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<p><font color="#FF0000">N.B. The graph classes command syntax will berevised in the 3.0beta version</font><br> <ul><li><a href="#BTL_Graph">BTL_Graph</a></li></ul><b>Specializations</b><br> <br> <ul><li><a href="#BTL_Graph3">BTL_Graph3</a></li><li><a href="#BTL_Graph4">BTL_Graph4</a></li><li><a href="#BTL_Graph5">BTL_Graph5</a></li><li><a href="#BTL_Graph6">BTL_Graph6</a></li></ul><b>Operations</b><br> <br> <ul><li><tt><a href="#BTL_GraphWithEdgesO0">BTL_GraphWithEdges</a> - - <i>Constructempty undirected graph.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO1">BTL_GraphWithEdges</a> - - <i>Constructnew undirected or directed graph i.e. BTL_GraphWithEdges g1(directed);or BTL_Graph g2(undirected);</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO2">~BTL_GraphWithEdges</a> - - <i>Deletegraph and all vertices and edges in it.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO3">AddVertex</a> - - <i>Add new vertexto graph.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO4">RemoveVertex</a> - - <i>Delete vertexfrom graph. Return false if vertex not found in this graph.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO5">AddEdge</a> - - <i>Insert edge intothis graph. Return endEdge() if input is invalid.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO6">RemoveEdge</a> - - <i>Remove edge fromthis graph. Return false if input is invalid.</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO7">BeginEdgeData</a> - - <i>Return iteratorthat references first edge data item. (There is a const version of thisfunction as well)</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO8">BeginEdgeData</a> -</tt></li><li><tt><a href="#BTL_GraphWithEdgesO9">EndEdgeData</a> - - <i>Return iteratorthat references the position in memory after the last edge data item. (Thereis a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO10">EndEdgeData</a> -</tt></li><li><tt><a href="#BTL_GraphWithEdgesO11">begin_edge</a> - - <i>Return EdgeIteratorthat references first edge in graph. (There is a const version of thisfunction as well)</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO12">begin_edge</a> -</tt></li><li><tt><a href="#BTL_GraphWithEdgesO13">end_edge</a> - - <i>Return EdgeIteratorthat references the position in memory after the last edge in graph.(Thereis a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_GraphWithEdgesO14">end_edge</a> -</tt></li></ul><a href="#Classes"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a><hr><p><a NAME="BTL_Vertex"></a><h2>BTL_Vertex</h2><p><br>This class encapsulates a graph vertex and is designed for use withthe graph class. Each vertex contains a reference to a data object andpointers to other vertices. It is a template class the single templateparameter is a type of dereferencer.<br><b>Authors:</b> W.R.Pitt<br><b>Files:</b> <a href="btl/btl_graph.h">btl_graph.h</a><br><b>Dependencies:</b> <a href="#BTL_II">BTL_II</a>, and <a href="#BTL_II">BTL_IteratorDerefencer</a>,or <a href="#BTL_II">BTL_InDencer</a><p><b>Generalizations</b><font color="#FF0000"></font><p><font color="#FF0000">N.B. The graph classes command syntax will berevised in the 3.0beta version</font><br> <ul><li><a href="#BTL_VertexBase">BTL_VertexBase</a></li></ul><b>Specializations</b><br> <br> <ul><li><a href="#BTL_VertexWithEdges">BTL_VertexWithEdges</a></li></ul><b>Operations</b><br> <br> <ul><li><tt><a href="#BTL_VertexO0">BTL_Vertex</a> - - <i>Construct new empty Vertex</i></tt></li><li><tt><a href="#BTL_VertexO1">BTL_Vertex</a> - - <i>Copy constructor.</i></tt></li><li><tt><a href="#BTL_VertexO2">~BTL_Vertex</a> - - <i>Destructor</i></tt></li><li><tt><a href="#BTL_VertexO3">GetIterator</a> - - <i>Get an iterator thatreferences the data item associated with this vertex. With graphs thatuse STL an vector or deque to store data items this iterator may becomeinvalid after insertions or deletions of vertices. (There is also a constversion of this function.)</i></tt></li><li><tt><a href="#BTL_VertexO4">GetIterator</a> -</tt></li><li><tt><a href="#BTL_VertexO5">Visited</a> - - <i>Read/write access to visitedflag. This can be used in Graph searching routines.</i></tt></li><li><tt><a href="#BTL_VertexO6">begin_vertex</a> - - <i>Return iterator thatreferences first vertex connected to this vertex.