Class GamessReader

    • Field Detail

      • atomNames

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

        private java.util.Map<java.lang.String,​java.lang.String> calcOptions
      • isTypeSet

        private boolean isTypeSet
    • Constructor Detail

      • GamessReader

        public GamessReader()
    • Method Detail

      • readAtomsInBohrCoordinates

        protected abstract void readAtomsInBohrCoordinates()
                                                    throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readEnergy

        protected void readEnergy()
      • readGaussianBasis

        protected void readGaussianBasis​(java.lang.String initiator,
                                         java.lang.String terminator)
                                  throws java.lang.Exception
        Throws:
        java.lang.Exception
      • fixShellTag

        protected abstract java.lang.String fixShellTag​(java.lang.String tag)
      • readFrequencies

        protected void readFrequencies()
                                throws java.lang.Exception
        Throws:
        java.lang.Exception
      • fixBasisLine

        protected static java.lang.String fixBasisLine​(java.lang.String line)
      • setCalculationType

        protected void setCalculationType()
      • readControlInfo

        protected void readControlInfo()
                                throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readBasisInfo

        protected void readBasisInfo()
                              throws java.lang.Exception
        Throws:
        java.lang.Exception
      • readCalculationInfo

        private void readCalculationInfo​(java.lang.String type)
                                  throws java.lang.Exception
        Throws:
        java.lang.Exception