RDKit
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Invariant.h File Reference
#include <RDGeneral/export.h>
#include <cassert>
#include <string>
#include <iostream>
#include <stdexcept>
#include "BoostStartInclude.h"
#include <RDGeneral/RDLog.h>
#include "BoostEndInclude.h"

Go to the source code of this file.

Classes

class  Invar::Invariant
 

Namespaces

namespace  Invar
 

Macros

#define INVARIANT_EXCEPTION_METHOD   1
 
#define ASSERT_INVARIANT(expr, mess)   assert(expr)
 
#define CHECK_INVARIANT(expr, mess)
 
#define PRECONDITION(expr, mess)
 
#define POSTCONDITION(expr, mess)
 
#define UNDER_CONSTRUCTION(fn)
 
#define RANGE_CHECK(lo, x, hi)
 
#define URANGE_CHECK(x, hi)
 
#define TEST_ASSERT(expr)
 
#define rdcast   static_cast
 
#define RDUNUSED_PARAM(x)   (void)x;
 

Functions

RDKIT_RDGENERAL_EXPORT std::ostream & Invar::operator<< (std::ostream &s, const Invariant &inv)
 

Macro Definition Documentation

◆ ASSERT_INVARIANT

#define ASSERT_INVARIANT ( expr,
mess )   assert(expr)

Definition at line 93 of file Invariant.h.

◆ CHECK_INVARIANT

#define CHECK_INVARIANT ( expr,
mess )
Value:
if (!(expr)) { \
Invar::Invariant inv("Invariant Violation", mess, #expr, __FILE__, \
__LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}
rdErrorLog
RDKIT_RDGENERAL_EXPORT RDLogger rdErrorLog

Definition at line 101 of file Invariant.h.

Referenced by RDKit::SLNParse::addBranchToMol(), RDKit::appendPackedIntToStream(), RDDataManip::MetricMatrixCalc< vectType, entryType >::calcMetricMatrix(), DistGeom::ChiralSet::ChiralSet(), RDKit::SLNParse::closeRingBond(), RDKit::countSwapsToInterconvert(), RDNumeric::SymmMatrix< TYPE >::getCol(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntriesOfOrder(), RDNumeric::SymmMatrix< TYPE >::getRow(), RDPickers::MaxMinPicker::lazyPick(), BFGSOpt::minimize(), RDNumeric::multiply(), RDNumeric::multiply(), RDNumeric::multiply(), RDNumeric::multiply(), RDNumeric::SquareMatrix< TYPE >::operator*=(), RDNumeric::SymmMatrix< TYPE >::operator*=(), RDNumeric::SymmMatrix< TYPE >::operator+=(), RDNumeric::SymmMatrix< TYPE >::operator-=(), RDPickers::LeaderPicker::pick(), RDPickers::MaxMinPicker::pick(), DistGeom::BoundsMatrix::setLowerBound(), DistGeom::BoundsMatrix::setUpperBound(), boost_adaptbx::python::streambuf::streambuf(), and RDNumeric::SymmMatrix< TYPE >::transpose().

◆ INVARIANT_EXCEPTION_METHOD

#define INVARIANT_EXCEPTION_METHOD   1

Definition at line 37 of file Invariant.h.

◆ POSTCONDITION

#define POSTCONDITION ( expr,
mess )
Value:
if (!(expr)) { \
Invar::Invariant inv("Post-condition Violation", mess, #expr, __FILE__, \
__LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}

Definition at line 117 of file Invariant.h.

Referenced by RDKit::PeriodicTable::getAtomicNumber(), RDGeom::Point3D::getPerpendicular(), and PySequenceHolder< T >::operator[]().

◆ PRECONDITION

#define PRECONDITION ( expr,
mess )
Value:
if (!(expr)) { \
Invar::Invariant inv("Pre-condition Violation", mess, #expr, __FILE__, \
__LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}

Definition at line 109 of file Invariant.h.

