src/openbabel/obconversion.cpp

/**********************************************************************
obconversion.cpp -  Declaration of OBFormat and OBConversion

Copyright (C) 2004 by Chris Morley
Some portions Copyright (C) 2005 by Geoffrey Hutchison

This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>

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 version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/
// Definition of OBConversion routines

#ifdef _WIN32
        #pragma warning (disable : 4786)

        //using 'this' in base class initializer
        #pragma warning (disable : 4355)

        #ifdef GUI
                #undef DATADIR
                #include "stdafx.h" //(includes<windows.h>
        #endif
#endif

#include <iostream>
#include <fstream>
#include <sstream>
#include <string>
#include <map>
//#include <dlfcn.h>

#include "obconversion.hpp"

#ifdef HAVE_LIBZ
#include "zipstream.hpp"
#endif

#if !HAVE_STRNCASECMP
extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
#endif

#ifndef BUFF_SIZE
#define BUFF_SIZE 32768
#endif

using namespace std;
namespace OpenBabel {

const char* OBFormat::TargetClassDescription()
{
        //Provides class of default format unless overridden
        if(OBConversion::GetDefaultFormat())
                return OBConversion::GetDefaultFormat()->TargetClassDescription();
        else
                return "";
};
const type_info& OBFormat::GetType()
{
        //Provides info on class of default format unless overridden
        if(OBConversion::GetDefaultFormat())
                return OBConversion::GetDefaultFormat()->GetType();
        else
                return typeid(this); //rubbish return if DefaultFormat not set
};

//***************************************************

/** @class OBConversion
OBConversion maintains a list of the available formats, 
provides information on them, and controls the conversion process.

A conversion is carried out by the calling routine, usually in a
user interface or an application program, making an instance of
OBConversion. It is loaded with the in and out formats, any options
and (usually) the default streams for input and output. Then either
the Convert() function is called, which allows a single input file
to be converted, or the extended functionality of FullConvert()
is used. This allows multiple input and output files, allowing:
 - aggregation      - the contents of many input files converted 
                     and sent to one output file;
 - splitting        - the molecules from one input file sent to 
                     separate output files;
 - batch conversion - each input file converted to an output file.

These procedures constitute the "Convert" interface. OBConversion
and the user interface or application program do not need to be
aware of any other part of OpenBabel - mol.h is not \#included. This
allows any chemical object derived from OBBase to be converted;
the type of object is decided by the input format class.
However,currently, almost all the conversions are for molecules of
class OBMol.
///
OBConversion can also be used with an "API" interface
called from programs which manipulate chemical objects. Input/output is
done with the Read() and Write() functions which work with any
chemical object, but need to have its type specified. (The 
ReadMolecule() and WriteMolecule() functions of the format classes
can also be used directly.)


Example code using OBConversion

<b>To read in a molecule, manipulate it and write it out.</b>

Set up an istream and an ostream, to and from files or elsewhere.
(cin and cout are used in the example). Specify the file formats.

@code
        OBConversion conv(&cin,&cout);
        if(conv.SetInAndOutFormats("SMI","MOL"))
        {       
                OBMol mol;
                if(conv.Read(&mol))
                ...manipulate molecule 
                
                conv->Write(&mol);
        }
@endcode
        
A two stage construction is used to allow error handling
if the format ID is not recognized. This is necessary now that the
formats are dynamic and errors are not caught at compile time.
OBConversion::Read() is a templated function so that objects derived
from OBBase can also be handled, in addition to OBMol, if the format
routines are written appropriately.

<b>To make a molecule from a SMILES string.</b>
@code
        std::string SmilesString;
        OBMol mol;
        stringstream ss(SmilesString)
        OBConversion conv(&ss);
        if(conv.SetInFormat("smi") && conv.Read(&mol))
                ...
@endcode

<b>To do a file conversion without manipulating the molecule.</b>

@code
        #include "obconversion.h" //mol.h is not needed
        ...set up an istream is and an ostream os 
        OBConversion conv(&is,&os);
        if(conv.SetInAndOutFormats("SMI","MOL"))
        {
                conv.SetOptions("h"); //Optional; (h adds expicit hydrogens)
                conv.Convert();
        }
@endcode

<b>To add automatic format conversion to an existing program.</b>

The existing program inputs from the file identified by the 
const char* filename into the istream is. The file is assumed to have
a format ORIG, but otherformats, identified by their file extensions,
can now be used.

