OccupancyTest.h

// Unit tests for solvent occupancy
//
// Required input files:
// 1YET.json RxDock receptor file
// 1YET.psf  Receptor topology file
// 1YET.crd  Receptor coordinate file
// 1YET_c.sd Ligand coordinate file
// 1YET.as   Docking site
//
// Required environment:
// Make sure the above files are colocated in a single directory
// and define RBT_HOME env. variable to point at this directory
#ifndef OCCUPANCY_H_
#define OCCUPANCY_H_
 
#include <gtest/gtest.h>
 
#include "rxdock/BiMolWorkSpace.h"
#include "rxdock/Model.h"
 
namespace rxdock {
 
namespace unittest {
 
class OccupancyTest : public ::testing::Test {
protected:
  static double TINY;
  // TextFixture methods
  void SetUp() override;
  void TearDown() override;
 
  // Helper functions
  double CompareScoresForDisabledAndNoSolvent();
  double CompareScoresForSolventModes();
  void CheckFlexAtomFactory(Model *pModel, int expected[9][3]);
  BiMolWorkSpacePtr m_workSpace;
  ModelList m_solventList;
};
 
} // namespace unittest
 
} // namespace rxdock
 
#endif /*OCCUPANCY_TEST_H_*/