class PositionCalculationTest : public ::testing::Test
{
- public:
- PositionCalculationTest();
- ~PositionCalculationTest() override;
-
- void generateCoordinates();
-
- gmx_ana_poscalc_t *createCalculation(e_poscalc_t type, int flags);
- void setMaximumGroup(gmx_ana_poscalc_t *pc, const gmx::ArrayRef<const int> &atoms);
- gmx_ana_pos_t *initPositions(gmx_ana_poscalc_t *pc, const char *name);
-
- void checkInitialized();
- void updateAndCheck(gmx_ana_poscalc_t *pc, gmx_ana_pos_t *p,
- const gmx::ArrayRef<const int> &atoms,
- gmx::test::TestReferenceChecker *checker,
- const char *name);
-
- void testSingleStatic(e_poscalc_t type, int flags, bool bExpectTop,
- const gmx::ArrayRef<const int> &atoms,
- const gmx::ArrayRef<const int> &index = {});
- void testSingleDynamic(e_poscalc_t type, int flags, bool bExpectTop,
- const gmx::ArrayRef<const int> &initAtoms,
- const gmx::ArrayRef<const int> &evalAtoms,
- const gmx::ArrayRef<const int> &index = {});
-
- gmx::test::TestReferenceData data_;
- gmx::test::TestReferenceChecker checker_;
- gmx::test::TopologyManager topManager_;
- gmx::PositionCalculationCollection pcc_;
-
- private:
- typedef std::unique_ptr<gmx_ana_pos_t> PositionPointer;
-
- struct PositionTest
+public:
+ PositionCalculationTest();
+ ~PositionCalculationTest() override;
+
+ void generateCoordinates();
+
+ gmx_ana_poscalc_t* createCalculation(e_poscalc_t type, int flags);
+ void setMaximumGroup(gmx_ana_poscalc_t* pc, const gmx::ArrayRef<const int>& atoms);
+ gmx_ana_pos_t* initPositions(gmx_ana_poscalc_t* pc, const char* name);
+
+ void checkInitialized();
+ void updateAndCheck(gmx_ana_poscalc_t* pc,
+ gmx_ana_pos_t* p,
+ const gmx::ArrayRef<const int>& atoms,
+ gmx::test::TestReferenceChecker* checker,
+ const char* name);
+
+ void testSingleStatic(e_poscalc_t type,
+ int flags,
+ bool bExpectTop,
+ const gmx::ArrayRef<const int>& atoms,
+ const gmx::ArrayRef<const int>& index = {});
+ void testSingleDynamic(e_poscalc_t type,
+ int flags,
+ bool bExpectTop,
+ const gmx::ArrayRef<const int>& initAtoms,
+ const gmx::ArrayRef<const int>& evalAtoms,
+ const gmx::ArrayRef<const int>& index = {});
+
+ gmx::test::TestReferenceData data_;
+ gmx::test::TestReferenceChecker checker_;
+ gmx::test::TopologyManager topManager_;
+ gmx::PositionCalculationCollection pcc_;
+
+private:
+ typedef std::unique_ptr<gmx_ana_pos_t> PositionPointer;
+
+ struct PositionTest
+ {
+ PositionTest(PositionPointer pos, gmx_ana_poscalc_t* pc, const char* name) :
+ pos(std::move(pos)),
+ pc(pc),
+ name(name)
{
- PositionTest(PositionPointer pos, gmx_ana_poscalc_t *pc,
- const char *name)
- : pos(std::move(pos)), pc(pc), name(name)
- {
- }
-
- PositionPointer pos;
- gmx_ana_poscalc_t *pc;
- const char *name;
- };
-
- typedef std::vector<PositionTest> PositionTestList;
-
- void setTopologyIfRequired();
- void checkPositions(gmx::test::TestReferenceChecker *checker,
- const char *name, gmx_ana_pos_t *p,
- bool bCoordinates);
-
- std::vector<gmx_ana_poscalc_t *> pcList_;
- PositionTestList posList_;
- bool bTopSet_;