@code
        ifstream ifs(filename); //Original code

        OBConversion conv;
        OBFormat* inFormat = conv.FormatFromExt(filename);
        OBFormat* outFormat = conv.GetFormat("ORIG");
        istream* pIn = &ifs; 
        stringstream newstream;
        if(inFormat && outFormat)
        {
                conv.SetInAndOutFormats(inFormat,outFormat);
                conv.Convert(pIn,&newstream);
                pIn=&newstream;
        }
        //else error; new features not available; fallback to original functionality 

        ...Carry on with original code using pIn
@endcode

        In Windows a degree of independence from OpenBabel can be achieved using DLLs.
  This code would be linked with obconv.lib.
        At runtime the following DLLs would be in the executable directory:
        obconv.dll, obdll.dll, one or more *.obf format files.
*/
    
  int OBConversion::FormatFilesLoaded = 0;

OBFormat* OBConversion::pDefaultFormat=NULL;

OBConversion::OBConversion(istream* is, ostream* os) : 
        pInFormat(NULL),pOutFormat(NULL), Index(0), StartNumber(1),
        EndNumber(0), Count(-1), m_IsLast(true), MoreFilesToCome(false),
        OneObjectOnly(false), pOb1(NULL), pAuxConv(NULL)
{
        pInStream=is;
        pOutStream=os;
        if (FormatFilesLoaded == 0)
                FormatFilesLoaded = LoadFormatFiles();
        
        //These options take a parameter
        RegisterOptionParam("f", NULL, 1,GENOPTIONS);
        RegisterOptionParam("l", NULL, 1,GENOPTIONS);
}

///This static function returns a reference to the FormatsMap
///which, because it is a static local variable is constructed only once.
///This fiddle is to avoid the "static initialization order fiasco"
///See Marshall Cline's C++ FAQ Lite document, www.parashift.com/c++-faq-lite/". 
FMapType& OBConversion::FormatsMap()
{
        static FMapType* fm = new FMapType;
        return *fm;
}

///This static function returns a reference to the FormatsMIMEMap
///which, because it is a static local variable is constructed only once.
///This fiddle is to avoid the "static initialization order fiasco"
///See Marshall Cline's C++ FAQ Lite document, www.parashift.com/c++-faq-lite/". 
FMapType& OBConversion::FormatsMIMEMap()
{
        static FMapType* fm = new FMapType;
        return *fm;
}

/////////////////////////////////////////////////
OBConversion::OBConversion(const OBConversion& o)
{
        Index          = o.Index;
        Count          = o.Count;
        StartNumber    = o.StartNumber;
        EndNumber      = o.EndNumber;
        pInFormat      = o.pInFormat;
        pInStream      = o.pInStream;
        pOutFormat     = o.pOutFormat;
        pOutStream     = o.pOutStream;
        OptionsArray[0]= o.OptionsArray[0];
        OptionsArray[1]= o.OptionsArray[1];
        OptionsArray[2]= o.OptionsArray[2];
        InFilename     = o.InFilename;
        rInpos         = o.rInpos;
        wInpos         = o.wInpos;
        rInlen         = o.rInlen;
        wInlen         = o.wInlen;
        m_IsLast       = o.m_IsLast;
        MoreFilesToCome= o.MoreFilesToCome;
        OneObjectOnly  = o.OneObjectOnly;
        pOb1           = o.pOb1;
        ReadyToInput   = o.ReadyToInput;
        
        pAuxConv       = NULL;
}
////////////////////////////////////////////////

OBConversion::~OBConversion() 
{
        if(pAuxConv!=this)
                delete pAuxConv;
}
//////////////////////////////////////////////////////

/// Class information on formats is collected by making an instance of the class
/// derived from OBFormat(only one is usually required). RegisterFormat() is called 
/// from its constructor. 
///
/// If the compiled format is stored separately, like in a DLL or shared library,
/// the initialization code makes an instance of the imported OBFormat class.
int OBConversion::RegisterFormat(const char* ID, OBFormat* pFormat, const char* MIME)
{
        FormatsMap()[ID] = pFormat;
        if (MIME)
          FormatsMIMEMap()[MIME] = pFormat;
        if(pFormat->Flags() & DEFAULTFORMAT)
                pDefaultFormat=pFormat;
        return FormatsMap().size();
}

