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

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/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
*    list of conditions and the following disclaimer.
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*    this list of conditions and the following disclaimer in the documentation
*    and/or other materials provided with the distribution.
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*    names of its contributors may be used to endorse or promote products
*    derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
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* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
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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();
    }
}