+ }
+
+ PositionPointer pos;
+ gmx_ana_poscalc_t* pc;
+ const char* name;
+ };
+
+ typedef std::vector<PositionTest> PositionTestList;
+
+ void setTopologyIfRequired();
+ void checkPositions(gmx::test::TestReferenceChecker* checker, const char* name, gmx_ana_pos_t* p, bool bCoordinates);
+
+ std::vector<gmx_ana_poscalc_t*> pcList_;
+ PositionTestList posList_;
+ bool bTopSet_;
};
-PositionCalculationTest::PositionCalculationTest()
- : checker_(data_.rootChecker()), bTopSet_(false)
+PositionCalculationTest::PositionCalculationTest() : checker_(data_.rootChecker()), bTopSet_(false)
{
topManager_.requestFrame();
}
PositionCalculationTest::~PositionCalculationTest()
{
- std::vector<gmx_ana_poscalc_t *>::reverse_iterator pci;
+ std::vector<gmx_ana_poscalc_t*>::reverse_iterator pci;
for (pci = pcList_.rbegin(); pci != pcList_.rend(); ++pci)
{
gmx_ana_poscalc_free(*pci);
void PositionCalculationTest::generateCoordinates()
{
- t_atoms &atoms = topManager_.atoms();
- t_trxframe *frame = topManager_.frame();
+ t_atoms& atoms = topManager_.atoms();
+ t_trxframe* frame = topManager_.frame();
for (int i = 0; i < atoms.nr; ++i)
{
frame->x[i][XX] = i;
}
}
-gmx_ana_poscalc_t *
-PositionCalculationTest::createCalculation(e_poscalc_t type, int flags)
+gmx_ana_poscalc_t* PositionCalculationTest::createCalculation(e_poscalc_t type, int flags)
{
pcList_.reserve(pcList_.size() + 1);
pcList_.push_back(pcc_.createCalculation(type, flags));
return pcList_.back();
}
-void PositionCalculationTest::setMaximumGroup(gmx_ana_poscalc_t *pc,
- const gmx::ArrayRef<const int> &atoms)
+void PositionCalculationTest::setMaximumGroup(gmx_ana_poscalc_t* pc, const gmx::ArrayRef<const int>& atoms)
{
setTopologyIfRequired();
gmx_ana_index_t g;
g.isize = atoms.size();
- g.index = const_cast<int *>(atoms.data());
+ g.index = const_cast<int*>(atoms.data());
gmx_ana_poscalc_set_maxindex(pc, &g);
}
-gmx_ana_pos_t *
-PositionCalculationTest::initPositions(gmx_ana_poscalc_t *pc, const char *name)
+gmx_ana_pos_t* PositionCalculationTest::initPositions(gmx_ana_poscalc_t* pc, const char* name)
{
posList_.reserve(posList_.size() + 1);
PositionPointer p(new gmx_ana_pos_t());
- gmx_ana_pos_t *result = p.get();
+ gmx_ana_pos_t* result = p.get();
posList_.emplace_back(std::move(p), pc, name);
gmx_ana_poscalc_init_pos(pc, result);
return result;
void PositionCalculationTest::checkInitialized()
{
- gmx::test::TestReferenceChecker compound(
- checker_.checkCompound("InitializedPositions", nullptr));
+ gmx::test::TestReferenceChecker compound(checker_.checkCompound("InitializedPositions", nullptr));
PositionTestList::const_iterator pi;
for (pi = posList_.begin(); pi != posList_.end(); ++pi)
{
}
}
-void PositionCalculationTest::updateAndCheck(
- gmx_ana_poscalc_t *pc, gmx_ana_pos_t *p, const gmx::ArrayRef<const int> &atoms,
- gmx::test::TestReferenceChecker *checker, const char *name)
+void PositionCalculationTest::updateAndCheck(gmx_ana_poscalc_t* pc,
+ gmx_ana_pos_t* p,
+ const gmx::ArrayRef<const int>& atoms,
+ gmx::test::TestReferenceChecker* checker,
