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/*
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _nrjac_h
#define _nrjac_h
#include "typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
void jacobi(double **a,int n,double d[],double **v,int *nrot);
/*
* real **omega = input matrix a[0..n-1][0..n-1] must be symmetric
* int natoms = number of rows and columns
* real NULL = d[0]..d[n-1] are the eigenvalues of a[][]
* real **v = v[0..n-1][0..n-1] the eigenvectors:
* v[i][j] is component i of vector j
* int *irot = number of jacobi rotations
*/
int m_inv_gen(real **m,int n,real **minv);
/* Produces minv, a generalized inverse of m.
* Inversion is done via diagonalization,
* eigenvalues smaller than 1e-6 times the average diagonal element
* are assumed to be zero.
* For zero eigenvalues 1/eigenvalue is set to zero for the inverse matrix.
* Returns the number of zero eigenvalues.
*/
#ifdef __cplusplus
}
#endif
#endif
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