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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);
}
// 2 3
// - ///
// - //
// 0 --- 1
// \
// \
// 4
void test_ToConfig()
{
OBTetrahedralStereo::Config cfg;
// set clockwise, viewing from 1
cfg.from = 0;
cfg.center = 1;
cfg.refs = OBStereo::MakeRefs(2, 3, 4);
OB_REQUIRE( cfg.from == 0 );
OB_REQUIRE( cfg.center == 1 );
OB_REQUIRE( cfg.refs.size() == 3 );
OB_REQUIRE( cfg.refs[0] == 2 );
OB_REQUIRE( cfg.refs[1] == 3 );
OB_REQUIRE( cfg.refs[2] == 4 );
// test nothing operation
OBTetrahedralStereo::Config cfg2;
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 0);
OB_ASSERT( cfg == cfg2 );
OBTetrahedralStereo::Config cfg3;
// try viewing from other atom: 2
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 2);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.from == 2 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(3, 0, 4)) );
// try viewing from other atom: 3
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 3);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.from == 3 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(0, 2, 4)) );
// try viewing from other atom: 4
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 4);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.from == 4 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(3, 2, 0)) );
// try viewing anti-clockwise
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 3, OBStereo::AntiClockwise);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.towards == 3 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(2, 0, 4)) ); // CW <-> ACW = inversion
// try viewing towards atom
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 3, OBStereo::Clockwise, OBStereo::ViewTowards);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.towards == 3 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(2, 0, 4)) ); // from <-> towards = inversion
// try viewing towards atom anti-clockwise
cfg2 = OBTetraNonPlanarStereo::ToConfig(cfg, 3, OBStereo::AntiClockwise, OBStereo::ViewTowards);
OB_ASSERT( cfg2.center == 1 );
OB_ASSERT( cfg2.towards == 3 );
OB_ASSERT( cfg2.refs.size() == 3 );
OB_ASSERT( sameWinding(cfg2.refs, OBStereo::MakeRefs(0, 2, 4)) ); // 2 permutations cancel out
}
int main()
{
test_ToConfig();
return 0;
}
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