LincsSolver.h

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#ifndef LINCSSOLVER_H_
#define LINCSSOLVER_H_
#include "common.h"
typedef struct sparseMatrix sparseMatrix;
typedef struct constraintTuple constraintTuple;
typedef struct atomData atomData;
class LincsSolver
{
  private:
    sparseMatrix* B;                 
    constraintTuple* constraintList; 
    int* globalIndex;      
    int* patchID;          
    int* offset;           
    BigReal* inv_mass;     
    BigReal* ref;          

    int num_atoms;         
    int num_constraints;   
    int maxLoops;          
    BigReal tol;           
 
    int  Map(int);      
    void multiplyR(BigReal* dest, BigReal* src);
    void multiplyC(BigReal* dest, BigReal* src);
    void matMultiply(BigReal* dest, BigReal* src);
    void vecAdd(BigReal* dest, BigReal* src1, BigReal* src2, BigReal a);
    BigReal vecDot(BigReal*, BigReal*);
    void conjugateGradient(BigReal*, BigReal*);
    int  partition(int left, int right);
    void sortAtom(int left, int right);
    void sortConstraints();
    void copy(void*, void*);
    void destroy();
    void buildBMatrix();
    #ifdef DEBUG
    void showDataRead(void*,void*);
    void checkConvergence();
    #endif
  public:
    void setUpSolver(atomData*, constraintTuple*); 
    void solve(); 

    LincsSolver(int loop=10000, BigReal r=1e-12) : B(NULL), constraintList(NULL), globalIndex(NULL),
                    patchID(NULL), offset(NULL), inv_mass(NULL), ref(NULL), num_atoms(0), num_constraints(0), maxLoops(loop), tol(r) {}
    ~LincsSolver()
    {
        destroy();
    }
};
#endif