ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/DirectionalAtom.hpp
Revision: 1187
Committed: Sat May 22 18:16:18 2004 UTC (20 years, 1 month ago) by chrisfen
File size: 2012 byte(s)
Log Message:
Fixed Thermodynamic integration code.

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 addTrq( double theT[3] );
50
51 void setI( double the_I[3][3] );
52 void getI( double the_I[3][3] );
53
54 void lab2Body( double r[3] );
55 void body2Lab( double r[3] );
56
57 double getZangle( );
58 void setZangle( double zAng );
59 void addZangle( double zAng );
60
61 // Four functions added for derivatives with respect to Euler Angles:
62 // (Needed for minimization routines):
63
64 void getGrad(double gradient[6] );
65 void getEulerAngles( double myEuler[3] );
66
67 double max(double x, double y);
68 double min(double x, double y);
69
70 virtual void accept(BaseVisitor* v) {v->visit(this);}
71
72 private:
73 int dIndex;
74
75 double sU[3][3]; // the standard unit vectors ( body fixed )
76
77 double jx, jy, jz; // the angular momentum vector ( body fixed )
78
79 double Ixx, Ixy, Ixz; // the inertial tensor matrix ( body fixed )
80 double Iyx, Iyy, Iyz;
81 double Izx, Izy, Izz;
82
83 };
84
85 #endif