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Comparing branches/new_design/OOPSE-3.0/src/constraints/ZconstraintForceManager.hpp (file contents):
Revision 1910 by tim, Fri Jan 7 21:50:13 2005 UTC vs.
Revision 1911 by tim, Mon Jan 10 18:05:45 2005 UTC

# Line 1 | Line 1
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 < #ifndef CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
26 < #define CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
27 < #include <list>
28 < #include <string>
29 < #include <vector>
30 < #include "brains/ForceManager.hpp"
31 < #include "primitives/Molecule.hpp"
32 < namespace oopse {
33 <
34 < struct ZconstraintParam {
35 <    double zTargetPos;   /**< target zconstraint position */
36 <    double kz;                  /**< force constant */
37 <    double cantVel;         /**< The velocity of cantilever */
38 < };
39 <
40 < struct ZconstraintMol {
41 <    Molecule* mol;
42 <    ZconstraintParam param;
43 <    double fz;
44 <    double zpos;
45 <    double cantPos;         /**< current position of cantilever */
46 <    double endFixingTime;    
47 < };
48 <
49 < class ZconstraintForceManager : public ForceManager {
50 <    public:
51 <        ZconstraintForceManager(SimInfo* info);
52 <        
53 <        virtual void calcForces(bool needPotential, bool needStress);
54 <
55 <        double getZConsTime() { return zconsTime_; }
56 <        std::string getZConsOutput() { return zconsOutput_; }    
57 <
58 <        void update();
59 <        
60 <    private:
61 <
62 <        bool isZMol(Molecule* mol);
63 <        void thermalize(void);
64 <
65 <        void zeroVelocity();
66 <        void doZconstraintForce();
67 <        void doHarmonic();
68 <        bool checkZConsState();        
69 <        bool haveFixedZMols();
70 <        bool haveMovingMols();
71 <        void updateZPos();
72 <        void updateCantPos();
73 <        void calcTotalMassMovingZMols();
74 <        double getZTargetPos(int index);        
75 <        double getZFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce) ;
76 <        double getZFOfMovingMols(StuntDouble* sd, double totalForce) ;
77 <        double getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce);
78 <        double getHFOfUnconsMols(StuntDouble* sd, double totalForce);        
79 <
80 <        std::list<ZconstraintMol> movingZMols_;  /**<   moving zconstraint molecules*/
81 <        std::list<ZconstraintMol> fixedZMols_;      /**< fixed zconstraint molecules*/
82 <        std::vector<Molecule*> unzconsMols_;    /**< free molecules*/
83 <
84 <        double zconsTime_;
85 <        std::string zconsOutput_;
86 <        double zconsTol_;
87 <        bool usingSMD_;
88 <        double zconsFixingTime_;  
89 <        double zconsGap_;
90 <        bool usingZconsGap_;
91 <        double dt_;
92 <
93 <        const static int whichDirection = 2;
94 <
95 <        std::map<int, ZconstraintParam> allZMolIndices_;
96 <
97 <        Snapshot* currSnapshot_;
98 <        double currZconsTime_;
99 <
100 <        double totMassMovingZMols_;
101 <        double totMassUnconsMols_;  /**< mass of unconstraint molecules in the whole system (never change) */
102 <
103 <        ZConsWriter* fzOut;
104 <        const static double infiniteTime = 1e31;
105 < };
106 <
107 < }
108 < #endif
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 > #ifndef CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
26 > #define CONSTRAINTS_ZCONSTRAINTFORCEMANAGER_HPP
27 > #include <list>
28 > #include <string>
29 > #include <vector>
30 > #include "brains/ForceManager.hpp"
31 > #include "constraints/ZconsStruct.hpp"
32 > namespace oopse {
33 >
34 > class ZconstraintForceManager : public ForceManager {
35 >    public:
36 >        ZconstraintForceManager(SimInfo* info);
37 >        
38 >        virtual void calcForces(bool needPotential, bool needStress);
39 >
40 >        double getZConsTime() { return zconsTime_; }
41 >        std::string getZConsOutput() { return zconsOutput_; }    
42 >
43 >        void update();
44 >        
45 >    private:
46 >
47 >        bool isZMol(Molecule* mol);
48 >        void thermalize(void);
49 >
50 >        void zeroVelocity();
51 >        void doZconstraintForce();
52 >        void doHarmonic();
53 >        bool checkZConsState();        
54 >        bool haveFixedZMols();
55 >        bool haveMovingMols();
56 >        void updateZPos();
57 >        void updateCantPos();
58 >        void calcTotalMassMovingZMols();
59 >        double getZTargetPos(int index);        
60 >        double getZFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce) ;
61 >        double getZFOfMovingMols(StuntDouble* sd, double totalForce) ;
62 >        double getHFOfFixedZMols(Molecule* mol, StuntDouble* sd, double totalForce);
63 >        double getHFOfUnconsMols(StuntDouble* sd, double totalForce);        
64 >
65 >        std::list<ZconstraintMol> movingZMols_;  /**<   moving zconstraint molecules*/
66 >        std::list<ZconstraintMol> fixedZMols_;      /**< fixed zconstraint molecules*/
67 >        std::vector<Molecule*> unzconsMols_;    /**< free molecules*/
68 >
69 >        double zconsTime_;
70 >        std::string zconsOutput_;
71 >        double zconsTol_;
72 >        bool usingSMD_;
73 >        double zconsFixingTime_;  
74 >        double zconsGap_;
75 >        bool usingZconsGap_;
76 >        double dt_;
77 >
78 >        const static int whichDirection = 2;
79 >
80 >        std::map<int, ZconstraintParam> allZMolIndices_;
81 >
82 >        Snapshot* currSnapshot_;
83 >        double currZconsTime_;
84 >
85 >        double totMassMovingZMols_;
86 >        double totMassUnconsMols_;  /**< mass of unconstraint molecules in the whole system (never change) */
87 >
88 >        ZConsWriter* fzOut;
89 >        const static double infiniteTime = 1e31;
90 > };
91 >
92 > }
93 > #endif

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