//////////////////////////////////////////////////////
int OBConversion::LoadFormatFiles()
{
/*      
        int count=0;
        //      if(FormatFilesLoaded) return 0;
        //      FormatFilesLoaded=true; //so will load files only once
#ifdef USING_DYNAMIC_LIBS
        //Depending on availablilty, look successively in 
        //FORMATFILE_DIR, executable directory,or current directory
        string TargetDir;
        #ifdef FORMATFILE_DIR
                TargetDir="FORMATFILE_DIR";
        #endif

        DLHandler::getConvDirectory(TargetDir);
        
        vector<string> files;
        if(!DLHandler::findFiles(files,DLHandler::getFormatFilePattern(),TargetDir)) return 0;

        vector<string>::iterator itr;
        for(itr=files.begin();itr!=files.end();itr++)
        {
                if(DLHandler::openLib(*itr))
                        count++;
                else
                        cerr << *itr << " did not load properly" << endl;
        }
#else
        count = 1; //avoid calling this function several times
#endif //USING_DYNAMIC_LIBS
*/
        int count = 1;
        return count;
}

/**
  *Returns the ID + the first line of the description in str 
  *and a pointer to the format in pFormat.
  *If called with str==NULL the first format is returned;
  *subsequent formats are returned by calling with str!=NULL and the previous value of itr
  *returns false, and str and pFormat NULL, when there are no more formats.
  *Use like:
  *@code
  *     const char* str=NULL;
  *     Formatpos pos;
  *     while(OBConversion::GetNextFormat(pos,str,pFormat))
  *     {
  *             use str and pFormat
  *     }
  *@endcode
  */
bool OBConversion::GetNextFormat(Formatpos& itr, const char*& str,OBFormat*& pFormat)
{

        pFormat = NULL;
        if(str==NULL) 
                itr = FormatsMap().begin();
        else
                itr++;
        if(itr == FormatsMap().end())
        {
                str=NULL; pFormat=NULL;
                return false;
        }
        static string s;
        s =itr->first;
        pFormat = itr->second;
        if(pFormat)
        {
                string description(pFormat->Description());
                s += " -- ";
                s += description.substr(0,description.find('\n'));
        }

        if(pFormat->Flags() & NOTWRITABLE) s+=" [Read-only]";
        if(pFormat->Flags() & NOTREADABLE) s+=" [Write-only]";

        str = s.c_str();
        return true;
}

//////////////////////////////////////////////////////
/// Sets the formats from their ids, e g CML.
/// If inID is NULL, the input format is left unchanged. Similarly for outID
/// Returns true if both formats have been successfully set at sometime
bool OBConversion::SetInAndOutFormats(const char* inID, const char* outID)
{
        return SetInFormat(inID) && SetOutFormat(outID);
}
//////////////////////////////////////////////////////

bool OBConversion::SetInAndOutFormats(OBFormat* pIn, OBFormat* pOut)
{
        return SetInFormat(pIn) && SetOutFormat(pOut);
}
//////////////////////////////////////////////////////
bool OBConversion::SetInFormat(OBFormat* pIn)
{
        if(pIn==NULL)
                return true;
        pInFormat=pIn;
        return !(pInFormat->Flags() & NOTREADABLE);
}
//////////////////////////////////////////////////////
bool OBConversion::SetOutFormat(OBFormat* pOut)
{
        pOutFormat=pOut;
        return !(pOutFormat->Flags() & NOTWRITABLE);
}
//////////////////////////////////////////////////////
bool OBConversion::SetInFormat(const char* inID)
{
        if(inID)
                pInFormat = FindFormat(inID);
        return pInFormat && !(pInFormat->Flags() & NOTREADABLE);
}
//////////////////////////////////////////////////////

bool OBConversion::SetOutFormat(const char* outID)
{
  if(outID)
                pOutFormat= FindFormat(outID);
        return pOutFormat && !(pOutFormat->Flags() & NOTWRITABLE);
}

//////////////////////////////////////////////////////
int OBConversion::Convert(istream* is, ostream* os) 
{
        if(is) pInStream=is;
        if(os) pOutStream=os;
        ostream* pOrigOutStream = pOutStream;

#ifdef HAVE_LIBZ
        zlib_stream::zip_istream zIn(*pInStream);
        if(zIn.is_gzip())
          pInStream = &zIn;

        zlib_stream::zip_ostream zOut(*pOutStream);
        if(IsOption("z",GENOPTIONS))
        {
          // make sure to output the header
          zOut.make_gzip();
          pOutStream = &zOut;
        }
#endif

        int count = Convert();
        pOutStream = pOrigOutStream;
        return count;

