Class GamessReader

All Implemented Interfaces:
javajs.api.GenericLineReader
Direct Known Subclasses:
GamessUKReader, GamessUSReader

public abstract class GamessReader extends MopacSlaterReader
  • Field Details

    • atomNames

      protected javajs.util.Lst<String> atomNames
    • calcOptions

      private Map<String,String> calcOptions
    • isTypeSet

      private boolean isTypeSet
  • Constructor Details

    • GamessReader

      public GamessReader()
  • Method Details

    • readAtomsInBohrCoordinates

      protected abstract void readAtomsInBohrCoordinates() throws Exception
      Throws:
      Exception
    • initializeReader

      protected void initializeReader() throws Exception
      Overrides:
      initializeReader in class MOReader
      Throws:
      Exception
    • setAtom

      protected void setAtom(Atom atom, int atomicNumber, String name, String id)
    • readEnergy

      protected void readEnergy()
    • readGaussianBasis

      protected void readGaussianBasis(String initiator, String terminator) throws Exception
      Throws:
      Exception
    • fixShellTag

      protected abstract String fixShellTag(String tag)
    • readFrequencies

      protected void readFrequencies() throws Exception
      Throws:
      Exception
    • fixBasisLine

      protected static String fixBasisLine(String line)
    • setCalculationType

      protected void setCalculationType()
    • readControlInfo

      protected void readControlInfo() throws Exception
      Throws:
      Exception
    • readBasisInfo

      protected void readBasisInfo() throws Exception
      Throws:
      Exception
    • readCalculationInfo

      private void readCalculationInfo(String type) throws Exception
      Throws:
      Exception