SpectrumMismatchRBFKernel.cpp

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/*
 * 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 3 of the License, or
 * (at your option) any later version.
 *
 * Written (W) 1999-2009 Soeren Sonnenburg
 * Written (W) 1999-2008 Gunnar Raetsch
 * Copyright (C) 1999-2009 Fraunhofer Institute FIRST and Max-Planck-Society
 */

#include <vector>

#include "lib/common.h"
#include "lib/io.h"
#include "lib/Signal.h"
#include "lib/Trie.h"
#include "base/Parallel.h"

#include "kernel/SpectrumMismatchRBFKernel.h"
#include "features/Features.h"
#include "features/StringFeatures.h"


#include <vector>
#include <string>

#include <assert.h>

#ifndef WIN32
#include <pthread.h>
#endif

using namespace shogun;

CSpectrumMismatchRBFKernel::CSpectrumMismatchRBFKernel(void)
    :CStringKernel<char>(0)
{
    SG_UNSTABLE("CSpectrumMismatchRBFKernel::"
                "CSpectrumMismatchRBFKernel(void)", "\n");

    alphabet = NULL;
    degree = 0;
    max_mismatch = 0;
    AA_matrix = NULL;
    width = 0.0;

    initialized = false;
    target_letter_0 = 0;
}

CSpectrumMismatchRBFKernel::CSpectrumMismatchRBFKernel (int32_t size,
        float64_t* AA_matrix_, int32_t nr, int32_t nc,
        int32_t degree_, int32_t max_mismatch_, float64_t width_) : CStringKernel<char>(size),
    alphabet(NULL), degree(degree_), max_mismatch(max_mismatch_), width(width_)
{
    lhs=NULL;
    rhs=NULL;

    target_letter_0=-1 ;

    AA_matrix=NULL;
    set_AA_matrix(AA_matrix_, nr, nc);
}

CSpectrumMismatchRBFKernel::CSpectrumMismatchRBFKernel(
                                                       CStringFeatures<char>* l, CStringFeatures<char>* r, int32_t size, float64_t* AA_matrix_, int32_t nr, int32_t nc, int32_t degree_, int32_t max_mismatch_, float64_t width_)
: CStringKernel<char>(size), alphabet(NULL), degree(degree_), max_mismatch(max_mismatch_), width(width_)
{
    target_letter_0=-1 ;

    AA_matrix=NULL;
    set_AA_matrix(AA_matrix_, nr, nc);
    init(l, r);
}

CSpectrumMismatchRBFKernel::~CSpectrumMismatchRBFKernel()
{
    cleanup();
    delete[] AA_matrix ;
}


void CSpectrumMismatchRBFKernel::remove_lhs()
{

    CKernel::remove_lhs();
}

bool CSpectrumMismatchRBFKernel::init(CFeatures* l, CFeatures* r)
{
    int32_t lhs_changed=(lhs!=l);
    int32_t rhs_changed=(rhs!=r);

    CStringKernel<char>::init(l,r);

    SG_DEBUG("lhs_changed: %i\n", lhs_changed);
    SG_DEBUG("rhs_changed: %i\n", rhs_changed);

    CStringFeatures<char>* sf_l=(CStringFeatures<char>*) l;
    CStringFeatures<char>* sf_r=(CStringFeatures<char>*) r;

    SG_UNREF(alphabet);
    alphabet=sf_l->get_alphabet();
    CAlphabet* ralphabet=sf_r->get_alphabet();

    if (!((alphabet->get_alphabet()==DNA) || (alphabet->get_alphabet()==RNA)))
        properties &= ((uint64_t) (-1)) ^ (KP_LINADD | KP_BATCHEVALUATION);

    ASSERT(ralphabet->get_alphabet()==alphabet->get_alphabet());
    SG_UNREF(ralphabet);

    compute_all() ;
    
    return init_normalizer();
}

void CSpectrumMismatchRBFKernel::cleanup()
{

    SG_UNREF(alphabet);
    alphabet=NULL;

    CKernel::cleanup();
}

float64_t CSpectrumMismatchRBFKernel::AA_helper(std::string &path, const char* joint_seq, unsigned int index)
{
    float64_t diff=0.0 ;

    for (unsigned int i=0; i<path.size(); i++)
    {
        if (path[i]!=joint_seq[index+i])
        {
            diff += AA_matrix[ (path[i]-1)*128 + path[i] - 1] ;
            diff -= 2*AA_matrix[ (path[i]-1)*128 + joint_seq[index+i] - 1] ;
            diff += AA_matrix[ (joint_seq[index+i]-1)*128 + joint_seq[index+i] - 1] ;
        }
    }

