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*)