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root/group/trunk/OOPSE/libmdtools/DirectionalAtom.hpp
Revision: 1452
Committed: Mon Aug 23 15:11:36 2004 UTC (19 years, 10 months ago) by tim
File size: 2045 byte(s)
Log Message:
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File Contents

# Content
1 #ifndef _DIRECTIONALATOM_H_
2 #define _DIRECTIONALATOM_H_
3
4 #include <string.h>
5 #include <stdlib.h>
6 #include <iostream>
7
8 #include "StuntDouble.hpp"
9 #include "Atom.hpp"
10
11 class DirectionalAtom : public Atom {
12
13 public:
14 DirectionalAtom(int theIndex, SimState* theConfig) : Atom(theIndex,
15 theConfig)
16 {
17 objType = OT_DATOM;
18
19 for (int i=0; i < 3; i++)
20 for (int j=0; j < 3; j++)
21 sU[i][j] = 0.0;
22
23 }
24 virtual ~DirectionalAtom() {}
25
26 virtual void setCoords(void);
27
28 void printAmatIndex( void );
29
30 void setUnitFrameFromEuler(double phi, double theta, double psi);
31 void setEuler( double phi, double theta, double psi );
32
33 void zeroForces();
34
35 void getA( double the_A[3][3] ); // get the full rotation matrix
36 void setA( double the_A[3][3] );
37 void rotateBy( double by_A[3][3] ); // rotate your frame using this matrix
38
39 void getU( double the_u[3] ); // get the unit vetor
40 void updateU( void );
41
42 void getQ( double the_q[4] ); // get the quanternions
43 void setQ( double the_q[4] );
44
45 void getJ( double theJ[3] );
46 void setJ( double theJ[3] );
47
48 void getTrq( double theT[3] );
49 void setTrq( double theT[3] );
50 void addTrq( double theT[3] );
51
52 void setI( double the_I[3][3] );
53 void getI( double the_I[3][3] );
54
55 void lab2Body( double r[3] );
56 void body2Lab( double r[3] );
57
58 double getZangle( );
59 void setZangle( double zAng );
60 void addZangle( double zAng );
61
62 // Four functions added for derivatives with respect to Euler Angles:
63 // (Needed for minimization routines):
64
65 void getGrad(double gradient[6] );
66 void getEulerAngles( double myEuler[3] );
67
68 double max(double x, double y);
69 double min(double x, double y);
70
71 virtual void accept(BaseVisitor* v) {v->visit(this);}
72
73 private:
74 int dIndex;
75
76 double sU[3][3]; // the standard unit vectors ( body fixed )
77
78 double jx, jy, jz; // the angular momentum vector ( body fixed )
79
80 double Ixx, Ixy, Ixz; // the inertial tensor matrix ( body fixed )
81 double Iyx, Iyy, Iyz;
82 double Izx, Izy, Izz;
83
84 };
85
86 #endif