11 #ifndef _RD_TORSIONPREFERENCES_H_
12 #define _RD_TORSIONPREFERENCES_H_
28 std::vector<double>
V;
36 std::vector<std::pair<std::vector<int>, std::vector<double>>>
39 std::vector<std::pair<int, int>>
bonds;
40 std::vector<std::vector<int>>
angles;
48 bool useExpTorsions =
false,
bool useSmallRingTorsions =
false,
49 bool useMacrocycleTorsions =
false,
bool useBasicKnowledge =
false,
50 unsigned int version = 1,
bool verbose =
false);
55 std::vector<std::tuple<
unsigned int, std::vector<unsigned int>,
57 bool useExpTorsions =
false,
bool useSmallRingTorsions =
false,
58 bool useMacrocycleTorsions =
false,
bool useBasicKnowledge =
false,
59 unsigned int version = 1,
bool verbose =
false);
#define RDKIT_FORCEFIELDHELPERS_EXPORT
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
Get the experimental torsional angles in a molecule.
std::vector< int > atomNums
double boundsMatForceScaling
std::vector< std::vector< int > > improperAtoms
std::vector< std::pair< int, int > > bonds
std::vector< std::pair< std::vector< int >, std::vector< double > > > expTorsionAngles
std::vector< std::vector< int > > expTorsionAtoms
std::vector< std::vector< int > > angles
A structure used to the experimental torsion patterns.
std::unique_ptr< const RDKit::ROMol > dp_pattern