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#include "obtest.h"
#include <openbabel/stereo/tetrahedral.h>
using namespace std;
using namespace OpenBabel;
bool sameWinding(const OBStereo::Refs &refs1, const OBStereo::Refs &refs2)
{
OB_REQUIRE( refs1.size() == 3 );
OB_REQUIRE( refs2.size() == 3 );
int Ni1 = OBStereo::NumInversions(refs1);
int Ni2 = OBStereo::NumInversions(refs2);
return ((Ni1 + Ni2) % 2 == 0);
}
void test_configStruct()
{
// reference Config
OBTetrahedralStereo::Config reference(0, 1, OBStereo::MakeRefs(2, 3, 4), OBStereo::Clockwise, OBStereo::ViewFrom);
// test copying
OBTetrahedralStereo::Config referenceCopy = reference;
OB_ASSERT( reference == referenceCopy );
OB_ASSERT( referenceCopy == reference );
// invalid center (chiral) id
OBTetrahedralStereo::Config invalidCenter(45, 1, OBStereo::MakeRefs(2, 3, 4), OBStereo::Clockwise, OBStereo::ViewFrom);
OB_ASSERT( reference != invalidCenter );
// invalid from/towards id
OBTetrahedralStereo::Config invalidFrom(0, 45, OBStereo::MakeRefs(2, 3, 4), OBStereo::Clockwise, OBStereo::ViewFrom);
OB_ASSERT( reference != invalidFrom );
// test other refs
OBTetrahedralStereo::Config cfg1(0, 1, OBStereo::MakeRefs(2, 4, 3), OBStereo::Clockwise, OBStereo::ViewFrom);
OB_ASSERT( reference != cfg1 );
// test anti-clockwise
OBTetrahedralStereo::Config cfg2(0, 1, OBStereo::MakeRefs(2, 3, 4), OBStereo::AntiClockwise, OBStereo::ViewFrom);
OB_ASSERT( reference != cfg2 );
// test viewing towards
OBTetrahedralStereo::Config cfg3(0, 1, OBStereo::MakeRefs(2, 3, 4), OBStereo::Clockwise, OBStereo::ViewTowards);
OB_ASSERT( reference != cfg3 );
// test anti-clockwise + viewing towards
OBTetrahedralStereo::Config cfg4(0, 1, OBStereo::MakeRefs(2, 3, 4), OBStereo::AntiClockwise, OBStereo::ViewTowards);
OB_ASSERT( reference == cfg4 );
}
void test_IsValid()
{
OBTetrahedralStereo ts(0);
OBTetrahedralStereo::Config cfg, cfgCopy;
cfg.center = 0;
cfg.from = 1;
cfg.refs = OBStereo::MakeRefs(2, 3, 4);
ts.SetConfig(cfg);
OB_ASSERT( ts.IsValid() );
// no center
cfgCopy = cfg;
cfgCopy.center = OBStereo::NoRef;
ts.SetConfig(cfgCopy);
OB_ASSERT( !ts.IsValid() );
// no from
cfgCopy = cfg;
cfgCopy.from = OBStereo::NoRef;
ts.SetConfig(cfgCopy);
OB_ASSERT( !ts.IsValid() );
// no refs
cfgCopy = cfg;
cfgCopy.refs = std::vector<unsigned long>();
ts.SetConfig(cfgCopy);
OB_ASSERT( !ts.IsValid() );
}
void test_equalsOperator()
{
OBTetrahedralStereo ts1(0), ts2(0);
OBTetrahedralStereo::Config cfg;
cfg.center = 0;
cfg.from = 1;
cfg.refs = OBStereo::MakeRefs(2, 3, 4);
ts1.SetConfig(cfg);
ts2.SetConfig(cfg);
OB_ASSERT( ts1 == ts2 );
cfg.winding = OBStereo::AntiClockwise;
ts2.SetConfig(cfg);
OB_ASSERT( ts1 != ts2 );
}
void test_GetSetConfig()
{
OBTetrahedralStereo th(0);
OBTetrahedralStereo::Config cfg;
// set clockwise, viewing from 1
OB_ASSERT( !th.IsValid() );
cfg.refs = OBStereo::MakeRefs(2, 3, 4);
cfg.from = 1;
cfg.center = 5;
th.SetConfig(cfg);
OB_ASSERT( th.IsValid() );
OBTetrahedralStereo::Config cfg2 = th.GetConfig();
OB_ASSERT( cfg2.center == 5 );
OB_ASSERT( cfg2.from == 1 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( cfg2.refs[0] == 2 );
OB_ASSERT( cfg2.refs[1] == 3 );