}

////////////////////////////////////////////////////
/// Actions the "convert" interface.
///     Calls the OBFormat class's ReadMolecule() which 
///      - makes a new chemical object of its chosen type (e.g. OBMol)
///      - reads an object from the input file
///      - subjects the chemical object to 'transformations' as specified by the Options
///      - calls AddChemObject to add it to a buffer. The previous object is first output 
///        via the output Format's WriteMolecule(). During the output process calling
/// IsFirst() and GetIndex() (the number of objects including the current one already output.
/// allows more control, for instance writing \<cml\> and \</cml\> tags for multiple molecule outputs only. 
///
///     AddChemObject does not save the object passed to it if it is NULL (as a result of a DoTransformation())
///     or if the number of the object is outside the range defined by
///     StartNumber and EndNumber.This means the start and end counts apply to all chemical objects 
///     found whether or not they       are output.
///     
///     If ReadMolecule returns false the input conversion loop is exited. 
///
int OBConversion::Convert() 
{
        if(pInStream==NULL || pOutStream==NULL)
        {
                cerr << "input or output stream not set" << endl;
                return 0;
        }

        if(!pInFormat) return 0;
        Count=0;//number objects processed

        if(!SetStartAndEnd())
                return 0;

        ReadyToInput=true;
        m_IsLast=false;
        pOb1=NULL;
        wInlen=0;

        //Input loop
        while(ReadyToInput && pInStream->peek() != EOF && pInStream->good())
        {
                if(pInStream==&cin)
                {
                        if(pInStream->peek()=='\n')
                                break;
                }
                else
                        rInpos = pInStream->tellg();
                
                bool ret=false;
                try
                {
                        ret = pInFormat->ReadChemObject(this);
                }               
                catch(...)
                {
                        if(!IsOption("e", GENOPTIONS) && !OneObjectOnly)
                                throw;
                }

                if(!ret)
                {
                        //error or termination request: terminate unless
                        // -e option requested and sucessfully can skip past current object
                        if(!IsOption("e", GENOPTIONS) || pInFormat->SkipObjects(0,this)!=1) 
                                break;
                }
                if(OneObjectOnly)
                        break;
                // Objects supplied to AddChemObject() which may output them after a delay
                //ReadyToInput may be made false in AddChemObject()
                // by WriteMolecule() returning false  or by Count==EndNumber           
        }
        
        //Output last object
        if(!MoreFilesToCome)
                m_IsLast=true;

        if(pOutFormat)
                if(!pOutFormat->WriteChemObject(this))
                        Index--;
        
        //Put AddChemObject() into non-queue mode
        Count= -1; 
        EndNumber=StartNumber=0; pOb1=NULL;//leave tidy
        MoreFilesToCome=false;
        OneObjectOnly=false;

        return Index; //The number actually output
}
//////////////////////////////////////////////////////
bool OBConversion::SetStartAndEnd()
{
        int TempStartNumber=0;
        const char* p = IsOption("f",GENOPTIONS);
        if(p)
        {
                StartNumber=atoi(p);
                if(StartNumber>1)
                {
                        TempStartNumber=StartNumber;
                        //Try to skip objects now
                        int ret = pInFormat->SkipObjects(StartNumber-1,this);
                        if(ret==-1) //error
                                return false; 
                        if(ret==1) //success:objects skipped
                        {
                                Count = StartNumber-1;
                                StartNumber=0;
                        }
                }
        }

        p = IsOption("l",GENOPTIONS);
        if(p)
        {
                EndNumber=atoi(p);
                if(TempStartNumber && EndNumber<TempStartNumber)
                        EndNumber=TempStartNumber;
        }

        return true;
}

//////////////////////////////////////////////////////
/// Retrieves an object stored by AddChemObject() during output
OBBase* OBConversion::GetChemObject()
{
        Index++;
        return pOb1;
}

