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#include "obtest.h"
#include <iostream>
#include <openbabel/mol.h>
#include <openbabel/stereo/squareplanar.h>
using namespace std;
using namespace OpenBabel;
void testGetType ()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OB_ASSERT( sp.GetType() == OBStereo::SquarePlanar );
}
void testCenter()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OBSquarePlanarStereo::Config cfg;
cfg.center = 42;
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sp.SetConfig(cfg);
OB_REQUIRE( sp.GetConfig().center == 42 );
}
void testIsValid()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OBSquarePlanarStereo::Config cfg;
OB_REQUIRE( !sp.IsValid() );
// set center atom
cfg.center = 5;
cout << "This error can be ignored" << endl;
sp.SetConfig(cfg);
OB_REQUIRE( !sp.IsValid() );
// set reference atoms
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sp.SetConfig(cfg);
// the object should now be valid
OB_REQUIRE( sp.IsValid() );
}
// test basic ref setting/getting
void testRefs1()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OBSquarePlanarStereo::Config cfg;
// 1 4 1 4 1 4 1 4
// \ / | | | /| \ /
// C = | C | = | C | = C
// / \ | | |/ | / \
// 2 3 2---3 2 3 2---3
// set refs using default U shape
cfg.center = 0;
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sp.SetConfig(cfg);
vector<unsigned long> refs;
// get refs using default U shape
refs = sp.GetConfig().refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 2 );
OB_REQUIRE( refs[2] == 3 );
OB_REQUIRE( refs[3] == 4 );
// get refs using Z shape
refs = sp.GetConfig(OBStereo::ShapeZ).refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 2 );
OB_REQUIRE( refs[2] == 4 );
OB_REQUIRE( refs[3] == 3 );
// get refs using 4 shape
refs = sp.GetConfig(OBStereo::Shape4).refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 3 );
OB_REQUIRE( refs[2] == 2 );
OB_REQUIRE( refs[3] == 4 );
}
void testRefs2()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OBSquarePlanarStereo::Config cfg;
// 1 4 1 4 1 4 1 4
// \ / | | | /| \ /
// C = | C | = | C | = C
// / \ | | |/ | / \
// 2 3 2---3 2 3 2---3
// set refs using default U shape
cfg.center = 0;
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sp.SetConfig(cfg);
vector<unsigned long> refs;
// get refs using default U shape starting from 1
refs = sp.GetConfig((unsigned long)1).refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 2 );
OB_REQUIRE( refs[2] == 3 );
OB_REQUIRE( refs[3] == 4 );
// get refs using Z shape
refs = sp.GetConfig(OBStereo::ShapeZ).refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 2 );
OB_REQUIRE( refs[2] == 4 );
OB_REQUIRE( refs[3] == 3 );
// get refs using 4 shape
refs = sp.GetConfig(OBStereo::Shape4).refs;
OB_REQUIRE( refs.size() == 4 );
OB_REQUIRE( refs[0] == 1 );
OB_REQUIRE( refs[1] == 3 );
OB_REQUIRE( refs[2] == 2 );
OB_REQUIRE( refs[3] == 4 );
}
void testSquarePlanar()
{
OBMol mol;
OBSquarePlanarStereo sp(&mol);
OBSquarePlanarStereo::Config cfg;
cfg.center = 0;
// set refs using default U shape
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sp.SetConfig(cfg);
//
// Trans
//
// test invalid ids
OB_REQUIRE( !sp.IsTrans(43, 3) );
OB_REQUIRE( !sp.IsTrans(1, 1) );
// test real trans refs in all combinations
OB_REQUIRE( sp.IsTrans(1, 3) );
OB_REQUIRE( sp.IsTrans(3, 1) );
OB_REQUIRE( sp.IsTrans(2, 4) );
OB_REQUIRE( sp.IsTrans(4, 2) );
// test cis atoms, should not be trans...
OB_REQUIRE( !sp.IsTrans(1, 2) );
OB_REQUIRE( !sp.IsTrans(1, 4) );
OB_REQUIRE( !sp.IsTrans(2, 1) );
OB_REQUIRE( !sp.IsTrans(2, 3) );
OB_REQUIRE( !sp.IsTrans(3, 2) );
OB_REQUIRE( !sp.IsTrans(3, 4) );
OB_REQUIRE( !sp.IsTrans(4, 1) );
OB_REQUIRE( !sp.IsTrans(4, 3) );
//
// Cis
//
// test invalid ids
OB_REQUIRE( !sp.IsCis(43, 3) );
OB_REQUIRE( !sp.IsCis(1, 1) );
// test real cis refs in all combinations
OB_REQUIRE( sp.IsCis(1, 2) );
OB_REQUIRE( sp.IsCis(2, 1) );
OB_REQUIRE( sp.IsCis(1, 4) );
OB_REQUIRE( sp.IsCis(4, 1) );
OB_REQUIRE( sp.IsCis(2, 1) );
OB_REQUIRE( sp.IsCis(2, 3) );
OB_REQUIRE( sp.IsCis(3, 2) );
OB_REQUIRE( sp.IsCis(3, 4) );
OB_REQUIRE( sp.IsCis(4, 3) );
OB_REQUIRE( sp.IsCis(4, 1) );
// test trans atoms, should not be cis...
OB_REQUIRE( !sp.IsCis(1, 3) );
OB_REQUIRE( !sp.IsCis(2, 4) );
// test GetTransRef
OB_REQUIRE( sp.GetTransRef(1) == 3);
OB_REQUIRE( sp.GetTransRef(3) == 1);
OB_REQUIRE( sp.GetTransRef(2) == 4);
OB_REQUIRE( sp.GetTransRef(4) == 2);
// test GetCisRef
vector<unsigned long> cis = sp.GetCisRefs(1);
OB_REQUIRE( cis.size() == 2 );
OB_REQUIRE( cis[0] == 2 || cis[1] == 2);
OB_REQUIRE( cis[0] == 4 || cis[1] == 4);
cis = sp.GetCisRefs(4);
OB_REQUIRE( cis.size() == 2 );
OB_REQUIRE( cis[0] == 1 || cis[1] == 1);
OB_REQUIRE( cis[0] == 3 || cis[1] == 3);
cis = sp.GetCisRefs(2);
OB_REQUIRE( cis.size() == 2 );
OB_REQUIRE( cis[0] == 1 || cis[1] == 1);
OB_REQUIRE( cis[0] == 3 || cis[1] == 3);
}
void test_equalsOperator()
{
OBSquarePlanarStereo sq1(0), sq2(0);
OBSquarePlanarStereo::Config cfg;
cfg.center = 0;
cfg.refs = OBStereo::MakeRefs(1, 2, 3, 4);
sq1.SetConfig(cfg);
sq2.SetConfig(cfg);
OB_ASSERT( sq1 == sq2 );
cfg.shape = OBStereo::ShapeZ;
sq2.SetConfig(cfg);
OB_ASSERT( sq1 != sq2 );
OBStereo::Permutate(cfg.refs, 0, 1);
sq2.SetConfig(cfg);
OB_ASSERT( sq1 == sq2 );
}
int main()
{
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
testGetType();
testCenter();
testIsValid();
testRefs1();
testRefs2();
testSquarePlanar();
test_equalsOperator();
cout << "end" << endl;
return 0;
}
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