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rdkit/Code/GraphMol/Substruct/ullmann.hpp
2011-01-13 04:22:56 +00:00

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// morpho/cdl/bgl_expansions/algorithms/ullmann.hpp header file//
// Copyright (c) 2003-2008 Vladimir J. Sykora
// Copyright (c) 2007-2008 Vladimir J. Sykora and NCU Studies Ltd
// Modifications by Greg Landrum, January 2009
//
//*****************************************************************************
// Permission is hereby granted, free of charge, to any person or organization
// obtaining a copy of the software and accompanying documentation covered by
// this license (the "Software") to use, reproduce, display, distribute,
// execute, and transmit the Software, and to prepare derivative works of the
// Software, and to permit third-parties to whom the Software is furnished to
// do so, all subject to the following:
//
// The copyright notices in the Software and this entire statement, including
// the above license grant, this restriction and the following disclaimer,
// must be included in all copies of the Software, in whole or in part, and
// all derivative works of the Software, unless such copies or derivative
// works are solely in the form of machine-executable object code generated by
// a source language processor.
//
// THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
// IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
// FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
// SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
// FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
// ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
// DEALINGS IN THE SOFTWARE.
//*****************************************************************************
//-----------------------------------------------------------------------------
// Algorithm due to JR Ullmann. "An Algorithm for Subgraph
// Isomorphism". Journal of the Association for
// Computing Machinery, Vol 23, No.1, January 1976, pp 31-42.
#ifndef MORPHO_CDL_BGL_EXP_ULLMANN_HPP
#define MORPHO_CDL_BGL_EXP_ULLMANN_HPP
// -------- boost
#include <boost/numeric/ublas/matrix.hpp>
#include <boost/graph/graph_traits.hpp>
// -------- std
#include <utility> // for std::pair<>
#include <algorithm>
namespace boost {
namespace detail {
template <class Graph, class UblasMatrix, class BackInsertionSequence, class EdgeLabeling>
bool forward_checking(const Graph& g1, const Graph& g2,
UblasMatrix& M, size_t count, BackInsertionSequence& F, size_t num_vert_g1,
size_t num_vert_g2, EdgeLabeling& edge_labeling){
typedef std::pair<typename graph_traits<Graph>::edge_descriptor,bool> edge_presence;
typename BackInsertionSequence::iterator fi, fi_end=F.end();
for (size_t k=count+1; k<num_vert_g1; ++k) {
for (size_t l=0; l<num_vert_g2; ++l) {
if(!M(k,l)) continue;
// check mapping:
fi=F.begin();
while(fi!=fi_end) {
bool flag1(0), flag1_1(0), flag2(0), flag2_1(0);
edge_presence ep1=edge(k,fi->first,g1);
if(ep1.second) {
flag1_1=true;
edge_presence ep2=edge(l,fi->second,g2);
if(ep2.second) flag1=edge_labeling(ep1.first,ep2.first);
}
if(flag1_1 && flag1) {
M(k,l)=1;
++fi;
continue;
}
edge_presence ep2=edge(l,fi->second,g2);
if(ep2.second) {
flag2_1=true;
ep1=edge(k,fi->first,g1);
if(ep1.second){
flag2=edge_labeling(ep1.first,ep2.first);
} else {
// ring closed in main structure, not closed in query. This should pass
flag2=true;
}
}
if(flag2_1 && flag2) { //if one edge exists, there must be a mapping
M(k,l)=1;
}
else if ( !flag1_1 && !flag2_1 ) { // or both edges are not present
M(k,l)=1;
}
else M(k,l)=0; // if not, there's no mapping
++fi;
}
}
}
// TODO: change the data structure of the M matrix to sparse matrix. This wouldn't be neccessary
size_t cero_row(0);
for (size_t k=0; k<num_vert_g1; ++k) {
for (size_t l=0; l<num_vert_g2; ++l) {
if(M(k,l)) break;
else ++cero_row;
}
if(cero_row==num_vert_g2) return false; // if there is a cero row
cero_row=0;
}
return true;
}
template <class Graph, class EdgeLabeling, class UblasMatrix, class BackInsertionSequence>
bool backtrack(const Graph& g1, const Graph& g2, size_t count,
