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lammps/lib/atc/MatrixDef.h
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MatrixDef.h
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#ifndef MATRIXDEF_H
#define MATRIXDEF_H
/******************************************************************************
* Common definitions for Matrix and Vector classes
* This header file contains macros and inline functions needed for the matrix
* classes. All error checking should be defined here as a macro so that it is
* neatly disabled when EXTENDED_ERROR_CHECKING is not defined
******************************************************************************/
/******************************************************************************
* Headers and namespaces used by Matrix and Vector classes
******************************************************************************/
#include <iostream>
#include <fstream>
#include <map>
#include <vector>
#include <cstring>
#include <string>
#include <iomanip>
#include <cmath>
#include "StringManip.h"
#include "Utility.h"
using std::cout;
using std::ostream;
using std::fstream;
using std::map;
using std::vector;
using std::string;
using std::scientific;
using std::showbase;
/******************************************************************************
* Typedefs used by Matrix and Vector classes
******************************************************************************/
//* @typedef INDEX
//* @brief indexing type (default: unsigned) for matrix classes
typedef unsigned INDEX;
//* @typedef CLONE_TYPE
//* @brief dimension of matrix to clone
enum CLONE_TYPE { CLONE_ROW=0, CLONE_COL=1, CLONE_DIAG=2 };
//* @struct TRIPLET
//* @brief Triplet output entity
template <typename T>
struct TRIPLET { TRIPLET<T>(int _i=0, int _j=0, T _v=T(0)) : i(_i), j(_j), v(_v) {}
INDEX i, j; T v; };
/******************************************************************************
* Definitions for row/column major storage
******************************************************************************/
#define COL_STORAGE /* <--- comment out this line for row-major storage*/
#ifdef COL_STORAGE
#define DATA(i,j) _data[(i)+_nRows*(j)]
#else
#define ROW_STORAGE
#define DATA(i,j) _data[(i)*_nCols+(j)]
#endif
/******************************************************************************
* error checking macros
* MICK: checks if index (i,j) is in range MATRIX ONLY
* VICK: checks if index (i) is in range VECTOR ONLY
* MICM: checks if index (i,j) is in range, displays message MATRIX ONLY
* VICM: checks if index (i) is in range, displays message VECTOR ONLY
* SQCK: checks if matrix is square, displays message MATRIX ONLY
* SSCK: checks if a has the same size as b VECTOR/MATRIX
* GCK: generic two object check, checks if c is true VECTOR/MATRIX
* GCHK: generic check, checks if c is true ANYTHING
******************************************************************************/
#define MICK(i,j) /**/
#define VICK(i) /**/
#define MICM(i,j,m) /**/
#define VICM(i,m) /**/
#define SQCK(a,m) /**/
#define SSCK(a,b,m) /**/
#define SSCK(a,b,m) /**/
#define GCK(a,b,c,m) /**/
#define GCHK(c,m) /**/
// the following two convert __LINE__ to a string
#define STRING2(x) #x
#define STRING(x) STRING2(x)
// prints file and line number for error messages
#define ERROR(x) __FILE__":"STRING(__LINE__)" "x
/******************************************************************************
* Shortcuts for Vector and Matrix indexing
******************************************************************************/
#define MIDX(i,j) (*this)(i,j)
#define VIDX(i) (*this)[i]
/******************************************************************************
* Shortcuts for Vector and Matrix loops over all elements
******************************************************************************/
#define FORi for(INDEX i=0; i<this->size(); i++)
#define FORij for(INDEX i=0; i<nRows(); i++) for (INDEX j=0; j<nCols(); j++)
/******************************************************************************
* BLAS and LAPACK definitions
