Future Improvements and Enhancements for GIST

[drroe]

• Enable 3d dataset OP scalar.
• Identify voxels that correspond to ligand (with/without Gaussian, similar to volumetric mapping) for certain calculations.
• Scripts from T. Balius, S. Ramsey & T. Kurtzmann
• Improve speed of electrostatic calc.
• Checks for improper rotation of cell prior to calc.
• Further decompose energy terms.