//////////////////////////////////////////////////////
///     Called by ReadMolecule() to deliver an object it has read from an input stream.
/// Used in two modes: 
///  - When Count is negative it is left negative and the routine is just a store
///    for an OBBase object.  The negative value returned tells the calling
///    routine that no more objects are required.
///  - When count is >=0, probably set by Convert(), it acts as a queue of 2:
///    writing the currently stored value before accepting the supplied one. This delay
///    allows output routines to respond differently when the written object is the last.
///    Count is incremented with each call, even if pOb=NULL. 
///    Objects are not added to the queue if the count is outside the range  
///    StartNumber to EndNumber. There is no upper limit if EndNumber is zero. 
///    The return value is the number of objects, including this one, which have been
///    input (but not necessarily output).
int OBConversion::AddChemObject(OBBase* pOb)
{
        if(Count<0) 
        {
                pOb1=pOb;
                return Count;
        }
        Count++;
        if(Count>=(int)StartNumber)//keeps reading objects but does nothing with them
        {       
                if(Count==(int)EndNumber)
                        ReadyToInput=false; //stops any more objects being read

                rInlen = pInStream->tellg() - rInpos;

                if(pOb)
                {
                        if(pOb1 && pOutFormat) //see if there is an object ready to be output
                        {
                                //Output object
                                if (!pOutFormat->WriteChemObject(this))  
                                {
                                        //faultly write, so finish
                                        --Index;
                                        ReadyToInput=false;
                                        return Count;
                                }
                        }
                        pOb1=pOb;
                        wInpos = rInpos; //Save the position in the input file to be accessed when writing it
                        wInlen = rInlen;
                }
        }
        return Count;
}
//////////////////////////////////////////////////////
int OBConversion::GetOutputIndex() const
{
        //The number of objects actually written already from this instance of OBConversion
        return Index;
}
void OBConversion::SetOutputIndex(int indx)
{
        Index=indx;
}
//////////////////////////////////////////////////////
OBFormat* OBConversion::FindFormat(const char* ID)
{
        //Case insensitive
        if(FormatsMap().find(ID) == FormatsMap().end())
                return NULL;
  else
                return FormatsMap()[ID];
}

//////////////////////////////////////////////////
const char* OBConversion::GetTitle() const
{
        return(InFilename.c_str());
}

void OBConversion::SetMoreFilesToCome()
{
        MoreFilesToCome=true;
}

void OBConversion::SetOneObjectOnly()
{
        OneObjectOnly=true;
        m_IsLast=true;
}       

/////////////////////////////////////////////////////////
OBFormat* OBConversion::FormatFromExt(const char* filename)
{
  string file = filename;
  size_t extPos = file.rfind(".");

  if(extPos!=string::npos)
        {
      // only do this if we actually can read .gz files
#ifdef HAVE_LIBZ
                if (file.substr(extPos,3) == ".gz")
                {
                        file.erase(extPos);
                        extPos = file.rfind(".");
                        if (extPos!=string::npos)
                                return FindFormat( (file.substr(extPos + 1, file.size())).c_str() );
                }
                else
#endif
                return FindFormat( (file.substr(extPos + 1, file.size())).c_str() );
        }
  return NULL; //if no extension                
}

OBFormat* OBConversion::FormatFromMIME(const char* MIME)
{
  if(FormatsMIMEMap().find(MIME) == FormatsMIMEMap().end())
    return NULL;
  else
    return FormatsMIMEMap()[MIME];
}

bool    OBConversion::Read(OBBase* pOb, std::istream* pin)
{
        if(pin)
                pInStream=pin;
        if(!pInFormat) return false;

#ifdef HAVE_LIBZ
        zlib_stream::zip_istream zIn(*pInStream);
        if(zIn.is_gzip())
                pInStream = &zIn;
#endif

        return pInFormat->ReadMolecule(pOb, this);
}
//////////////////////////////////////////////////
/// Writes the object pOb but does not delete it afterwards.
/// The output stream is lastingly changed if pout is not NULL
/// Returns true if successful.
bool OBConversion::Write(OBBase* pOb, ostream* pos)
{
        if(pos)
                pOutStream=pos;
        if(!pOutFormat) return false;

        ostream* pOrigOutStream = pOutStream;
#ifdef HAVE_LIBZ
        zlib_stream::zip_ostream zOut(*pOutStream);
        if(IsOption("z",GENOPTIONS))
        {
          // make sure to output the header
          zOut.make_gzip();
          pOutStream = &zOut;
        }
#endif

        bool ret = pOutFormat->WriteMolecule(pOb,this);
        pOutStream = pOrigOutStream;
        return ret;
}

