270 lines
8.6 KiB
C++
270 lines
8.6 KiB
C++
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/**************************************************************************************/
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/* */
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/* Visualization Library */
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/* http://visualizationlibrary.org */
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/* */
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/* Copyright (c) 2005-2020, Michele Bosi */
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/* All rights reserved. */
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/* */
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/* Redistribution and use in source and binary forms, with or without modification, */
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/* are permitted provided that the following conditions are met: */
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/* */
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/* - Redistributions of source code must retain the above copyright notice, this */
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/* list of conditions and the following disclaimer. */
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/* */
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/* - Redistributions in binary form must reproduce the above copyright notice, this */
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/* list of conditions and the following disclaimer in the documentation and/or */
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/* other materials provided with the distribution. */
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/* */
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/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND */
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/* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED */
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/* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE */
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/* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR */
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/* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES */
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/* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
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/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON */
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/* ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT */
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/* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS */
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/* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */
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/* */
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/**************************************************************************************/
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#ifndef ChemDatabase_INCLUDE_ONCE
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#define ChemDatabase_INCLUDE_ONCE
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#include <vlMolecule/link_config.hpp>
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#include <vlCore/Vector4.hpp>
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#include <vlCore/String.hpp>
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namespace vl
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{
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//! Element types.
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typedef enum
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{
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AT_Hydrogen,
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AT_Helium,
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AT_Lithium,
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AT_Beryllium,
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AT_Boron,
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AT_Carbon,
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AT_Nitrogen,
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AT_Oxygen,
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AT_Fluorine,
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AT_Neon,
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AT_Sodium,
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AT_Magnesium,
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AT_Aluminium,
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AT_Silicon,
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AT_Phosphorus,
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AT_Sulfur,
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AT_Chlorine,
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AT_Argon,
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AT_Potassium,
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AT_Calcium,
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AT_Scandium,
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AT_Titanium,
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AT_Vanadium,
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AT_Chromium,
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AT_Manganese,
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AT_Iron,
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AT_Cobalt,
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AT_Nickel,
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AT_Copper,
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AT_Zinc,
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AT_Gallium,
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AT_Germanium,
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AT_Arsenic,
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AT_Selenium,
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AT_Bromine,
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AT_Krypton,
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AT_Rubidium,
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AT_Strontium,
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AT_Yttrium,
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AT_Zirconium,
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AT_Niobium,
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AT_Molybdenum,
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AT_Technetium,
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AT_Ruthenium,
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AT_Rhodium,
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AT_Palladium,
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AT_Silver,
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AT_Cadmium,
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AT_Indium,
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AT_Tin,
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AT_Antimony,
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AT_Tellurium,
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AT_Iodine,
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AT_Xenon,
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AT_Caesium,
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AT_Barium,
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AT_Lanthanum,
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AT_Cerium,
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AT_Praseodymium,
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AT_Neodymium,
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AT_Promethium,
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AT_Samarium,
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AT_Europium,
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AT_Gadolinium,
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AT_Terbium,
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AT_Dysprosium,
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AT_Holmium,
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AT_Erbium,
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AT_Thulium,
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AT_Ytterbium,
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AT_Lutetium,
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AT_Hafnium,
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AT_Tantalum,
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AT_Tungsten,
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AT_Rhenium,
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AT_Osmium,
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AT_Iridium,
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AT_Platinum,
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AT_Gold,
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AT_Mercury,
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AT_Thallium,
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AT_Lead,
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AT_Bismuth,
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AT_Polonium,
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AT_Astatine,
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AT_Radon,
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AT_Francium,
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AT_Radium,
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AT_Actinium,
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AT_Thorium,
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AT_Protactinium,
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AT_Uranium,
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AT_Neptunium,
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AT_Plutonium,
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AT_Americium,
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AT_Curium,
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AT_Berkelium,
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AT_Californium,
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AT_Einsteinium,
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AT_Fermium,
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AT_Mendelevium,
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AT_Nobelium,
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AT_Lawrencium,
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AT_Rutherfordium,
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AT_Dubnium,
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AT_Seaborgium,
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AT_Bohrium,
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AT_Hassium,
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AT_Meitnerium,
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AT_Darmstadtium,
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AT_Roentgenium,
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AT_Ununbium,
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AT_Ununtrium,
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AT_Ununquadium,
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AT_Ununpentium,
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AT_Ununhexium,
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AT_Ununseptium,
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AT_Ununoctium,
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AT_Unknown,
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AT_Count,
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} EAtomType;
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//! Encapsulates information regarding an atom type.
