com.actelion.research.chem.forcefield.mmff.table.CovRad Maven / Gradle / Ivy

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* Actelion Pharmaceuticals Ltd.
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package com.actelion.research.chem.forcefield.mmff.table;

import com.actelion.research.chem.forcefield.mmff.Csv;
import com.actelion.research.chem.forcefield.mmff.Tables;

/**
 * CovRad table, used in the bond stretch empirical calculations of 'kb'
 * and 'r0'.
 */
public final class CovRad implements com.actelion.research.chem.forcefield.mmff.Searchable {
    private final Object[][] table;

    public CovRad(Tables t, String csvpath) {
        table = Csv.readFile(csvpath);
    }

    @Override
    public int get(int row, int col) {
        return ((Number) table[row][col]).intValue();
    }

    @Override
    public int length() {
        return table.length;
    }

    /**
     * Returns the 'r0' (or covRad) parameter from the table given an
     * index.
     *  @param index The index in the table.
     *  @return The value of 'r0'.
     */
    public double r0(int index) {
        return ((Number) table[index][1]).doubleValue();
    }

    /**
     * Returns the 'chi' (or pauEle) parameter from the table at the given
     * index.
     *  @param index The index in the table.
     *  @return The value of 'chi'.
     */
    public double chi(int index) {
        return ((Number) table[index][2]).doubleValue();
    }
}