Referenced by RDKit::SLNParse::addAtomToMol(), RDKit::SLNParse::addBranchToMol(), RDKit::FilterHierarchyMatcher::addChild(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::addEntry(), RDKit::MolBundle::addMol(), RDKit::FixedMolSizeMolBundle::addMol(), RDKit::ExclusionList::addPattern(), RDKit::MultiFPBReader::addReader(), RDNumeric::Matrix< TYPE >::assign(), RDNumeric::Vector< TYPE >::assign(), RDKit::MolStandardize::TautomerEnumeratorResult::at(), RDKit::SLNParse::closeRingBond(), conrec::Contour(), RDKit::countSwapsToInterconvert(), RDKit::describeQuery(), RDKit::describeQuery(), RDGeom::PointND::directionVector(), RDNumeric::Vector< TYPE >::dotProduct(), RDKit::MolDraw2Dwx::drawPolygon(), RDKit::SmilesWriter::flush(), RDKit::SDWriter::flush(), RDKit::TDTWriter::flush(), RDKit::PDBWriter::flush(), DistGeom::FourthDimContrib::FourthDimContrib(), RDKit::MolAlign::MolHistogram::get(), RDKit::PeriodicTable::getAbundanceForIsotope(), RDKit::PeriodicTable::getAbundanceForIsotope(), RDKit::RecursiveStructureQuery::getAtIdx(), RDKit::PeriodicTable::getAtomicWeight(), RDKit::PeriodicTable::getAtomicWeight(), RDNumeric::Matrix< TYPE >::getCol(), RDKit::MolAlign::LAP::getCost(), RDKit::PeriodicTable::getDefaultValence(), RDKit::PeriodicTable::getDefaultValence(), RDKit::PeriodicTable::getElementName(), RDKit::PeriodicTable::getElementSymbol(), RDDepict::EmbeddedFrag::GetEmbeddedAtom(), DistGeom::FourthDimContrib::getEnergy(), RDKit::EnumerateLibraryBase::getEnumerator(), DistGeom::FourthDimContrib::getGrad(), RDKit::v1::SDMolSupplier::getItemText(), RDKit::v1::SmilesMolSupplier::getItemText(), RDKit::v1::TDTMolSupplier::getItemText(), RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >::getLoc(), RDKit::PeriodicTable::getMassForIsotope(), RDKit::PeriodicTable::getMassForIsotope(), RDKit::FilterMatchOps::Not::getMatches(), RDKit::ExclusionList::getMatches(), RDKit::FilterMatchOps::And::getMatches(), RDKit::FilterMatchOps::Or::getMatches(), RDKit::SubstructLibrary::getMol(), RDKit::SubstructLibrary::getMolecules(), RDKit::PeriodicTable::getMostCommonIsotope(), RDKit::PeriodicTable::getMostCommonIsotope(), RDKit::PeriodicTable::getMostCommonIsotopeMass(), RDKit::PeriodicTable::getMostCommonIsotopeMass(), RDKit::PeriodicTable::getNouterElecs(), RDKit::PeriodicTable::getNouterElecs(), RDKit::Atom::getOwningMol(), RDKit::Bond::getOwningMol(), RDKit::Conformer::getOwningMol(), RDKit::SubstanceGroup::getOwningMol(), RDKit::PeriodicTable::getRb0(), RDKit::PeriodicTable::getRb0(), RDKit::PeriodicTable::getRcovalent(), RDKit::PeriodicTable::getRcovalent(), RDNumeric::Matrix< TYPE >::getRow(), RDKit::MolAlign::LAP::getRowSol(), RDKit::PeriodicTable::getRvdw(), RDKit::PeriodicTable::getRvdw(), RDNumeric::Vector< TYPE >::getVal(), RDNumeric::Matrix< TYPE >::getVal(), RDKit::PeriodicTable::getValenceList(), RDKit::PeriodicTable::getValenceList(), RDKit::FilterMatchOps::And::hasMatch(), RDKit::FilterMatchOps::Or::hasMatch(), RDKit::FilterMatchOps::Not::hasMatch(), RDKit::ExclusionList::hasMatch(), RDKit::MolBundle::initFromStream(), RDKit::v1::SDMolSupplier::length(), RDKit::v1::SmilesMolSupplier::length(), RDKit::v1::TDTMolSupplier::length(), BFGSOpt::linearSearch(), RDKit::MolEnumerator::LinkNodeOp::LinkNodeOp(), RDKit::mergeNullQueries(), BFGSOpt::minimize(), RDKit::MolDraw2DJS::MolDraw2DJS(), RDKit::PeriodicTable::moreElectroNegative(), RDKit::v1::SDMolSupplier::moveTo(), RDKit::v1::SmilesMolSupplier::moveTo(), RDKit::v1::TDTMolSupplier::moveTo(), RDKit::v1::MolSupplier::next(), RDKit::EnumerateLibraryBase::operator bool(), RDGeom::UniformGrid3D::operator&(), RDKit::Canon::SpecialChiralityAtomCompareFunctor::operator()(), RDKit::Canon::SpecialSymmetryAtomCompareFunctor::operator()(), RDKit::Canon::ChiralAtomCompareFunctor::operator()(), RDNumeric::Matrix< TYPE >::operator+=(), RDNumeric::Vector< TYPE >::operator+=(), RDNumeric::Matrix< TYPE >::operator-=(), RDNumeric::Vector< TYPE >::operator-=(), RDKit::DrawColour::operator/(), RDNumeric::Vector< TYPE >::operator[](), RDNumeric::Vector< TYPE >::operator[](), RDGeom::Point3D::operator[](), RDGeom::Point2D::operator[](), RDGeom::Point3D::operator[](), RDGeom::Point2D::operator[](), RDKit::v1::SDMolSupplier::operator[](), RDKit::v1::SmilesMolSupplier::operator[](), RDKit::v1::TDTMolSupplier::operator[](), RDKit::SubstructLibrary::operator[](), RDKit::ForceFieldsHelper::detail::OptimizeMoleculeConfsST(), RDKit::MolEnumerator::PositionVariationOp::PositionVariationOp(), Rankers::rankVect(), RDKit::MolEnumerator::RepeatUnitOp::RepeatUnitOp(), RDKit::Atom::setAtomMapNum(), RDCatalog::Catalog< entryType, paramType >::setCatalogParams(), RDKit::v1::SDMolSupplier::setData(), RDKit::v1::SmilesMolSupplier::setData(), RDKit::v1::TDTMolSupplier::setData(), RDKit::MMFF::MMFFMolProperties::setMMFFDielectricConstant(), RDKit::MMFF::MMFFMolProperties::setMMFFVariant(), RDKit::FilterHierarchyMatcher::setPattern(), RDKit::v1::ForwardSDMolSupplier::setProcessPropertyLists(), RDKit::Bond::setStereo(), RDKit::v1::SDMolSupplier::setStreamIndices(), RDNumeric::Vector< TYPE >::setVal(), RDNumeric::Matrix< TYPE >::setVal(), RDKit::SubstructLibrary::size(), RDKit::SLNParse::startMol(), RDKit::TautomerQuery::TautomerQuery(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::toStream(), RDKit::MolBundle::toStream(), RDNumeric::Matrix< TYPE >::transpose(), and Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::TypeConvert().