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class AtomInfo
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{
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public:
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//! Constructor.
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AtomInfo(EAtomType type, const char* name, const char* symbol, int atomic_num, double atomic_mass, double melting_pt, double boiling_pt,
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double electroneg, double electron_aff, int valence, double calculated_r, double empirical_r, double covalent_r, double vdw_r,
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unsigned int cpk_color, unsigned int rasmol_color)
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{
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mType = type;
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mName = name;
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mSymbol = symbol;
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mAtomicNumber = atomic_num;
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mAtomicMass = atomic_mass;
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mMeltingPoint = melting_pt;
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mBoilingPoint = boiling_pt;
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mElectronegativity = electroneg;
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mElectronAffinity = electron_aff;
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mValence = valence;
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mCalculatedRadius = calculated_r;
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mEmpiricalRadius = empirical_r;
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mCovalentRadius = covalent_r;
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mVanDerWaalsRadius = vdw_r;
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mCPKColor = cpk_color;
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mRasMolColor = rasmol_color;
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}
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//! Returns the type of an atom
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EAtomType type() const { return mType; }
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//! Returns the name of the atom.
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const char* name() const { return mName; }
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//! Returns the symbol of the atom
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const char* symbol() const { return mSymbol; }
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//! Returns the atom's atomic number
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int atomicNumber() const { return mAtomicNumber; }
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//! Returns the atom mass
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double atomicMass() const { return mAtomicMass; }
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//! Returns the element's melting point in Kelvin
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double meltingPoint() const { return mMeltingPoint; }
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//! Returns the element's boiling point in Kelvin
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double boilingPoint() const { return mBoilingPoint; }
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//! Returns the atom electronegativity
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double electronegativity() const { return mElectronegativity; }
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//! Returns the electron affinity in Kj/mol
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double electronAffinity() const { return mElectronAffinity; }
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//! Returns the valence of the atom
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int valence() const { return mValence; }
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//! Returns the atom's calculated radius in Angstroms
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double calculatedRadius() const { return mCalculatedRadius / 100.0; }
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//! Returns the atom's empirical radius in Angstroms
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double empiricalRadius() const { return mEmpiricalRadius / 100.0; }
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//! Returns the atom's covalent radius in Angstroms
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double covalentRadius() const { return mCovalentRadius / 100.0; }
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//! Returns the atom's van der Waals radius in Angstroms
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double vanDerWaalsRadius() const { return mVanDerWaalsRadius / 100.0; }
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//! Returns the atom's CPK color
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fvec4 cpkColor() const
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{
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fvec4 c;
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c.r() = ((mCPKColor >> 16) & 0xFF) / 255.0f;
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c.g() = ((mCPKColor >> 8) & 0xFF) / 255.0f;
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c.b() = (mCPKColor & 0xFF) / 255.0f;
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c.a() = 1.0f;
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return c;
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}
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//! Returns the atom's RasMol color
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fvec4 rasmolColor() const
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{
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fvec4 c;
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c.r() = ((mRasMolColor >> 16) & 0xFF) / 255.0f;
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c.g() = ((mRasMolColor >> 8) & 0xFF) / 255.0f;
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c.b() = (mRasMolColor & 0xFF) / 255.0f;
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c.a() = 1.0f;
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return c;
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}
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protected:
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EAtomType mType;
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const char* mName;
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const char* mSymbol;
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int mAtomicNumber;
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int mValence;
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unsigned int mCPKColor;
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unsigned int mRasMolColor;
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double mAtomicMass;
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double mMeltingPoint;
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double mBoilingPoint;
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double mElectronegativity;
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double mElectronAffinity;
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double mCalculatedRadius;
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double mEmpiricalRadius;
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double mCovalentRadius;
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double mVanDerWaalsRadius;
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};
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//! Returns an AtomInfo representing the properties of the given atom type.
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VLMOLECULE_EXPORT const AtomInfo& atomInfo(EAtomType type);
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//! Translates a string containing atom type name, atom symbol or a Sybyl type into an EAtomType.
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VLMOLECULE_EXPORT EAtomType atomType(const char* type);
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}
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#endif
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