Internal data structures

• int needDataDelete - flag for whether we need to delete the storage space for the data array when this object is deleted.
• int num - number of atoms in this Timestep.
• float *pos - coordinates of all the atoms. This array has 3 * num elements, arranged as ([x1 y1 z1] [x2 y2 z2] ...).
• float *data - for each atom, there can be `extra' data, which Timestep does not not know the contents of. This is the data provided as the last argument in the constructor.
• float energy[] - energy values for this timestep. By default, they are zero unless they are explicitly changed by the creator of this timestep.
• int numPatches - the number of patches stored in this step. It may be zero (and definitely is zero for data which did not come from a network connection).
• float *patchData - data stored for each patch (the size, location, atoms per patch, etc.).
• float minpos[], maxpos[], mindata[], maxdata[], etc - the minimum and maximum values found in this Timestep for the various data quantities. Several parts of VMD need to know the range of data values some quantity takes in a Timestep.
• float COV[] - the x,y,z position of the center of volume.
• float scale_factor - the amount by which you would need to scale the coordinates in this step in order to fit them in a box in the range (-1 ... 1) in all dimensions.
• float dt - the time required to compute this timestep. If this is unknown, it is set to zero.
• int Initialized - has this been initialized? If so, then all the data items have been placed into the proper arrays, and the max and min values have been calculated.