(There is a const versionof this function as well)</i></tt></li><li><tt><a href="#BTL_VertexO7">begin_vertex</a> -</tt></li><li><tt><a href="#BTL_VertexO8">end_vertex</a> - - <i>Return iterator thatreferences the position in memory after the last vertex connected to thisvertex.(There is a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_VertexO9">end_vertex</a> -</tt></li><li><tt><a href="#BTL_VertexO10">begin</a> - - <i>Return iterator that referencesfirst vertex connected to this vertex. (There is a const version of thisfunction as well)</i></tt></li><li><tt><a href="#BTL_VertexO11">begin</a> -</tt></li><li><tt><a href="#BTL_VertexO12">end</a> - - <i>Return iterator that referencesthe position in memory after the last vertex connected to this vertex.(Thereis a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_VertexO13">end</a> -</tt></li></ul><a href="#Classes"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a><hr><p><a NAME="BTL_Graph"></a><h2>BTL_Graph</h2><p><br>Graph container with any type of data at vertices of the graph andno data associated with edges. The default behaviour is have undirectededges. This can be changed to directed if specified in the constructor.No self links (edges from one vertex to itself) are allowed.<br><b>Authors:</b> W.R.Pitt<br><b>Files:</b> <a href="btl/btl_graph.h">btl_graph.h</a><br><b>Friends:</b> operator<<<br><b>Dependencies:</b> <a href="#BTL_Vertex">BTL_VertexBase and its subclasses.</a><p><font color="#FF0000">N.B. The graph classes command syntax will berevised in the 3.0beta version</font><br> <p><b>Specializations</b><br> <br> <ul><li><a href="#BTL_GraphWithEdges">BTL_GraphWithEdges</a></li><li><a href="#BTL_Graph1">BTL_Graph1</a></li><li><a href="#BTL_Graph2">BTL_Graph2</a></li></ul><b>Operations</b><br> <br> <ul><li><tt><a href="#BTL_GraphO0">BTL_Graph</a> - - <i>Construct new undirectedgraph</i></tt></li><li><tt><a href="#BTL_GraphO1">BTL_Graph</a> - - <i>Construct new undirectedor directed graph i.e. BTL_Graph g1(directed); or BTL_Graph g2(undirected);</i></tt></li><li><tt><a href="#BTL_GraphO2">~BTL_Graph</a> - - <i>Delete Graph and all thevertices in it</i></tt></li><li><tt><a href="#BTL_GraphO3">GetDirectionality</a> - - <i>Get the edge directionalityof this graph.</i></tt></li><li><tt><a href="#BTL_GraphO4">AddVertex</a> - - <i>Add new vertex to graph.</i></tt></li><li><tt><a href="#BTL_GraphO5">RemoveVertex</a> - - <i>Remove a vertex (andall pointers to it) from the graph. Return false if vertex was not foundin the graph.</i></tt></li><li><tt><a href="#BTL_GraphO6">AddLink</a> - - <i>Add a pointer between twovertices. Return false if either vertex is not in this graph or is linkalready present</i></tt></li><li><tt><a href="#BTL_GraphO7">RemoveLink</a> - - <i>Remove pointer/link betweentwo vertices. Return false if link not there</i></tt></li><li><tt><a href="#BTL_GraphO8">SetAllVisited</a> - - <i>Set the visited fieldof all vertices in this graph.</i></tt></li><li><tt><a href="#BTL_GraphO9">find</a> - - <i>Find a vertex within this Graph.(Thereis a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_GraphO10">find</a> -</tt></li><li><tt><a href="#BTL_GraphO11">begin</a> - - <i>Return iterator that referencesfirst data item.(There is a const version of this function as well)</i></tt></li><li><tt><a href="#BTL_GraphO12">begin</a> -</tt></li><li><tt><a href="#BTL_GraphO13">end</a> - - <i>Return iterator that referencesthe position in memory after the last data item. (There is a const versionof this function as well)</i></tt></li><li><tt><a href="#BTL_GraphO14">end</a> -</tt></li><li><tt><a href="#BTL_GraphO15">begin_vertex</a> - - <i>Return iterator thatreferences the first Vertex. (There is a const version of this functionas well)</i></tt></li><li><tt><a href="#BTL_GraphO16">begin_vertex</a> -</tt></li><li><tt><a href="#BTL_GraphO17">end_vertex</a> - - <i>Return iterator thatreferences the position in memory after the last Vertex. (There is a constversion of this function as well)</i></tt></li><li><tt><a href="#BTL_GraphO18">end_vertex</a> -</tt></li><li><tt><a href="#BTL_GraphO19">size</a> - - <i>Give the number of verticeswithin the Graph</i></tt></li></ul><a href="#Classes"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a><hr><p><a NAME="BTL_DFSIterator"></a><h2>BTL_DFSIterator</h2><p><br>This is a an iterator for iterating over a connected sub-graph indepth first order. It is designed to work with the BTL_Graph and BTL_GraphWithEdgesbut takes that type of graph as its template parameter and could be usedon any graph and vertex type if they have a given set of functions.