters are read from the calcName.aou file. If it is incomplete false is returned for each criterium. Definition at line 502 of file calculation.cpp.

void Calculation::getAvailableOutputs (  std::vector< unsigned int > &  cycles, std::vector< bool > &  brabo, std::vector< bool > &  stock, std::vector< bool > &  relax, std::vector< bool > &  aff )

Returns the cycles for which outputs are available. Definition at line 537 of file calculation.cpp.

QStringList Calculation::braboOutput (  const unsigned int  step = 0  )

Returns the output from Brabo for a certain step. If the step is zero, the latest output is returned (possibly not saved). Definition at line 573 of file calculation.cpp.

QStringList Calculation::stockOutput (  const unsigned int  step = 0  )

Returns the output from Stock for a certain step. If the step is zero, the latest output is returned (possibly not saved). Definition at line 581 of file calculation.cpp.

QStringList Calculation::relaxOutput (  const unsigned int  step = 0  )

Returns the output from Relax for a certain step. If the step is zero, the latest output is returned (possibly not saved). Definition at line 589 of file calculation.cpp.

QStringList Calculation::affOutput (  const unsigned int  step = 0  )

Returns the AFF file for a certain step. If the step is zero, the latest version is returned (possibly not saved). Definition at line 597 of file calculation.cpp.

void Calculation::loadCML (  const QDomElement *  root  )

Loads the settings from file. Definition at line 605 of file calculation.cpp.

void Calculation::saveCML (  QDomElement *  root  )

Saves the settings to file. Definition at line 674 of file calculation.cpp.

void Calculation::writeInput (   )

Writes all input files. This is only needed in case the calculation is to be run outside of this program. When this function is called, all input should already be present in the proper QStringLists. Definition at line 695 of file calculation.cpp.

void Calculation::clean (   )

Cleans up the calculation directory. Definition at line 779 of file calculation.cpp.

void Calculation::newIteration (  unsigned  int, double  )  [signal]

Is emitted when a new SCF iteration is completed.

void Calculation::newCycle (  unsigned  int  )  [signal]

Is emitted when a new optimization cycle is started.

void Calculation::updated (   )  [signal]

Is emitted when the AtomSet is updatd with new coordinates and properties.

void Calculation::finished (  unsigned int  error  )  [signal]

Is emitted when the calculation is finished.

void Calculation::modified (   )  [signal]

Is emitted when the calculation is modified and needs to be saved.

void Calculation::finishBrabo (   )  [private, slot]

Does the cleanup of a BRABO run. Definition at line 825 of file calculation.cpp.

void Calculation::readStdOutBrabo (   )  [private, slot]

Reads the output from Brabo. Definition at line 862 of file calculation.cpp.

void Calculation::finishStock (   )  [private, slot]

Does the cleanup of a STOCK run. Definition at line 898 of file calculation.cpp.

void Calculation::finishMAFF (   )  [private, slot]

Does the cleanup of a MAFF run. Definition at line 949 of file calculation.cpp.

void Calculation::finishCnvrtAFF (   )  [private, slot]

Does the cleanup of a CNVRTAFF run. Definition at line 983 of file calculation.cpp.

void Calculation::finishRelax (   )  [private, slot]

Does the cleanup of a RELAX run. It fills the AtomSet newAtoms for updating after the forces are calculated for them. Definition at line 1043 of file calculation.cpp.

void Calculation::readStdOutAll (   )  [private, slot]

Reads the output from the running process without checking or parsing. Definition at line 1137 of file calculation.cpp.

bool Calculation::checkBasissets (   )  [private]

Checks whether all basissets given in basissetList exist. Definition at line 1154 of file calculation.cpp.

bool Calculation::checkExecutables (   )  [private]

Checks whether all needed executables are present. Definition at line 1179 of file calculation.cpp.

bool Calculation::makeDirCurrent (  const QString  dir, const QString  title )  [private]

