Class MopacArchiveReader

All Implemented Interfaces:
javajs.api.GenericLineReader

public class MopacArchiveReader extends InputReader
Mopac Archive reader -- presumes "zMatrix" is really Cartesians use FILTER "NOCENTER" to NOT center atoms in unit cell use CENTROID for complete molecules with centroids within unit cell use PACKED CENTROID for complete molecules with any atoms within unit cell
Author:
Bob Hanson hansonr@stolaf.edu
  • Field Details

    • energyWithUnits

      private String energyWithUnits
  • Constructor Details

    • MopacArchiveReader

      public MopacArchiveReader()
  • Method Details