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#ifndef __RIGIDBODY_HPP__ |
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#define __RIGIDBODY_HPP__ |
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#include <vector> |
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using namespace std; |
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class VDWAtom; |
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typedef struct { |
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double vec[3]; |
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double& operator[](int index) {return vec[index];} |
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} vec3; |
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typedef struct { |
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double mat[3][3]; |
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double* operator[](int index) {return mat[index];} |
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} mat3x3; |
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class RigidBody { |
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public: |
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|
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RigidBody(); |
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virtual ~RigidBody(); |
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void addAtom(VDWAtom* at); |
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void getPos( double theP[3] ); |
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void setPos( double theP[3] ); |
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virtual bool isLinear() {return is_linear;} |
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virtual int linearAxis() {return linear_axis;} |
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double getMass( void ) { return mass; } |
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void setEuler( double phi, double theta, double psi ); |
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void getQ( double the_q[4] ); // get the quanternions |
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void setQ( double the_q[4] ); |
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void getA( double the_A[3][3] ); // get the full rotation matrix |
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void setA( double the_A[3][3] ); |
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void getI( double the_I[3][3] ); |
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void lab2Body( double r[3] ); |
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void body2Lab( double r[3] ); |
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void calcRefCoords( void ); |
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void doEulerToRotMat(double euler[3], double myA[3][3] ); |
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void updateAtoms( void ); |
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void getGrad(double gradient[6] ); |
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void getEulerAngles( double myEuler[3] ); |
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double max(double x, double y); |
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double min(double x, double y); |
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double findMaxExtent( void ); |
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// utility routines |
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void findCOM( void ); |
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vector<VDWAtom*> getAtoms() { return myAtoms;} |
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int getNumAtoms() {return myAtoms.size();} |
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void getAtomPos(double theP[3], int index); |
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void getAtomRefCoor(double pos[3], int index); |
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double getAtomRpar(int index); |
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double getAtomEps(int index); |
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char *getAtomBase(int index); |
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protected: |
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double mass; // the total mass |
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double pos[3]; // the position array (center of mass) |
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double A[3][3]; // the rotation matrix |
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double I[3][3]; // the inertial tensor (body fixed) |
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double sU[3][3]; // the standard unit vectors (body fixed) |
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bool is_linear; |
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int linear_axis; |
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double momIntTol; |
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vector<VDWAtom*> myAtoms; // the vector of atoms |
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vector<vec3> refCoords; |
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vector<mat3x3> refOrients; |
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char rbName[100]; //it will eventually be converted into string |
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}; |
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#endif |