Makes dir the current directory. If it doesn't exist, it will be created. Shows a messagebox with the error and title when something goes wrong. Definition at line 1219 of file calculation.cpp.

bool Calculation::copyStartVector (   )  [private]

Copies the starting vector to the calculation directory. Definition at line 1241 of file calculation.cpp.

void Calculation::doNextStep (   )  [private]

Starts the next step of a calculation. It reads it from the first element of calculationSteps and calls the appropriate startup function. Definition at line 1264 of file calculation.cpp.

void Calculation::runBrabo (   )  [private]

Starts a BRABO run. The latest input is always used in case of Xbrabo-control but it might have to be updated for other runtypes. Definition at line 1382 of file calculation.cpp.

void Calculation::runStock (   )  [private]

Starts a STOCK run. Definition at line 1430 of file calculation.cpp.

void Calculation::runMAFF (   )  [private]

Starts a MAFF run. Definition at line 1484 of file calculation.cpp.

void Calculation::runCnvrtAFF (   )  [private]

Starts a CNVRTAFF run. Definition at line 1499 of file calculation.cpp.

void Calculation::runRelax (   )  [private]

Starts a RELAX run. Definition at line 1517 of file calculation.cpp.

void Calculation::runCleanup (   )  [private]

Wraps up a calculation. Definition at line 1550 of file calculation.cpp.

void Calculation::runUpdate (   )  [private]

Commits changes to the AtomSet. It updates the coordinates in case of the !first step of a geometry optimization and possibly updates the forces, Mulliken and/or Stockholder charges. Definition at line 1562 of file calculation.cpp.

double Calculation::scaleFactor (  const unsigned int  step  )  [private]

Returns the scale factor corresponding to the optimization step. Definition at line 1602 of file calculation.cpp.

void Calculation::backupOutputs (   )  [private]

Makes a backup of output files depending on the backup frequency. If an error is encountered, this function will not interrupt the calculation in any way. Definition at line 1624 of file calculation.cpp.

bool Calculation::copyFile (  const QString  source, const QString  destination )  [private]

Does a blocking copy of source to destination. It returns whether it succeeded. As it reads the complete file in memory, this is not useful for large files. Definition at line 1649 of file calculation.cpp.

QStringList Calculation::output (  const QString  extension, const unsigned int  step = 0 )  [private]

Returns the output from a file with the given extension for a certain step. If the step is zero, the latest output is returned (possibly not saved). Definition at line 1666 of file calculation.cpp.

std::vector< double > Calculation::loadFromPunch (  const QString  code, const unsigned int  numValues, const unsigned int  fieldSize, const unsigned int  fieldsPerLine )  [private]

Reads data from the punch file in fixed format. Parameters: [in]  code,:  Starts reading from the file after the line '****'+code. [in]  numValues,:  The number of values to read. [in]  fieldSize,:  The number of characters assigned to a value. [in]  fieldsPerLine,:  The number of values to read from 1 line. Definition at line 1689 of file calculation.cpp.

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Member Data Documentation

AtomSet* Calculation::atoms [private]

The atomset that is to be modified. Definition at line 126 of file calculation.h.

QWidget* Calculation::parentWidget [private]

needed for showing properly positioned messageboxes Definition at line 127 of file calculation.h.

QStringList Calculation::braboInput [private]

The standard input fed to BRABO. Definition at line 128 of file calculation.h.

QStringList Calculation::stockInput [private]

The contents of the stdin file for STOCK. Definition at line 129 of file calculation.h.

QStringList Calculation::relaxInput [private]

The aff (header) file. Definition at line 130 of file calculation.h.

QStringList Calculation::maffInput [private]

The standard input fed to MAFF. Definition at line 131 of file calculation.h.

QStringList Calculation::basissetList [private]

The list of basissets used for the calculation. Definition at line 132 of file calculation.h.

QString Calculation::startVectorFile [private]

The file containing a starting vector that should be copied to the calculation directory. Definition at line 133 of file calculation.h.

