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root/group/trunk/OOPSE/libmdtools/RigidBody.hpp
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Comparing trunk/OOPSE/libmdtools/RigidBody.hpp (file contents):
Revision 1100 by gezelter, Mon Apr 12 21:02:01 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 26 | Line 26 | class RigidBody : public StuntDouble { (public)
26   public:
27    
28    RigidBody();
29 +  //RigidBody(const RigidBody& rb);
30 +  
31    virtual ~RigidBody();
32  
33    void addAtom(Atom* at, AtomStamp* ats);
# Line 37 | Line 39 | class RigidBody : public StuntDouble { (public)
39    void setVel( double theV[3] );
40  
41    void getFrc( double theF[3] );
42 +  void setFrc(double theF[3] );
43    void addFrc( double theF[3] );
44    void zeroForces();
45 +  
46 +  virtual bool isLinear() {return is_linear;}
47 +  virtual int linearAxis() {return linear_axis;}
48  
49    double getMass( void ) { return mass; }
50  
51    void printAmatIndex( void );
52 <  void setEulerAngles( double phi, double theta, double psi );
52 >  void setEuler( double phi, double theta, double psi );
53    void getQ( double the_q[4] ); // get the quanternions
54    void setQ( double the_q[4] );
55  
# Line 53 | Line 59 | class RigidBody : public StuntDouble { (public)
59    void getJ( double theJ[3] );
60    void setJ( double theJ[3] );
61  
62 +  virtual void setType(char* type) {strcpy(rbName, type);}
63 +  virtual char* getType() { return rbName;}
64 +
65    void getTrq( double theT[3] );
66 +  void setTrq(double theT[3]);
67    void addTrq( double theT[3] );
68  
69    void getI( double the_I[3][3] );
70    void lab2Body( double r[3] );
71    void body2Lab( double r[3] );
72  
73 +  double getZangle( );
74 +  void setZangle( double zAng );
75 +  void addZangle( double zAng );
76 +
77    void calcRefCoords( void );
78    void doEulerToRotMat(vec3 &euler, mat3x3 &myA );
79    void calcForcesAndTorques( void );
# Line 80 | Line 94 | class RigidBody : public StuntDouble { (public)
94    // utility routines
95  
96    void findCOM( void );
97 <  void findOrient( void );
98 <  
97 >
98 >  virtual void accept(BaseVisitor* v);
99 >
100 >  vector<Atom*> getAtoms() { return myAtoms;}
101 >  int getNumAtoms() {return myAtoms.size();}
102 >
103 >  void getAtomPos(double theP[3], int index);
104 >  void getAtomVel(double theV[3], int index);
105 >  void getAtomRefCoor(double pos[3], int index);
106   protected:
107  
108    double mass;     // the total mass
# Line 93 | Line 114 | class RigidBody : public StuntDouble { (public)
114    double A[3][3];  // the rotation matrix
115    double I[3][3];  // the inertial tensor (body fixed)
116    double sU[3][3]; // the standard unit vectors (body fixed)
117 +  double zAngle;   // the rotation about the z-axis (body fixed)
118  
119 +  bool is_linear;
120 +  int linear_axis;
121 +  double momIntTol;
122 +
123    vector<Atom*> myAtoms;  // the vector of atoms
124    vector<vec3> refCoords;
125    vector<mat3x3> refOrients;
126  
127 <  bool com_good;
102 <  bool forces_good;
103 <  bool precalc_done;
104 <  bool orient_good;
127 >  char rbName[100]; //it will eventually be converted into string
128   };
129  
130   #endif

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