    return exp( - diff/width) ;
}

/*
float64_t CSpectrumMismatchRBFKernel::compute_helper(const char* joint_seq, 
                                                      std::vector<unsigned int> joint_index, std::vector<unsigned int> joint_mismatch, 
                                                      std::string path, unsigned int d, 
                                                      const int & alen) 
{
    const char* AA = "ACDEFGHIKLMNPQRSTVWY" ;
    const unsigned int num_AA = strlen(AA) ;

    assert(path.size()==d) ;
    assert(joint_mismatch.size()==joint_index.size()) ;
    
    float64_t res = 0.0 ;
    
    for (unsigned int i=0; i<num_AA; i++)
    {
        std::vector<unsigned int> joint_mismatch_ ;
        std::vector<unsigned int> joint_index_ ;

        for (unsigned int j=0; j<joint_index.size(); j++)
        {
            if (joint_seq[joint_index[j]+d] != AA[i])
            {
                if (joint_mismatch[j]+1 <= (unsigned int) max_mismatch)
                {
                    joint_mismatch_.push_back(joint_mismatch[j]+1) ;
                    joint_index_.push_back(joint_index[j]) ;
                }
            }
            else
            {
                joint_mismatch_.push_back(joint_mismatch[j]) ;
                joint_index_.push_back(joint_index[j]) ;
            }
        }
        if (joint_mismatch_.size()>0)
        {
            std::string path_ = path + AA[i] ;

            if (d+1 < (unsigned int) degree)
            {
                res += compute_helper(joint_seq,  joint_index_, joint_mismatch_, path_, d+1, alen) ;
            }
            else
            {
                int anum=0, bnum=0;
                for (unsigned int j=0; j<joint_index_.size(); j++)
                    if (joint_index_[j] < (unsigned int)alen)
                    {
                        if (1)
                        {
                            anum++ ;
                            if (joint_mismatch_[j]==0)
                                anum+=3 ;
                        }
                        else
                        {
                            if (joint_mismatch_[j]!=0)
                                anum += AA_helper(path_, joint_seq, joint_index_[j]) ;
                            else
                                anum++ ;
                        }
                    }
                    else
                    {
                        if (1)
                        {
                            bnum++ ;
                            if (joint_mismatch_[j]==0)
                                bnum+=3 ;
                        }
                        else
                        {
                            if (joint_mismatch_[j]!=0)
                                bnum += AA_helper(path_, joint_seq, joint_index_[j]) ;
                            else
                                bnum++ ;
                        }
                    }
                
                //fprintf(stdout, "%s: %i x %i\n", path_.c_str(), anum, bnum) ;
                
                res+= anum*bnum ;
            }
        }
    }
    return res ;
}
*/

void CSpectrumMismatchRBFKernel::compute_helper_all(const char *joint_seq, 
                                                     std::vector<struct joint_list_struct> &joint_list,
                                                     std::string path, unsigned int d) 
{
    const char* AA = "ACDEFGHIKLMNPQRSTVWY" ;
    const unsigned int num_AA = strlen(AA) ;

    assert(path.size()==d) ;
    
    for (unsigned int i=0; i<num_AA; i++)
    {
        std::vector<struct joint_list_struct> joint_list_ ;
        
        if (d==0)
            fprintf(stderr, "i=%i: ", i) ;
        if (d==0 && target_letter_0!=-1 && (int)i != target_letter_0 )
            continue ;
        
        if (d==1)
        {
            fprintf(stdout, "*") ;
            fflush(stdout) ;
        }
        if (d==2)
        {
            fprintf(stdout, "+") ;
            fflush(stdout) ;
        }

        for (unsigned int j=0; j<joint_list.size(); j++)
        {
            if (joint_seq[joint_list[j].index+d] != AA[i])
            {
                if (joint_list[j].mismatch+1 <= (unsigned int) max_mismatch)
                {
                    struct joint_list_struct list_item ;
                    list_item = joint_list[j] ;
                    list_item.mismatch = joint_list[j].mismatch+1 ;
                    joint_list_.push_back(list_item) ;
                }
            }
            else
                joint_list_.push_back(joint_list[j]) ;
        }

        if (joint_list_.size()>0)
        {
            std::string path_ = path + AA[i] ;

            if (d+1 < (unsigned int) degree)
            {
                compute_helper_all(joint_seq,  joint_list_, path_, d+1) ;
            }
            else
            {
                CArray<float64_t> feats ;
                feats.resize_array(kernel_matrix.get_dim1()) ;
                feats.zero() ;
                
                for (unsigned int j=0; j<joint_list_.size(); j++)
                {
                    if (width==0.0)
                    {
                        feats[joint_list_[j].ex_index]++ ;
                        //if (joint_mismatch_[j]==0)
                        //  feats[joint_ex_index_[j]]+=3 ;
                    }
                    else
                    {
                        if (joint_list_[j].mismatch!=0)
                            feats[joint_list_[j].ex_index] += AA_helper(path_, joint_seq, joint_list_[j].index) ;
                        else
                            feats[joint_list_[j].ex_index] ++ ;
                    }
                }

