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#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/FORMAT/dockResultFile.h>
#include <BALL/DOCKING/COMMON/flexibleMolecule.h>
#include <BALL/DOCKING/COMMON/conformation.h>
#include <BALL/DOCKING/COMMON/result.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/KERNEL/bondIterator.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/MATHS/vector3.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
#include <BALL/STRUCTURE/geometricTransformations.h>
#include <iostream>
///////////////////////////
using namespace BALL;
using namespace std;
using BALL::DockResultFile;
using BALL::Ligand;
using BALL::Result;
using BALL::Conformation;
bool compareMolecules(Molecule& mol1, Molecule& mol2)
{
if(mol1.countAtoms()!=mol2.countAtoms())
return false;
if(mol1.countBonds()!=mol2.countBonds())
return false;
AtomIterator ai;
vector<Vector3> pos1;
vector<float> q1;
BALL_FOREACH_ATOM(mol1, ai)
{
pos1.push_back(ai->getPosition());
q1.push_back(ai->getCharge());
}
vector<Vector3> pos2;
vector<float> q2;
BALL_FOREACH_ATOM(mol2, ai)
{
pos2.push_back(ai->getPosition());
q2.push_back(ai->getCharge());
}
for(unsigned int i=0;i<pos1.size();i++)
{
if( fabs(pos1[i].x-pos2[i].x)>1e-8 )
return false;
if( fabs(pos1[i].y-pos2[i].y)>1e-8 )
return false;
if( fabs(pos1[i].z-pos2[i].z)>1e-8 )
return false;
if( fabs(q1[i]-q2[i])>1e-8 )
return false;
}
AtomBondIterator bi;
vector<String> pairs1;
BALL_FOREACH_BOND(mol1, ai, bi)
{
Bond* bnd = &(*bi);
const Atom* at1 = bnd->getFirstAtom();
const Atom* at2 = bnd->getSecondAtom();
String pair = at1->getElement().getSymbol()+"-"+String(bnd->getOrder())+"-"+at2->getElement().getSymbol();
pairs1.push_back(pair);
}
vector<String> pairs2;
BALL_FOREACH_BOND(mol2, ai, bi)
{
Bond* bnd = &(*bi);
const Atom* at1 = bnd->getFirstAtom();
const Atom* at2 = bnd->getSecondAtom();
String pair = at1->getElement().getSymbol()+"-"+String(bnd->getOrder())+"-"+at2->getElement().getSymbol();
pairs2.push_back(pair);
}
if(pairs1.size()!=pairs2.size())
return false;
for(unsigned int i=0;i<pairs1.size();i++)
if(pairs1[i]!=pairs2[i])
return false;
return true;
}
START_TEST(DockResultFile)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
CHECK(read/write DockResultFile)
SDFile f(BALL_TEST_DATA_PATH(QSAR_test.sdf));
Molecule* mol;
String tmpfile;
File::createTemporaryFilename(tmpfile);
DockResultFile df(tmpfile,File::MODE_OUT);
vector<Molecule*> mols;
int id=0;
while((mol = f.read()) != NULL)
{
// skip this molecule because its
// conformation is contained twice
// in this set
if(mol->getName()=="THIOL_4")
continue;
mol->setProperty("ID",String(id));
df.write(*mol);
mols.push_back(mol);
id++;
}
df.close();
// now iterate molecule-by-molecule over the file
DockResultFile dfin(tmpfile,File::MODE_IN);
Molecule* mol2;
unsigned int i=0;
while( (mol2 = dfin.read()) )
{
bool cmp = compareMolecules(*mols[i],*mol2);
TEST_EQUAL(cmp,true)
TEST_EQUAL(mol2->getProperty("ID").getString(),mols[i]->getProperty("ID").getString())
delete mol2;
i++;
}
dfin.close();
DockResultFile dfin2(tmpfile,File::MODE_IN);
Ligand* lig = dfin2.readLigand();
TEST_EQUAL(lig->hasConformation("f5fdd18549299b09eedbe0131fb46fbc02b10efb"),true)
TEST_EQUAL(lig->getConformationId(0),"f5fdd18549299b09eedbe0131fb46fbc02b10efb")
TEST_EQUAL(lig->getNumberOfConformations(),1)
delete lig;
dfin2.close();
// now iterate ligand-by-ligand over the file
DockResultFile dfin3(tmpfile,File::MODE_IN);
i=0;
while( (lig=dfin3.readLigand()) )
{
Molecule* mol = lig->getConformer(0);
bool cmp = compareMolecules(*mols[i],*mol);
TEST_EQUAL(cmp,true)
// there is no second conformer so returned
// pointer should be NULL
TEST_EQUAL(lig->getConformer(1),0)
delete mol;
delete lig;
i++;
}
dfin3.close();
File::remove(tmpfile);
for(unsigned int i=0;i<mols.size();i++)
delete mols[i];
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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