//////////////////////////////////////////////////
/// Writes the object pOb but does not delete it afterwards.
/// The output stream not changed (since we cannot write to this string later)
/// Returns true if successful.
std::string OBConversion::WriteString(OBBase* pOb)
{
  ostream *oldStream = pOutStream; // save old output
  stringstream newStream;

  if(pOutFormat)
    {
      Write(pOb, &newStream);
    }
  pOutStream = oldStream;

  return newStream.str();
}

//////////////////////////////////////////////////
/// Writes the object pOb but does not delete it afterwards.
/// The output stream is lastingly changed to point to the file
/// Returns true if successful.
bool OBConversion::WriteFile(OBBase* pOb, string filePath)
{
        if(!pOutFormat) return false;

        ofstream ofs;
        ios_base::openmode omode = 
                pOutFormat->Flags() & WRITEBINARY ? ios_base::out|ios_base::binary : ios_base::out;

        ofs.open(filePath.c_str(),omode);
        if(!ofs)
          {
            cerr << "Cannot write to " << filePath <<endl;
            return false;
          }

        return Write(pOb, &ofs);
}

////////////////////////////////////////////
bool    OBConversion::ReadString(OBBase* pOb, std::string input)
{
  stringstream pin(input);
  return Read(pOb,&pin);
}


////////////////////////////////////////////
bool    OBConversion::ReadFile(OBBase* pOb, std::string filePath)
{
  if(!pInFormat) return false;

  ifstream ifs;
  ios_base::openmode imode = 
    pOutFormat->Flags() & READBINARY ? ios_base::in|ios_base::binary : ios_base::in;

  ifs.open(filePath.c_str(),imode);
  if(!ifs)
    {
      cerr << "Cannot read from " << filePath << endl;
      return false;
    }

  return Read(pOb,&ifs);
}


////////////////////////////////////////////
const char* OBConversion::Description()
{
return "Conversion options\n \
 -f <#> Start import at molecule # specified\n \
 -l <#> End import at molecule # specified\n \
 -t All input files describe a single molecule\n \
 -e Continue with next object after error, if possible\n \
 -z Compress the output with gzip\n";
}

////////////////////////////////////////////
bool OBConversion::IsLast()
{
        return m_IsLast;
}
////////////////////////////////////////////
bool OBConversion::IsFirstInput()
{
        return (Count==0);
}

/////////////////////////////////////////////////
string OBConversion::BatchFileName(string& BaseName, string& InFile)
{
        //Replaces * in BaseName by InFile without extension and path
        string ofname(BaseName);
        int pos = ofname.find('*');
        if(pos>=0)
        {
                //Replace * by input filename
                int posdot=(InFile).rfind('.');
                if(posdot==-1) posdot=(InFile).size();
                int posname=(InFile).find_last_of("\\/");
                ofname.replace(pos,1, (InFile), posname+1, posdot-posname-1);
        }
        return ofname;  
}

////////////////////////////////////////////////
string OBConversion::IncrementedFileName(string& BaseName, const int Count)
{
        //Replaces * in BaseName by Count
        string ofname(BaseName);
        int pos = ofname.find('*');
        if(pos>=0)
        {
                char num[33];
                snprintf(num, 33, "%d", Count);
                ofname.replace(pos,1, num);
        }
        return ofname;          
}
////////////////////////////////////////////////////

/**
Makes input and output streams, and carries out normal,
batch, aggregation, and splitting conversion.

Normal
Done if FileList contains a single file name and OutputFileName
does not contain a *.

Aggregation
Done if FileList has more than one file name and OutputFileName does
not contain * . All the chemical objects are converted and sent
to the single output file.
 
Splitting
Done if FileList contains a single file name and OutputFileName
contains a * . Each chemical object in the input file converted
and sent to a separate file whose name is OutputFileName with the
* replaced by 1, 2, 3, etc.
For example, if OutputFileName is NEW*.smi then the output files are
NEW1.smi, NEW2.smi, etc.

Batch Conversion
Done if FileList has more than one file name and contains a * .
Each input file is converted to an output file whose name is
OutputFileName with the * replaced by the inputfile name without its
path and extension.
So if the input files were inpath/First.cml, inpath/Second.cml
and OutputFileName was NEW*.mol, the output files would be
NEWFirst.mol, NEWSecond.mol.

If FileList is empty, the input stream that has already been set
(usually in the constructor) is used. If OutputFileName is empty,
the output stream already set is used.

On exit, OutputFileList contains the names of the output files.