+ const char* name)
{
gmx_ana_index_t g;
g.isize = atoms.size();
- g.index = const_cast<int *>(atoms.data());
+ g.index = const_cast<int*>(atoms.data());
gmx_ana_poscalc_update(pc, p, &g, topManager_.frame(), nullptr);
checkPositions(checker, name, p, true);
}
-void PositionCalculationTest::testSingleStatic(
- e_poscalc_t type, int flags, bool bExpectTop,
- const gmx::ArrayRef<const int> &atoms,
- const gmx::ArrayRef<const int> &index)
+void PositionCalculationTest::testSingleStatic(e_poscalc_t type,
+ int flags,
+ bool bExpectTop,
+ const gmx::ArrayRef<const int>& atoms,
+ const gmx::ArrayRef<const int>& index)
{
- t_trxframe *frame = topManager_.frame();
+ t_trxframe* frame = topManager_.frame();
if (frame->bV)
{
flags |= POS_VELOCITIES;
{
flags |= POS_FORCES;
}
- gmx_ana_poscalc_t *pc = createCalculation(type, flags);
- const bool requiresTopology
- = gmx_ana_poscalc_required_topology_info(pc)
- != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
+ gmx_ana_poscalc_t* pc = createCalculation(type, flags);
+ const bool requiresTopology = gmx_ana_poscalc_required_topology_info(pc)
+ != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
EXPECT_EQ(bExpectTop, requiresTopology);
setMaximumGroup(pc, atoms);
- gmx_ana_pos_t *p = initPositions(pc, nullptr);
+ gmx_ana_pos_t* p = initPositions(pc, nullptr);
checkInitialized();
{
generateCoordinates();
}
}
-void PositionCalculationTest::testSingleDynamic(
- e_poscalc_t type, int flags, bool bExpectTop,
- const gmx::ArrayRef<const int> &initAtoms,
- const gmx::ArrayRef<const int> &evalAtoms,
- const gmx::ArrayRef<const int> &index)
+void PositionCalculationTest::testSingleDynamic(e_poscalc_t type,
+ int flags,
+ bool bExpectTop,
+ const gmx::ArrayRef<const int>& initAtoms,
+ const gmx::ArrayRef<const int>& evalAtoms,
+ const gmx::ArrayRef<const int>& index)
{
- gmx_ana_poscalc_t *pc = createCalculation(type, flags | POS_DYNAMIC);
- const bool requiresTopology
- = gmx_ana_poscalc_required_topology_info(pc)
- != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
+ gmx_ana_poscalc_t* pc = createCalculation(type, flags | POS_DYNAMIC);
+ const bool requiresTopology = gmx_ana_poscalc_required_topology_info(pc)
+ != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
EXPECT_EQ(bExpectTop, requiresTopology);
setMaximumGroup(pc, initAtoms);
- gmx_ana_pos_t *p = initPositions(pc, nullptr);
+ gmx_ana_pos_t* p = initPositions(pc, nullptr);
checkInitialized();
{
generateCoordinates();
{
return;
}
- std::vector<gmx_ana_poscalc_t *>::const_iterator pci;
+ std::vector<gmx_ana_poscalc_t*>::const_iterator pci;
for (pci = pcList_.begin(); pci != pcList_.end(); ++pci)
{
- const bool requiresTopology
- = gmx_ana_poscalc_required_topology_info(*pci)
- != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
+ const bool requiresTopology = gmx_ana_poscalc_required_topology_info(*pci)
+ != gmx::PositionCalculationCollection::RequiredTopologyInfo::None;
if (requiresTopology)
{
bTopSet_ = true;
}
}
-void PositionCalculationTest::checkPositions(
- gmx::test::TestReferenceChecker *checker,
