Conformers.h

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#ifndef INCLUDE_MOLASSEMBLER_CONFORMER_GENERATION_H
#define INCLUDE_MOLASSEMBLER_CONFORMER_GENERATION_H
 
#include "Molassembler/Types.h"
#include "Utils/Typenames.h"
#include "Molassembler/Detail/Outcome.h"
#include <vector>
 
namespace Scine {
namespace Molassembler {
 
// Forward-declarations
class Molecule;
 
namespace DistanceGeometry {
 
enum class MASM_EXPORT Partiality {
  FourAtom,
  TenPercent,
  All
};
 
struct MASM_EXPORT Configuration {
  Partiality partiality {Partiality::FourAtom};
 
  unsigned refinementStepLimit {10'000};
 
  double refinementGradientTarget {1e-5};
 
  double spatialModelLoosening {1.0};
 
  std::vector<
    std::pair<AtomIndex, Utils::Position>
  > fixedPositions;
};
 
} // namespace DistanceGeometry
 
MASM_EXPORT std::vector<
  Result<Utils::PositionCollection>
> generateRandomEnsemble(
  const Molecule& molecule,
  unsigned numStructures,
  const DistanceGeometry::Configuration& configuration = DistanceGeometry::Configuration {}
);
 
MASM_EXPORT std::vector<
  Result<Utils::PositionCollection>
> generateEnsemble(
  const Molecule& molecule,
  unsigned numStructures,
  unsigned seed,
  const DistanceGeometry::Configuration& configuration = DistanceGeometry::Configuration {}
);
 
MASM_EXPORT Result<Utils::PositionCollection> generateRandomConformation(
  const Molecule& molecule,
  const DistanceGeometry::Configuration& configuration = DistanceGeometry::Configuration {}
);
 
MASM_EXPORT Result<Utils::PositionCollection> generateConformation(
  const Molecule& molecule,
  unsigned seed,
  const DistanceGeometry::Configuration& configuration = DistanceGeometry::Configuration {}
);
 
} // namespace Molassembler
} // namespace Scine
 
#endif