Returns the number of Chemical objects converted.
*/
int OBConversion::FullConvert(std::vector<std::string>& FileList, std::string& OutputFileName,
                              std::vector<std::string>& OutputFileList)
{
        
        istream* pInStream;
        ostream* pOutStream=NULL;
        ifstream is;
        ofstream os;
        bool HasMultipleOutputFiles=false;
        int Count=0;
        bool CommonInFormat = pInFormat ? true:false; //whether set in calling routine
        ios_base::openmode omode = 
                pOutFormat->Flags() & WRITEBINARY ? ios_base::out|ios_base::binary : ios_base::out;
        try
        {
                ofstream ofs;

                //OUTPUT
                if(OutputFileName.empty())
                        pOutStream = NULL; //use existing stream
                else
                {
                        if(OutputFileName.find_first_of('*')!=string::npos) HasMultipleOutputFiles = true;
                        if(!HasMultipleOutputFiles)
                        {
                                os.open(OutputFileName.c_str(),omode);
                                if(!os)
                                {
                                        cerr << "Cannot write to " << OutputFileName <<endl;
                                        return 0;
                                }
                                OutputFileList.push_back(OutputFileName);
                                pOutStream=&os;
                        }
                }

                if(IsOption("t",GENOPTIONS))
                {
                        //Concatenate input file option (multiple files, single molecule)
                        if(HasMultipleOutputFiles)
                        {
                                cerr << "Cannot have multiple output files and also concatenate input files (-t option)" <<endl;
                                return 0;
                        }

                        stringstream allinput;
                        vector<string>::iterator itr;
                        for(itr=FileList.begin();itr!=FileList.end();itr++)
                        {
                                ifstream ifs((*itr).c_str());
                                if(!ifs)
                                {
                                        cerr << "Cannot open " << *itr <<endl;
                                        continue;
                                }
                                allinput << ifs.rdbuf(); //Copy all file contents
                                ifs.close();
                        }
                        Count = Convert(&allinput,pOutStream);
                        return Count;
                }

                //INPUT
                if(FileList.empty())
                        pInStream = NULL;
                else
                {
                        if(FileList.size()>1)
                        {
                                //multiple input files
                                vector<string>::iterator itr, tempitr;
                                tempitr = FileList.end();
                                tempitr--;
                                for(itr=FileList.begin();itr!=FileList.end();itr++)
                                {
                                        InFilename = *itr;
                                        ifstream ifs;
                                        if(!OpenAndSetFormat(CommonInFormat, &ifs))
                                                continue;

                                        if(HasMultipleOutputFiles)
                                        {
                                                //Batch conversion
                                                string batchfile = BatchFileName(OutputFileName,*itr);
                                                if(ofs.is_open()) ofs.close();
                                                ofs.open(batchfile.c_str(), omode);
                                                if(!ofs) 
                                                {
                                                        cerr << "Cannot open " << batchfile << endl;
                                                        return Count;
                                                }
                                                OutputFileList.push_back(batchfile);
                                                SetOutputIndex(0); //reset for new file
                                                Count += Convert(&ifs,&ofs);                                    
                                        }
                                        else
                                        {
                                                //Aggregation
                                                if(itr!=tempitr) SetMoreFilesToCome();
                                                Count = Convert(&ifs,pOutStream);                                       
                                        }
                                }
                                return Count;
                        }
                        else
                        {                       
                                //Single input file
                                InFilename = FileList[0];
                                if(!OpenAndSetFormat(CommonInFormat, &is))
                                                return 0;
                                pInStream=&is;

                                if(HasMultipleOutputFiles)
                                {
                                        //Splitting
                                        //Output is put in a temporary stream and written to a file
                                        //with an augmenting name only when it contains a valid object. 
                                        int Indx=1;
                                        for(;;)
                                        {
                                                stringstream ss;
                                                SetOutputIndex(0); //reset for new file
                                                SetOneObjectOnly();

                                                int ThisFileCount = Convert(pInStream,&ss);
                                                if(ThisFileCount==0) break;
                                                Count+=ThisFileCount;

                                                if(ofs.is_open()) ofs.close();
                                                string incrfile = IncrementedFileName(OutputFileName,Indx++);
                                                ofs.open(incrfile.c_str(), omode);
                                                if(!ofs)
                                                {
                                                        cerr << "Cannot write to " << incrfile << endl;
                                                        return Count;
                                                }
                                                OutputFileList.push_back(incrfile);
                                                ofs << ss.rdbuf();
                                                ofs.close();
                                                ss.clear();
                                        }
                                        return Count;
                                }
                        }
                }