OB_ASSERT( cfg2.refs[2] == 4 );
OB_ASSERT( cfg2.winding == OBStereo::Clockwise );
OB_ASSERT( cfg2.view == OBStereo::ViewFrom );
OB_ASSERT( cfg == cfg2 );
// get viewing from 3
cfg2 = th.GetConfig(3);
OB_ASSERT( cfg2.from == 3 );
OB_ASSERT( cfg == cfg2 );
// get viewing from 3, AC
cfg2 = th.GetConfig(3, OBStereo::AntiClockwise);
OB_ASSERT( cfg2.winding == OBStereo::AntiClockwise );
OB_ASSERT( cfg == cfg2 );
// get viewing towards 3
cfg2 = th.GetConfig(3, OBStereo::Clockwise, OBStereo::ViewTowards);
OB_ASSERT( cfg2.view == OBStereo::ViewTowards );
OB_ASSERT( cfg == cfg2 );
// get viewing towards 3, AC
cfg2 = th.GetConfig(3, OBStereo::AntiClockwise, OBStereo::ViewTowards);
OB_ASSERT( cfg2.winding == OBStereo::AntiClockwise );
OB_ASSERT( cfg2.view == OBStereo::ViewTowards );
OB_ASSERT( cfg == cfg2 );
}
void test_Refs()
{
OBTetrahedralStereo th(0);
// center 2, view from 1, clockwise 9 4 34
OBTetrahedralStereo::Config cfg;
cfg.center = 2;
cfg.from = 1;
cfg.refs = OBStereo::MakeRefs(9, 4, 34);
th.SetConfig(cfg);
OB_REQUIRE( th.IsValid() );
//
// test viewing from/towards all atoms
//
// from/towards 1
OB_ASSERT( th.GetConfig() == cfg ); // from 1, clockwise
cfg.winding = OBStereo::AntiClockwise;
OB_ASSERT( th.GetConfig() != cfg ); // from 1, anti-clockwise
cfg.view = OBStereo::ViewTowards;
OB_ASSERT( th.GetConfig() == cfg ); // towards 1, anti-clockwise
// from/towards 9
OBTetrahedralStereo::Config cfg2;
cfg2.center = 2;
cfg2.from = 9;
cfg2.refs = OBStereo::MakeRefs(4, 1, 34);
OB_ASSERT( th.GetConfig() == cfg2 ); // from 9, clockwise
cfg2.winding = OBStereo::AntiClockwise;
OB_ASSERT( th.GetConfig() != cfg2 ); // from 9, anti-clockwise
cfg2.view = OBStereo::ViewTowards;
OB_ASSERT( th.GetConfig() == cfg2 ); // towards 9, anti-clockwise
// from/towards 4
OBTetrahedralStereo::Config cfg3;
cfg3.center = 2;
cfg3.from = 4;
cfg3.refs = OBStereo::MakeRefs(1, 9, 34);
OB_ASSERT( th.GetConfig() == cfg3 ); // from 4, clockwise
cfg3.winding = OBStereo::AntiClockwise;
OB_ASSERT( th.GetConfig() != cfg3 ); // from 4, anti-clockwise
cfg3.view = OBStereo::ViewTowards;
OB_ASSERT( th.GetConfig() == cfg3 ); // towards 4, anti-clockwise
// from/towards 34
OBTetrahedralStereo::Config cfg4;
cfg4.center = 2;
cfg4.from = 34;
cfg4.refs = OBStereo::MakeRefs(4, 9, 1);
OB_ASSERT( th.GetConfig() == cfg4 ); // from 34, clockwise
cfg4.winding = OBStereo::AntiClockwise;
OB_ASSERT( th.GetConfig() != cfg4 ); // from 34, anti-clockwise
cfg4.view = OBStereo::ViewTowards;
OB_ASSERT( th.GetConfig() == cfg4 ); // towards 34, anti-clockwise
//
// test invalid Config structs
//
OBTetrahedralStereo::Config cfg5;
OB_ASSERT( th.GetConfig() != cfg5 );
cfg5.center = 2;
OB_ASSERT( th.GetConfig() != cfg5 );
cfg5.from = 34;
OB_ASSERT( th.GetConfig() != cfg5 );
cfg5.refs = OBStereo::MakeRefs(4, 9, 1);
OB_ASSERT( th.GetConfig() == cfg5 );
cfg5.from = OBStereo::NoRef;
OB_ASSERT( th.GetConfig() != cfg5 );
cfg5.center = OBStereo::NoRef;
cfg5.from = 34;
OB_ASSERT( th.GetConfig() != cfg5 );
}
int main()
{
test_configStruct();
test_IsValid();
test_equalsOperator();
test_GetSetConfig();
test_Refs();
return 0;
}
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