rdkit.Chem.rdtrajectory

Package rdkit :: Package Chem :: Module rdtrajectory |
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# Module rdtrajectory

    Module containing Trajectory and Snapshot objects

Functions | [hide private]
ReadAmberTrajectory(...) ReadAmberTrajectory( (str)fName, (Trajectory)traj) -> int : reads coordinates from an AMBER trajectory file into the Trajectory object; returns the number of Snapshot objects read in |
ReadGromosTrajectory(...) ReadGromosTrajectory( (str)fName, (Trajectory)traj) -> int : reads coordinates from a GROMOS trajectory file into the Trajectory object; returns the number of Snapshot objects read in |
Snapshot(...) Snapshot( (list)coordList [, (float)energy=0.0]) -> Snapshot : Constructor; coordList: list of floats containing the coordinates for this Snapshot; energy: the energy for this Snapshot. |
Trajectory(...) Trajectory( (int)dimension, (int)numPoints [, (list)snapshotList=[]]) -> Trajectory : Constructor; dimension: dimensionality of this Trajectory's coordinate tuples; numPoints: number of coordinate tuples associated to each Snapshot; snapshotList: list of Snapshot objects used to initialize the Trajectory (optional; defaults to []). |

Variables | [hide private]
| __package__ = `None` hash(x)

Function Details | [hide private]

### ReadAmberTrajectory(...) |
    ReadAmberTrajectory( (str)fName, (Trajectory)traj) -> int :
        reads coordinates from an AMBER trajectory file into the Trajectory object; returns the number of Snapshot objects read in

        C++ signature :
            unsigned int ReadAmberTrajectory(std::string,RDKit::Trajectory {lvalue})

### ReadGromosTrajectory(...) |
    ReadGromosTrajectory( (str)fName, (Trajectory)traj) -> int :
        reads coordinates from a GROMOS trajectory file into the Trajectory object; returns the number of Snapshot objects read in

        C++ signature :
            unsigned int ReadGromosTrajectory(std::string,RDKit::Trajectory {lvalue})

### Snapshot(...) |
    Snapshot( (list)coordList [, (float)energy=0.0]) -> Snapshot :
        Constructor;
        coordList: list of floats containing the coordinates for this Snapshot;
        energy:    the energy for this Snapshot.

        C++ signature :
            RDKit::Snapshot* Snapshot(boost::python::list {lvalue} [,double=0.0])

    Snapshot( (Snapshot)other) -> Snapshot :
        Copy constructor

        C++ signature :
            RDKit::Snapshot* Snapshot(RDKit::Snapshot*)

### Trajectory(...) |
    Trajectory( (int)dimension, (int)numPoints [, (list)snapshotList=[]]) -> Trajectory :
        Constructor;
        dimension:    dimensionality of this Trajectory's coordinate tuples;
        numPoints:    number of coordinate tuples associated to each Snapshot;
        snapshotList: list of Snapshot objects used to initialize the Trajectory (optional; defaults to []).

        C++ signature :
            RDKit::Trajectory* Trajectory(unsigned int,unsigned int [,boost::python::list=[]])

    Trajectory( (Trajectory)other) -> Trajectory :
        Copy constructor

        C++ signature :
            RDKit::Trajectory* Trajectory(RDKit::Trajectory*)