******************************************************************************/
#ifdef MKL
#include "mkl.h"
#define dgemv_ dgemv
#define dgemm_ dgemm
#define dgetrf_ dgetrf
#define dgetri_ dgetri
#define dgecon_ dgecon
#define dlange_ dlange
#else
extern "C"
{
extern void dgemv_(char*,int*,int*,double*,const double*,int*,const double*,int *,double*,double*,int*);
extern void dgemm_(char*,char*,int*,int*,int*,double*,const double*,int*,const double*,int*,double*,double*,int*);
extern void dgetrf_(int*,int*,double*,int*,int*,int*);
extern void dgetri_(int*,double*,int*,int*,double*,int*,int*);
extern void dgecon_(char*,int*,double*,int*,double*,double*,double*,int*,int*);
extern double dlange_(char*,int*,int*,const double*,int*,double*);
};
#endif
// forward declarations of matrix and vector classes
template<typename T> class Matrix;
template<typename T> class DenseMatrix;
template<typename T> class SparseMatrix;
template<typename T> class SparseVector;
template<typename T> class DiagonalMatrix;
template<typename T> class Vector;
template<typename T> class DenseVector;
template<typename T> class CloneVector;
//* forward declaration of operations
//@{
template<class T> DenseVector<T> operator*(const Matrix<T> &M, const SparseVector<T> &v);
template<class T> DenseVector<T> operator*(const SparseVector<T> &v, const Matrix<T> &M);
template<class T> SparseVector<T> operator*(const SparseMatrix<T> &M, const SparseVector<T> &v);
template<class T> SparseVector<T> operator*(const SparseVector<T> &v, const SparseMatrix<T> &M);
template<class T> DenseVector<T> operator*(const SparseMatrix<T> &A, const Vector<T>& x);
template<class T> DenseVector<T> operator*(const Vector<T> &A, const SparseMatrix<T>& x);
template<class T> DenseMatrix<T> operator*(const SparseMatrix<T> &A, const Matrix<T>& D);
template<class T> SparseMatrix<T> operator*(const SparseMatrix<T> &A, const DiagonalMatrix<T>& D);
template<class T> SparseMatrix<T> operator*(const SparseMatrix<T> &A, const SparseMatrix<T> &B);
template<class T> T dot(const SparseVector<T> &a, const SparseVector<T> &b);
//@}
template<class T> CloneVector<T> column(Matrix<T> &c, INDEX i) {
return CloneVector<T>(c, CLONE_COL, i);
}
template<class T> CloneVector<T> row(Matrix<T> &c, INDEX i) {
return CloneVector<T>(c, CLONE_ROW, i);
}
template<class T> CloneVector<T> diagonal(Matrix<T> &c) {
return CloneVector<T>(c, CLONE_DIAG);
}
template<class T> const CloneVector<T> column(const Matrix<T> &c, INDEX i) {
return CloneVector<T>(c, CLONE_COL, i);
}
template<class T> const CloneVector<T> row(const Matrix<T> &c, INDEX i) {
return CloneVector<T>(c, CLONE_ROW, i);
}
template<class T> const CloneVector<T> diagonal(const Matrix<T> &c) {
return CloneVector<T>(c, CLONE_DIAG);
}
template<class T> const SparseMatrix<T> *sparse_cast(const Matrix<T> *m);
template<class T> const DiagonalMatrix<T> *diag_cast(const Matrix<T> *m);
template<class T> void copy_sparse_to_matrix(const SparseMatrix<T> *s, Matrix<T> &m);
// double precision shortcuts
typedef Matrix<double> MATRIX; // matrix of double
typedef Vector<double> VECTOR; // vector of double
typedef DenseMatrix<double> DENS_MAT; // dense matrix of double type
typedef CloneVector<double> CLON_VEC; // cloned vector of double type
typedef DenseVector<double> DENS_VEC; // dense vector of double type
typedef DiagonalMatrix<double> DIAG_MAT; // diagonal matrix of double type
typedef SparseMatrix<double> SPAR_MAT; // sparse matrix of double type
typedef SparseVector<double> SPAR_VEC; // sparse matrix of double type
typedef Vector<INDEX> IVECTOR; // general Vector of INDEX type
// forward declaration of error messages
template<typename T> void ierror(const Matrix<T> &a, const char *FILE, int LINE, INDEX i, INDEX j=0);
template<typename T> void ierror(const Matrix<T> &a, INDEX i, INDEX j, const string m);
template<typename T> void merror(const Matrix<T> &a, const Matrix<T> &b, const string m);
inline void gerror(const string m) { cout<<"Error: "<<m<<"\n"; exit(EXIT_FAILURE); }
#endif
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