| 1 |
/* |
| 2 |
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
| 3 |
* |
| 4 |
* Contact: oopse@oopse.org |
| 5 |
* |
| 6 |
* This program is free software; you can redistribute it and/or |
| 7 |
* modify it under the terms of the GNU Lesser General Public License |
| 8 |
* as published by the Free Software Foundation; either version 2.1 |
| 9 |
* of the License, or (at your option) any later version. |
| 10 |
* All we ask is that proper credit is given for our work, which includes |
| 11 |
* - but is not limited to - adding the above copyright notice to the beginning |
| 12 |
* of your source code files, and to any copyright notice that you may distribute |
| 13 |
* with programs based on this work. |
| 14 |
* |
| 15 |
* This program is distributed in the hope that it will be useful, |
| 16 |
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 17 |
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 18 |
* GNU Lesser General Public License for more details. |
| 19 |
* |
| 20 |
* You should have received a copy of the GNU Lesser General Public License |
| 21 |
* along with this program; if not, write to the Free Software |
| 22 |
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
| 23 |
* |
| 24 |
*/ |
| 25 |
|
| 26 |
/** |
| 27 |
* @file BondType.hpp |
| 28 |
* @author tlin |
| 29 |
* @date 11/01/2004 |
| 30 |
* @version 1.0 |
| 31 |
*/ |
| 32 |
|
| 33 |
#ifndef TYPES_CUBICBONDTYPE_HPP |
| 34 |
#define TYPES_CUBICBONDTYPE_HPP |
| 35 |
|
| 36 |
#include "types/BondType.hpp" |
| 37 |
|
| 38 |
namespace oopse { |
| 39 |
/** |
| 40 |
* @class CubicBondType |
| 41 |
* @todo document |
| 42 |
*/ |
| 43 |
class CubicBondType : public BondType { |
| 44 |
|
| 45 |
public: |
| 46 |
|
| 47 |
CubicBondType(double r0, double k3, double k2, double k1, double k0) |
| 48 |
: BondType(r0), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
| 49 |
} |
| 50 |
|
| 51 |
void setForceConstant(double k3, double k2, double k1, double k0) { |
| 52 |
k3_ = k3; |
| 53 |
k2_ = k2; |
| 54 |
k1_ = k1; |
| 55 |
k0_ = k0; |
| 56 |
|
| 57 |
} |
| 58 |
|
| 59 |
void getForceConstant(double& k3, double& k2, double& k1, double& k0) { |
| 60 |
k3 = k3_; |
| 61 |
k2 = k2_; |
| 62 |
k1 = k1_; |
| 63 |
k0 = k0_ |
| 64 |
} |
| 65 |
|
| 66 |
virtual void calcForce(double r, double& V, double& dVdr) { |
| 67 |
double dr = r- r0; |
| 68 |
double dr2 = dr * dr; |
| 69 |
double dr3 = dr2 * dr; |
| 70 |
|
| 71 |
V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3; |
| 72 |
dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2; |
| 73 |
} |
| 74 |
|
| 75 |
private: |
| 76 |
|
| 77 |
double k3_; |
| 78 |
double k2_; |
| 79 |
double k1_; |
| 80 |
double k0_; |
| 81 |
|
| 82 |
}; |
| 83 |
|
| 84 |
}//end namespace oopse |
| 85 |
#endif //TYPES_CUBICBONDTYPE_HPP |