const UblasMatrix& M, BackInsertionSequence& F, const size_t num_vert_g1,
const size_t num_vert_g2, EdgeLabeling& edge_labeling){
if(count==num_vert_g1) return true;
for (size_t i=0; i<num_vert_g2; ++i) {
if(M(count,i)) {
F.push_back(std::make_pair(count,i));
UblasMatrix M_prime(M);
for (size_t m=count+1; m<num_vert_g1; ++m) {
M_prime(m,i)=0;
}
if (forward_checking(g1,g2,M_prime,count,F,num_vert_g1,num_vert_g2,edge_labeling)){
if(backtrack(g1,g2,count+1,M_prime,F,num_vert_g1,num_vert_g2,edge_labeling)){
return true;
}
}
F.erase(std::remove(F.begin(),F.end(),std::make_pair(count,i)), F.end());
}
}
return false;
}
template <class Graph, class EdgeLabeling, class UblasMatrix, class DoubleBackInsertionSequence>
void backtrack_all(const Graph& g1, const Graph& g2, size_t count,
const UblasMatrix& M, DoubleBackInsertionSequence& FF, const size_t num_vert_g1,
const size_t num_vert_g2, EdgeLabeling& edge_labeling) {
if(count==num_vert_g1) return;
DoubleBackInsertionSequence holdFF;
holdFF.insert(holdFF.begin(),FF.begin(),FF.end());
FF.clear();
for (size_t i=0; i<num_vert_g2; ++i) {
if(M(count,i)) {
DoubleBackInsertionSequence tFF;
UblasMatrix M_prime(M);
for (size_t m=count+1; m<num_vert_g1; ++m){
M_prime(m,i)=0;
}
if(holdFF.size()){
for(typename DoubleBackInsertionSequence::const_iterator iter=holdFF.begin();
iter!=holdFF.end();++iter){
typename DoubleBackInsertionSequence::value_type F=*iter;
F.push_back(std::make_pair(count,i));
if (forward_checking(g1,g2,M_prime,count,F,num_vert_g1,num_vert_g2,edge_labeling)){
tFF.push_back(F);
}
}
} else {
typename DoubleBackInsertionSequence::value_type F;
F.push_back(std::make_pair(count,i));
if (forward_checking(g1,g2,M_prime,count,F,num_vert_g1,num_vert_g2,edge_labeling)){
tFF.push_back(F);
}
}
backtrack_all(g1,g2,count+1,M_prime,tFF,num_vert_g1,num_vert_g2,edge_labeling);
if(tFF.size()){
for(typename DoubleBackInsertionSequence::const_iterator iter=tFF.begin();
iter!=tFF.end();++iter){
FF.push_back(*iter);
}
}
}
}
}
template < class Graph
, class VertexLabeling // binary predicate
, class UblasMatrix
>
void prepareM(const Graph& g1, const Graph& g2,
VertexLabeling& vertex_labeling,UblasMatrix &M){
size_t rows(num_vertices(g1));
size_t cols(num_vertices(g2));
M.resize(rows,cols);
// initialize the matrix:
for (size_t i=0; i<rows; ++i) {
for (size_t j=0; j<cols; ++j) {
if(out_degree(j,g2)>=out_degree(i,g1) && vertex_labeling(i,j)) {
M(i,j)=1;
}
else M(i,j)=0;
}
}
}
} // namespace detail
// test if g1 is a subgraph of g2. mapped vertices are returned in F
// Mapping : first: g1 vertices, second : g2 vertices
// O( num_vertices(g1)! num_vertices(g1) ^ 3 )
// This function doesnt Work with filtered graphs!
// The size of F doesn't indicate match!
template < class Graph
, class VertexLabeling // binary predicate
, class EdgeLabeling // binary predicate
, class BackInsertionSequence // contains std::pair<vertex_descriptor,vertex_descriptor>
>
bool ullmann(const Graph& g1, const Graph& g2,
VertexLabeling& vertex_labeling, EdgeLabeling& edge_labeling, BackInsertionSequence& F) {
typedef ::boost::numeric::ublas::matrix<int> matrix_t;
size_t rows(num_vertices(g1));
size_t cols(num_vertices(g2));
matrix_t M;
detail::prepareM(g1,g2,vertex_labeling,M);
size_t count(0);
return detail::backtrack(g1,g2,count,M,F,rows,cols,edge_labeling);
}
// test if g1 is a subgraph of g2.
// F returns all mappings of g1 in g2. mapping in separate containers
template < class Graph
, class VertexLabeling // binary predicate
, class EdgeLabeling // binary predicate
, class DoubleBackInsertionSequence // contains a back insertion sequence
>
bool ullmann_all(const Graph& g1, const Graph& g2,
VertexLabeling& vertex_labeling, EdgeLabeling& edge_labeling, DoubleBackInsertionSequence& F) {
typedef ::boost::numeric::ublas::matrix<int> matrix_t;
size_t rows(num_vertices(g1));
size_t cols(num_vertices(g2));
matrix_t M;
detail::prepareM(g1,g2,vertex_labeling,M);
size_t count(0);
detail::backtrack_all(g1,g2,count,M,F,rows,cols,edge_labeling);
return !F.empty();
}
} // namespace boost
#endif // MORPHO_CDL_BGL_EXP_ULLMANN_HPP