source: src/LinearAlgebra/vector_ops.cpp@ 24fbf3

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * vector_ops.cpp
 *
 *  Created on: Apr 1, 2010
 *      Author: crueger
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "Helpers/MemDebug.hpp"

#include "LinearAlgebra/Vector.hpp"
#include "LinearAlgebra/Plane.hpp"
#include "Helpers/Log.hpp"
#include "Helpers/Verbose.hpp"
#include "LinearAlgebra/gslmatrix.hpp"
#include "leastsquaremin.hpp"
#include "Helpers/Info.hpp"
#include "Helpers/fast_functions.hpp"
#include "Exceptions/LinearDependenceException.hpp"
#include "Exceptions/SkewException.hpp"

#include <gsl/gsl_linalg.h>
#include <gsl/gsl_matrix.h>
#include <gsl/gsl_permutation.h>
#include <gsl/gsl_vector.h>
#include <gsl/gsl_multimin.h>

/**
 * !@file
 * These files defines several common operation on vectors that should not
 * become part of the main vector class, because they are either to complex
 * or need methods from other subsystems that should not be moved to
 * the LinAlg-Subsystem
 */

/** Creates a new vector as the one with least square distance to a given set of \a vectors.
 * \param *vectors set of vectors
 * \param num number of vectors
 * \return true if success, false if failed due to linear dependency
 */
bool LSQdistance(Vector &res,const Vector **vectors, int num)
{
  int j;

  for (j=0;j<num;j++) {
    Log() << Verbose(1) << j << "th atom's vector: " << vectors[j] << endl;
  }

  int np = 3;
  struct LSQ_params par;

   const gsl_multimin_fminimizer_type *T =
     gsl_multimin_fminimizer_nmsimplex;
   gsl_multimin_fminimizer *s = NULL;
   gsl_vector *ss, *y;
   gsl_multimin_function minex_func;

   size_t iter = 0, i;
   int status;
   double size;

   /* Initial vertex size vector */
   ss = gsl_vector_alloc (np);
   y = gsl_vector_alloc (np);

   /* Set all step sizes to 1 */
   gsl_vector_set_all (ss, 1.0);

   /* Starting point */
   par.vectors = vectors;
   par.num = num;

   for (i=NDIM;i--;)
    gsl_vector_set(y, i, (vectors[0]->at(i) - vectors[1]->at(i))/2.);

   /* Initialize method and iterate */
   minex_func.f = &LSQ;
   minex_func.n = np;
   minex_func.params = (void *)&par;

   s = gsl_multimin_fminimizer_alloc (T, np);
   gsl_multimin_fminimizer_set (s, &minex_func, y, ss);

   do
     {
       iter++;
       status = gsl_multimin_fminimizer_iterate(s);

       if (status)
         break;

       size = gsl_multimin_fminimizer_size (s);
       status = gsl_multimin_test_size (size, 1e-2);

       if (status == GSL_SUCCESS)
         {
           printf ("converged to minimum at\n");
         }

       printf ("%5d ", (int)iter);
       for (i = 0; i < (size_t)np; i++)
         {
           printf ("%10.3e ", gsl_vector_get (s->x, i));
         }
       printf ("f() = %7.3f size = %.3f\n", s->fval, size);
     }
   while (status == GSL_CONTINUE && iter < 100);

  for (i=(size_t)np;i--;)
    res[i] = gsl_vector_get(s->x, i);
   gsl_vector_free(y);
   gsl_vector_free(ss);
   gsl_multimin_fminimizer_free (s);

  return true;
};