                std::vector<int> idx ;
                for (int r=0; r<feats.get_array_size(); r++)
                    if (feats[r]!=0.0)
                        idx.push_back(r) ;

                for (unsigned int r=0; r<idx.size(); r++)
                    for (unsigned int s=r; s<idx.size(); s++)
                        if (s==r)
                            kernel_matrix.set_element(feats[idx[r]]*feats[idx[s]] + kernel_matrix.get_element(idx[r],idx[s]), idx[r], idx[s])  ;
                        else
                        {
                            kernel_matrix.set_element(feats[idx[r]]*feats[idx[s]] + kernel_matrix.get_element(idx[r],idx[s]), idx[r], idx[s])  ;
                            kernel_matrix.set_element(feats[idx[r]]*feats[idx[s]] + kernel_matrix.get_element(idx[s],idx[r]), idx[s], idx[r])  ;
                        }
            }
        }
        if (d==0)
            fprintf(stdout, "\n") ;
    }
}

void CSpectrumMismatchRBFKernel::compute_all()
{
    std::string joint_seq ; 
    std::vector<struct joint_list_struct> joint_list ;

    assert(lhs->get_num_vectors()==rhs->get_num_vectors()) ;
    kernel_matrix.resize_array(lhs->get_num_vectors(), lhs->get_num_vectors()) ;
    for (int i=0; i<lhs->get_num_vectors(); i++)
        for (int j=0; j<lhs->get_num_vectors(); j++)
            kernel_matrix.set_element(0, i, j) ;
    
    for (int i=0; i<lhs->get_num_vectors(); i++)
    {
        int32_t alen ;
        bool free_avec ;
        char* avec = ((CStringFeatures<char>*) lhs)->get_feature_vector(i, alen, free_avec);

        for (int apos=0; apos+degree-1<alen; apos++)
        {
            struct joint_list_struct list_item ;
            list_item.ex_index = i ;
            list_item.index = apos+joint_seq.size() ;
            list_item.mismatch = 0 ;
            
            joint_list.push_back(list_item) ;
        }
        joint_seq += std::string(avec, alen) ;
        
        ((CStringFeatures<char>*) lhs)->free_feature_vector(avec, i, free_avec);
    }
    
    compute_helper_all(joint_seq.c_str(), joint_list, "", 0) ;
}


float64_t CSpectrumMismatchRBFKernel::compute(int32_t idx_a, int32_t idx_b)
{
    return kernel_matrix.element(idx_a, idx_b) ;
}
/*
bool CSpectrumMismatchRBFKernel::set_weights(
    float64_t* ws, int32_t d, int32_t len)
{
    if (d==128 && len==128)
    {
        SG_DEBUG("Setting AA_matrix\n") ;
        memcpy(AA_matrix, ws, 128*128*sizeof(float64_t)) ;
        return true ;
    }

    if (d==1 && len==1)
    {
        sigma=ws[0] ;
        SG_DEBUG("Setting sigma to %e\n", sigma) ;
        return true ;
    }

    if (d==2 && len==2)
    {
        target_letter_0=ws[0] ;
        SG_DEBUG("Setting target letter to %c\n", target_letter_0) ;
        return true ;
    }

    if (d!=degree || len<1)
        SG_ERROR("Dimension mismatch (should be de(seq_length | 1) x degree)\n");

    length=len;

    if (length==0)
        length=1;

    int32_t num_weights=degree*(length+max_mismatch);
    delete[] weights;
    weights=new float64_t[num_weights];

    if (weights)
    {
        for (int32_t i=0; i<num_weights; i++) {
            if (ws[i]) // len(ws) might be != num_weights?
                weights[i]=ws[i];
        }
        return true;
    }
    else
        return false;
}
*/

bool CSpectrumMismatchRBFKernel::set_AA_matrix(float64_t* AA_matrix_, int32_t nr, int32_t nc)
{
    if (AA_matrix_)
    {
        if (nr!=128 || nc!=128)
            SG_ERROR("AA_matrix should be of shape 128x128\n");
        delete[] AA_matrix;
        AA_matrix=new float64_t[nc*nr];
        memcpy(AA_matrix, AA_matrix_, nc*nr*sizeof(float64_t)) ;
        SG_DEBUG("Setting AA_matrix\n") ;
        memcpy(AA_matrix, AA_matrix_, 128*128*sizeof(float64_t)) ;
        return true ;
    }

    return false;
}

bool CSpectrumMismatchRBFKernel::set_max_mismatch(int32_t max)
{
    max_mismatch=max;

    if (lhs!=NULL && rhs!=NULL)
        return init(lhs, rhs);
    else
        return true;
}