◆ RANGE_CHECK

#define RANGE_CHECK ( lo,
x,
hi )
Value:
if ((lo) > (hi) || (x) < (lo) || (x) > (hi)) { \
std::stringstream errstr; \
errstr << lo << " <= " << x << " <= " << hi; \
Invar::Invariant inv("Range Error", #x, errstr.str().c_str(), __FILE__, \
__LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}

Definition at line 132 of file Invariant.h.

◆ rdcast

#define rdcast   static_cast

Definition at line 191 of file Invariant.h.

◆ RDUNUSED_PARAM

#define RDUNUSED_PARAM ( x)    (void)x;

Definition at line 196 of file Invariant.h.

Referenced by RDKit::getNumThreadsToUse(), RDKit::HasPropWithValueQuery< TargetPtr, std::string >::HasPropWithValueQuery(), RDKit::MolBundle::initFromStream(), BFGSOpt::minimize(), RDKit::MolDraw2D_detail::DrawText::setFontFile(), RDKit::streamRead(), RDKit::streamRead(), RDKit::MolDraw2D::tagAtoms(), RDDataManip::TanimotoDistanceMetric(), RDDataManip::TanimotoSimilarityMetric(), RDKit::MolBundle::toStream(), and RDKit::TverskySimilarity().

◆ TEST_ASSERT

#define TEST_ASSERT ( expr)
Value:
if (!(expr)) { \
Invar::Invariant inv("Test Assert", "Expression Failed: ", #expr, \
__FILE__, __LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}

Definition at line 152 of file Invariant.h.

Referenced by boost_adaptbx::python::streambuf::streambuf().

◆ UNDER_CONSTRUCTION

#define UNDER_CONSTRUCTION ( fn)
Value:
Invar::Invariant inv("Incomplete Code", \
"This routine is still under development", fn, \
__FILE__, __LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv;

Definition at line 125 of file Invariant.h.

Referenced by RDKit::MolEnumerator::utils::getMolLinkNodes().

◆ URANGE_CHECK

#define URANGE_CHECK ( x,
hi )
Value:
if (x >= (hi)) { \
std::stringstream errstr; \
errstr << x << " < " << hi; \
Invar::Invariant inv("Range Error", #x, errstr.str().c_str(), __FILE__, \
__LINE__); \
BOOST_LOG(rdErrorLog) << "\n\n****\n" << inv << "****\n\n"; \
throw inv; \
}

Definition at line 142 of file Invariant.h.

Referenced by RDCatalog::HierarchCatalog< entryType, paramType, orderType >::addEdge(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntryWithBitId(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getEntryWithIdx(), RDCatalog::HierarchCatalog< entryType, paramType, orderType >::getIdOfEntryWithBitId(), DistGeom::BoundsMatrix::getLowerBound(), RDKit::MMFF::MMFFMolProperties::getMMFFAtomType(), RDKit::MMFF::MMFFMolProperties::getMMFFFormalCharge(), RDKit::MMFF::MMFFMolProperties::getMMFFPartialCharge(), DistGeom::BoundsMatrix::getUpperBound(), RDNumeric::SymmMatrix< TYPE >::getVal(), DistGeom::BoundsMatrix::setLowerBound(), DistGeom::BoundsMatrix::setUpperBound(), and RDNumeric::SymmMatrix< TYPE >::setVal().