- const char *name, gmx_ana_pos_t *p, bool bCoordinates)
+void PositionCalculationTest::checkPositions(gmx::test::TestReferenceChecker* checker,
+ const char* name,
+ gmx_ana_pos_t* p,
+ bool bCoordinates)
{
- gmx::test::TestReferenceChecker compound(
- checker->checkCompound("Positions", name));
+ gmx::test::TestReferenceChecker compound(checker->checkCompound("Positions", name));
compound.checkInteger(p->count(), "Count");
- const char *type = "???";
+ const char* type = "???";
switch (p->m.type)
{
- case INDEX_UNKNOWN: type = "unknown"; break;
- case INDEX_ATOM: type = "atoms"; break;
- case INDEX_RES: type = "residues"; break;
- case INDEX_MOL: type = "molecules"; break;
- case INDEX_ALL: type = "single"; break;
+ case INDEX_UNKNOWN: type = "unknown"; break;
+ case INDEX_ATOM: type = "atoms"; break;
+ case INDEX_RES: type = "residues"; break;
+ case INDEX_MOL: type = "molecules"; break;
+ case INDEX_ALL: type = "single"; break;
}
compound.checkString(type, "Type");
compound.checkSequenceArray(p->count() + 1, p->m.mapb.index, "Block");
for (int i = 0; i < p->count(); ++i)
{
- gmx::test::TestReferenceChecker posCompound(
- compound.checkCompound("Position", nullptr));
+ gmx::test::TestReferenceChecker posCompound(compound.checkCompound("Position", nullptr));
posCompound.checkSequence(&p->m.mapb.a[p->m.mapb.index[i]],
- &p->m.mapb.a[p->m.mapb.index[i+1]],
- "Atoms");
+ &p->m.mapb.a[p->m.mapb.index[i + 1]], "Atoms");
posCompound.checkInteger(p->m.refid[i], "RefId");
if (bCoordinates)
{
topManager_.initAtoms(9);
topManager_.initUniformResidues(3);
- gmx_ana_poscalc_t *pc1 = createCalculation(POS_RES, 0);
- gmx_ana_poscalc_t *pc2 = createCalculation(POS_RES, 0);
- gmx_ana_poscalc_t *pc3 = createCalculation(POS_RES, 0);
+ gmx_ana_poscalc_t* pc1 = createCalculation(POS_RES, 0);
+ gmx_ana_poscalc_t* pc2 = createCalculation(POS_RES, 0);
+ gmx_ana_poscalc_t* pc3 = createCalculation(POS_RES, 0);
setMaximumGroup(pc1, group);
setMaximumGroup(pc2, group);
setMaximumGroup(pc3, group);
- gmx_ana_pos_t *p1 = initPositions(pc1, "Positions");
- gmx_ana_pos_t *p2 = initPositions(pc2, "Positions");
- gmx_ana_pos_t *p3 = initPositions(pc3, "Positions");
+ gmx_ana_pos_t* p1 = initPositions(pc1, "Positions");
+ gmx_ana_pos_t* p2 = initPositions(pc2, "Positions");
+ gmx_ana_pos_t* p3 = initPositions(pc3, "Positions");
checkInitialized();
{
generateCoordinates();
topManager_.initAtoms(9);
topManager_.initUniformResidues(3);
- gmx_ana_poscalc_t *pc1 = createCalculation(POS_RES, 0);
- gmx_ana_poscalc_t *pc2 = createCalculation(POS_RES, 0);
+ gmx_ana_poscalc_t* pc1 = createCalculation(POS_RES, 0);
+ gmx_ana_poscalc_t* pc2 = createCalculation(POS_RES, 0);
setMaximumGroup(pc1, group1);
setMaximumGroup(pc2, group2);
- gmx_ana_pos_t *p1 = initPositions(pc1, "P1");
- gmx_ana_pos_t *p2 = initPositions(pc2, "P2");
+ gmx_ana_pos_t* p1 = initPositions(pc1, "P1");
+ gmx_ana_pos_t* p2 = initPositions(pc2, "P2");
checkInitialized();
{
generateCoordinates();
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff