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/********************************************************************** |
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|
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This basic Element data-holding class was originally taken from the data.h |
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file in OpenBabel. The code has been modified to match the OpenMD coding style. |
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|
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We have retained the OpenBabel copyright and GPL license on this class: |
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|
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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|
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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|
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/** |
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* @file Element.hpp |
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* @author gezelter |
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* @date 12/21/2007 |
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* @version 1.0 |
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*/ |
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|
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#ifndef PRIMITIVES_ELEMENT_HPP |
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#define PRIMITIVES_ELEMENT_HPP |
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#include <string> |
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#include <string.h> |
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#include "config.h" |
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|
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namespace OpenMD{ |
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class Element { |
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public: |
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Element() {} |
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Element(int num, const char *sym, RealType rcov, RealType rvdw, |
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int maxbo, RealType mass, RealType elNeg, RealType ionize, |
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RealType elAffin, RealType red, RealType green, RealType blue, |
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std::string name) : |
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num_(num), name_(name), Rcov_(rcov), Rvdw_(rvdw), mass_(mass), |
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elNeg_(elNeg), ionize_(ionize), elAffinity_(elAffin), |
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red_(red), green_(green), blue_(blue), |
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maxbonds_(maxbo) |
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{ |
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strncpy(symbol_, sym, 3); |
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} |
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|
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|
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/** |
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* Returns the atomic number of this element |
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* @return the atomic number of this element |
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*/ |
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int GetAtomicNum() { |
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return(num_); |
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} |
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|
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/** |
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* Returns the atomic symbol for this element |
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* @return the atomic symbol for this element |
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*/ |
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char *GetSymbol() { |
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return(symbol_); |
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} |
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|
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/** |
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* Returns the covalent radius of this element |
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* @return the covalent radius of this element |
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*/ |
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RealType GetCovalentRad() { |
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return(Rcov_); |
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} |
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|
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/** |
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* Returns the van der Waals radius of this element |
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* @return the van der Waals radius of this element |
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*/ |
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RealType GetVdwRad() { |
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return(Rvdw_); |
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} |
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|
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/** |
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* Returns the standard atomic mass for this element (in amu) |
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* @return the standard atomic mass for this element (in amu) |
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*/ |
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RealType GetMass() { |
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return(mass_); |
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} |
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|
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/** |
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* Returns the maximum expected number of bonds to this element |
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* @return the maximum expected number of bonds to this element |
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*/ |
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int GetMaxBonds() { |
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return(maxbonds_); |
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} |
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|
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/** |
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* Returns the Pauling electronegativity for this element |
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* @return the Pauling electronegativity for this element |
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*/ |
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RealType GetElectroNeg() { |
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return(elNeg_); |
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} |
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|
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/** |
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* Returns the ionization potential (in eV) of this element |
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* @return the ionization potential (in eV) of this element |
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*/ |
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RealType GetIonization() { |
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return(ionize_); |
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} |
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|
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/** |
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* Returns the electron affinity (in eV) of this element |
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* @return the electron affinity (in eV) of this element |
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*/ |
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RealType GetElectronAffinity() { |
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return(elAffinity_); |
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} |
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|
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/** |
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* Returns the name of this element (in English) |
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* @return the name of this element (in English) |
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*/ |
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std::string GetName() { |
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return(name_); |
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} |
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|
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/** |
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* Returns the red component of this element's default visualization color |
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* @return the red component of this element's default visualization color |
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*/ |
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RealType GetRed() { |
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return(red_); |
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} |
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|
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/** |
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* Returns the green component of this element's default color |
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* @return the green component of this element's default color |
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*/ |
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RealType GetGreen() { |
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return(green_); |
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} |
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|
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/** |
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* Returns the blue component of this element's default color |
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* @return the blue component of this element's default color |
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*/ |
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RealType GetBlue() { |
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return(blue_); |
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} |
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|
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protected: |
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int num_; |
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char symbol_[3]; |
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std::string name_; |
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RealType Rcov_, Rvdw_, mass_, elNeg_, ionize_, elAffinity_; |
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RealType red_, green_, blue_; |
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int maxbonds_; |
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|
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}; |
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} |
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#endif |
