Class ForceFieldUFF

    • Field Detail

      • atomTypes

        private static javajs.util.Lst<java.lang.String[]> atomTypes
      • ffParams

        private static java.util.Map<java.lang.Object,​java.lang.Object> ffParams
      • bsAromatic

        private BS bsAromatic
      • TOKEN_ELEMENT_CONNECTED

        private static final int TOKEN_ELEMENT_CONNECTED
        See Also:
        Constant Field Values
      • tokenTypes

        private static final T[][] tokenTypes
    • Constructor Detail

      • ForceFieldUFF

        public ForceFieldUFF​(Minimizer minimizer)
    • Method Detail

      • setAtomTypes

        private void setAtomTypes​(BS bsElements,
                                  int elemnoMax)
      • getSearch

        private BS getSearch​(java.lang.String smarts,
                             int elemnoMax,
                             BS bsElements)
      • getFFParameters

        private java.util.Map<java.lang.Object,​java.lang.Object> getFFParameters()