<br><b>Authors:</b> W.R.Pitt<br><b>Files:</b> <a href="btl/DFSIterator.h">DFSIterator.h</a><br><b>Dependencies:</b> None<p><font color="#FF0000">N.B. The graph classes command syntax will berevised in the 3.0beta version</font><br> <p><b>Operations</b><br> <br> <ul><li><tt><a href="#BTL_DFSIteratorO0">BTL_DFSIterator</a> - - <i>Default constructor.</i></tt></li><li><tt><a href="#BTL_DFSIteratorO1">BTL_DFSIterator</a> - - <i>Construct withiterator. This is essential if operator++ etc. is to be used.</i></tt></li><li><tt><a href="#BTL_DFSIteratorO2">operator++</a> - - <i>Move iterator forwardone in depth first search order.</i></tt></li><li><tt><a href="#BTL_DFSIteratorO3">operator!</a> - - <i>Returns false whencurrent position is one past the end of the last element in the container.</i></tt></li><li><tt><a href="#BTL_DFSIteratorO4">operator++</a> - - <i>Move iterator forwardone in depth first search order.</i></tt></li><li><tt><a href="#BTL_DFSIteratorO5">operator==</a> - - <i>Equality operator</i></tt></li><li><tt><a href="#BTL_DFSIteratorO6">operator*</a> - - <i>Dereference operator</i></tt></li></ul><a href="#Classes"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a><hr><p><a NAME="BTL_ConstDFSIterator"></a><h2>BTL_ConstDFSIterator</h2><p><br>The const version of the BTL_DFSIterator.<br><b>Authors:</b> W.R.Pitt<br><b>Files:</b> <a href="btl/DFSIterator.h">DFSIterator.h</a><br><b>Dependencies:</b> None<p><font color="#FF0000">N.B. The graph classes command syntax will berevised in the 3.0beta version</font><br> <p><b>Operations</b><br> <br> <ul><li><tt><a href="#BTL_ConstDFSIteratorO0">BTL_ConstDFSIterator</a> - - <i>Defaultconstructor.</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO1">BTL_ConstDFSIterator</a> - - <i>Constructwith iterator. This is essential if operator++ etc. is to be used.</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO2">operator++</a> - - <i>Move iteratorforward one in depth first search order.</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO3">operator!</a> - - <i>Returns falsewhen current position is one past the end of the last element in the container.</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO4">operator++</a> - - <i>Move iteratorforward one in depth first search order.</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO5">operator==</a> - - <i>Equality operator</i></tt></li><li><tt><a href="#BTL_ConstDFSIteratorO6">operator*</a> - - <i>Dereferenceoperator</i></tt></li></ul><a href="#Classes"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a><hr><!--END PAGE --><h3><a href="#ATOM_processor"><img SRC="leftb.gif" ALT="back" BORDER=0 ></a> <a href="#Classes"><img SRC="uupb.gif" ALT="up" BORDER=0 ></a>ATOM_processor</h3><ul><a NAME="ATOM_processorO0"></a><li><b><tt>void CloseFile(const char* fileName, ifstream& fileStream);</tt></b></li><br> <p> <br> <br> <br> <br> <p><a NAME="ATOM_processorO1"></a><li><b><tt>NameStore& Alternate()</tt></b></li><br> <p> <br> <br> <br> <br> <p><a NAME="ATOM_processorO2"></a><li><b><tt>ATOM_processor()</tt></b></li><br>Default constructor (does nothing)<p><a NAME="ATOM_processorO3"></a><li><b><tt>~ATOM_processor()</tt></b></li><br>Default destructor (does nothing)<p><a NAME="ATOM_processorO4"></a><li><b><tt>bool empty() const</tt></b></li><br>Returns true if no coordinates have been read<p><a NAME="ATOM_processorO5"></a><li><b><tt>void ReadFile(const char *fileName, const char *chains = " ", constchar alternate = ' ');</tt></b></li><br>Read a PDB format file with the given name, selecting only those chainswhose id letter occurs in a given string and using the alternate set ofcoordinates identified by the user-supplied character. The default readsrecords with any chain id and either no alternate id or the first encounterdalternate id.<p><a NAME="ATOM_processorO6"></a><li><b><tt>IdStore& AtomNo()</tt></b></li><br>Return a reference to the atom number in a STL vector of int.<p><a NAME="ATOM_processorO7"></a><li><b><tt>NameStore& Atom
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