QString Calculation::atdensFile [private]

The contents of the atomic density file needed for STOCK. Definition at line 134 of file calculation.h.

unsigned int Calculation::affUpdateFreq [private]

The update frequency for the AFF file (0 = no update). Definition at line 135 of file calculation.h.

unsigned int Calculation::calculationType [private]

The type of calculation (SP, GeomOpt, Freq). Definition at line 136 of file calculation.h.

unsigned int Calculation::crystalType [private]

The type of crystal to be generated (none, PC, SM). Definition at line 137 of file calculation.h.

bool Calculation::updateBraboInput [private]

= true if braboInput contains an updated input file Definition at line 138 of file calculation.h.

bool Calculation::updateStockInput [private]

= true if stockInput contains an updated input file Definition at line 139 of file calculation.h.

bool Calculation::updateRelaxInput [private]

= true if relaxInput contains an updated input file Definition at line 140 of file calculation.h.

bool Calculation::doBasissetCheck [private]

= true if a check should be made whether the basissets listed in basissetList exist. Definition at line 141 of file calculation.h.

bool Calculation::copyAtdens [private]

= true if atdensFile contains updated atomic densities Definition at line 142 of file calculation.h.

bool Calculation::calcRunning [private]

= true if the calculation is running Definition at line 143 of file calculation.h.

bool Calculation::calcPaused [private]

= true if the calculation is in paused mode Definition at line 144 of file calculation.h.

QString Calculation::calcName [private]

The basename from which all input filenames are constructed. Definition at line 145 of file calculation.h.

QString Calculation::calcDir [private]

The calculation directory. Definition at line 146 of file calculation.h.

QProcess* Calculation::calcProcess [private]

The process used for running all BRABO applications. Definition at line 147 of file calculation.h.

unsigned int Calculation::calcMaxCycle [private]

The maximum number of optimization cycles. Definition at line 148 of file calculation.h.

bool Calculation::calcXF [private]

Normal (false) or Extended format (true) for the CRD file. Definition at line 149 of file calculation.h.

unsigned int Calculation::currentCycle [private]

The current optimization cycle. Definition at line 150 of file calculation.h.

bool Calculation::calcSuccess [private]

Indicates whether the calculation ended successfully. Definition at line 151 of file calculation.h.

std::list<CalculationStep> Calculation::calculationSteps [private]

The list of steps that are to be carried out in a calculation. Definition at line 152 of file calculation.h.

std::vector<unsigned int> Calculation::scaleSteps [private]

Info needed to determine the RELAX scale factor. Definition at line 153 of file calculation.h.

std::vector<double> Calculation::scaleFactors [private]

Info needed to determine the RELAX scale factor. Definition at line 154 of file calculation.h.

bool Calculation::stopRequested [private]

A flag indicating a request for stopping the calculation after the current step was made. Definition at line 155 of file calculation.h.

unsigned int Calculation::backupFrequency [private]

The frequency with which outputs should be backed up. Zero is no backup. Definition at line 156 of file calculation.h.

bool Calculation::backupBrabo [private]

If true, the Brabo outputs will be backed up. Definition at line 157 of file calculation.h.

bool Calculation::backupStock [private]

If true, the Stock outputs will be backed up. Definition at line 158 of file calculation.h.

bool Calculation::backupRelax [private]

If true, the Relax outputs will be backed up. Definition at line 159 of file calculation.h.

bool Calculation::backupAFF [private]

If true, the AFF files will be backed up. Definition at line 160 of file calculation.h.

bool Calculation::backupCRD [private]

If true, the CRD files will be backed up. Definition at line 161 of file calculation.h.

bool Calculation::calcModified [private]

Contains the 'modified' status of the calculation. Definition at line 162 of file calculation.h.

unsigned int Calculation::calcError [private]

Contains any error that occurred during the calculation. Definition at line 163 of file calculation.h.

bool Calculation::calcContinuable [private]

Determines whether an optimization can be continued when it is restarted. Definition at line 164 of file calculation.h.

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