| 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 Stats.hpp |
| 28 |
* @author tlin |
| 29 |
* @date 11/04/2004 |
| 30 |
* @time 23:56am |
| 31 |
* @version 1.0 |
| 32 |
*/ |
| 33 |
|
| 34 |
#ifndef BRAINS_STATS_HPP |
| 35 |
#define BRAINS_STATS_HPP |
| 36 |
|
| 37 |
#include <string> |
| 38 |
|
| 39 |
#include "math/SquareMatrix3.hpp" |
| 40 |
namespace oopse { |
| 41 |
|
| 42 |
/** |
| 43 |
* @class Stats Stats.hpp "brains/Stats.hpp" |
| 44 |
*/ |
| 45 |
class Stats{ |
| 46 |
public: |
| 47 |
enum StatsIndex { |
| 48 |
BEGININDEX = 0, //internal use |
| 49 |
TIME = BEGININDEX, |
| 50 |
TOTAL_ENERGY, |
| 51 |
POTENTIAL_ENERGY, |
| 52 |
KINETIC_ENERGY, |
| 53 |
TEMPERATURE, |
| 54 |
PRESSURE, |
| 55 |
CONSERVED_QUANTITY, |
| 56 |
TRANSLATIONAL_KINETIC, |
| 57 |
ROTATIONAL_KINETIC, |
| 58 |
LONG_RANGE_POTENTIAL, |
| 59 |
SHORT_RANGE_POTENTIAL, |
| 60 |
VANDERWAALS_POTENTIAL, |
| 61 |
ELECTROSTATIC_POTENTIAL, |
| 62 |
BOND_POTENTIAL, |
| 63 |
BEND_POTENTIAL, |
| 64 |
DIHEDRAL_POTENTIAL, |
| 65 |
IMPROPER_POTENTIAL, |
| 66 |
VRAW, |
| 67 |
VHARM, |
| 68 |
ENDINDEX //internal use |
| 69 |
}; |
| 70 |
|
| 71 |
Stats(); |
| 72 |
const double& operator [](int index) const { |
| 73 |
assert(index >=0 && index < ENDINDEX); |
| 74 |
return data_[index]; |
| 75 |
} |
| 76 |
|
| 77 |
double& operator [](int index){ |
| 78 |
assert(index >=0 && index < ENDINDEX); |
| 79 |
return data_[index]; |
| 80 |
} |
| 81 |
|
| 82 |
static std::string getTitle(int index) { |
| 83 |
assert(index >=0 && index < ENDINDEX); |
| 84 |
return title_[index]; |
| 85 |
} |
| 86 |
|
| 87 |
static std::string getUnits(int index) { |
| 88 |
assert(index >=0 && index < ENDINDEX); |
| 89 |
return units_[index]; |
| 90 |
} |
| 91 |
|
| 92 |
Mat3x3d getTau() { |
| 93 |
return tau_; |
| 94 |
} |
| 95 |
|
| 96 |
void setTau(const Mat3x3d& tau) { |
| 97 |
tau_ = tau; |
| 98 |
} |
| 99 |
|
| 100 |
private: |
| 101 |
static void init(); |
| 102 |
static bool isInit_; |
| 103 |
double data_[ENDINDEX - BEGININDEX]; |
| 104 |
static std::string title_[ENDINDEX - BEGININDEX]; |
| 105 |
static std::string units_[ENDINDEX - BEGININDEX]; |
| 106 |
Mat3x3d tau_; |
| 107 |
}; |
| 108 |
|
| 109 |
} //end namespace oopse |
| 110 |
#endif //BRAINS_STATS_HPP |