                //Single input and output files
                Count = Convert(pInStream,pOutStream);
                return Count;
        }
        catch(...)
        {
                cerr << "Conversion failed with an exception. Count=" << Count <<endl;
                return Count;
        }
}

bool OBConversion::OpenAndSetFormat(bool SetFormat, ifstream* is)
{
        //Opens file using InFilename and sets pInFormat if requested
        if(!SetFormat)
        {
                pInFormat = FormatFromExt(InFilename.c_str());
                if(pInFormat==NULL)
                {
                        string::size_type pos = InFilename.rfind('.');
                        string ext;
                        if(pos!=string::npos)
                                ext = InFilename.substr(pos);
                        cerr << "Cannot read input format \"" << ext << '\"' 
                             << " for file \"" << InFilename << "\"" << endl;
                        return false;
                }
        }

        ios_base::openmode imode;
#ifdef ALL_READS_BINARY //Makes unix files compatible with VC++6
        imode = ios_base::in|ios_base::binary;
#else
        imode = pInFormat->Flags() & READBINARY ? ios_base::in|ios_base::binary : ios_base::in;
#endif

        is->open(InFilename.c_str(), imode);
        if(!is->good())
        {
                cerr << "Cannot open " << InFilename <<endl;
                return false;
        }

        return true;
}

///////////////////////////////////////////////
void OBConversion::AddOption(const char* opt, Option_type opttyp, const char* txt)
{
        //Also updates an option
        if(txt==NULL)
                OptionsArray[opttyp][opt]=string();
        else
                OptionsArray[opttyp][opt]=txt;
}

const char* OBConversion::IsOption(const char* opt, Option_type opttyp)
{
        //Returns NULL if option not found or a pointer to the text if it is
        map<string,string>::iterator pos;
        pos = OptionsArray[opttyp].find(opt);
        if(pos==OptionsArray[opttyp].end())
                return NULL;
        return pos->second.c_str();
}

bool OBConversion::RemoveOption(const char* opt, Option_type opttyp)
{
        return OptionsArray[opttyp].erase(opt)!=0;//true if was there
}

void OBConversion::SetOptions(const char* options, Option_type opttyp)
{
        while(*options)
        {
                string ch(1, *options++);
                if(*options=='\"')
                {
                        string txt = options+1;
                        string::size_type pos = txt.find('\"');
                        if(pos==string::npos)
                                return; //options is illformed
                        txt.erase(pos);
                        OptionsArray[opttyp][ch]= txt;
                        options += pos+2;
                }
                else
                        OptionsArray[opttyp][ch] = string();
        }
}

typedef std::map<string,int> OPAMapType;
OPAMapType& OBConversion::OptionParamArray(Option_type typ)
{
        static OPAMapType* opa = new OPAMapType[3];
        return opa[typ];
}

void OBConversion::RegisterOptionParam(string name, OBFormat* pFormat,
                                                                                                                                                         int numberParams, Option_type typ)
{
        //Gives error message if the number of parameters conflicts with an existing registration
        map<string,int>::iterator pos;
        pos =   OptionParamArray(typ).find(name);
        if(pos!=OptionParamArray(typ).end())
        {
                if(pos->second!=numberParams)
                {
                        string description("API");
            if(pFormat)
                                description=pFormat->Description();
                        cerr << "The number of parameters needed by option \"" << name << "\" in " 
                                   << description.substr(0,description.find('\n'))
                                   << " differs from an earlier registration." << endl;
                        return;
                }
        }
        OptionParamArray(typ)[name] = numberParams;
}

int OBConversion::GetOptionParams(string name, Option_type typ)
{
        //returns the number of parameters registered for the option, or 0 if not found
        map<string,int>::iterator pos;
        pos =   OptionParamArray(typ).find(name);
        if(pos==OptionParamArray(typ).end())
                return 0;
        return pos->second;
}

}//namespace OpenBabel

//! \file obconversion.cpp
//! \brief Implementation of OBFormat and OBConversion classes.
Revision:	2440
Committed:	Wed Nov 16 19:42:11 2005 UTC (18 years, 8 months ago) by tim
File size:	31868 byte(s)
Log Message:	adding openbabel