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/*****************************************************************************
*
* Copyright (c) 2000 - 2010, Lawrence Livermore National Security, LLC
* Produced at the Lawrence Livermore National Laboratory
* LLNL-CODE-400124
* All rights reserved.
*
* This file is part of VisIt. For details, see https://visit.llnl.gov/. The
* full copyright notice is contained in the file COPYRIGHT located at the root
* of the VisIt distribution or at http://www.llnl.gov/visit/copyright.html.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* - Redistributions of source code must retain the above copyright notice,
* this list of conditions and the disclaimer below.
* - Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the disclaimer (as noted below) in the
* documentation and/or other materials provided with the distribution.
* - Neither the name of the LLNS/LLNL nor the names of its contributors may
* be used to endorse or promote products derived from this software without
* specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
* ARE DISCLAIMED. IN NO EVENT SHALL LAWRENCE LIVERMORE NATIONAL SECURITY,
* LLC, THE U.S. DEPARTMENT OF ENERGY OR CONTRIBUTORS BE LIABLE FOR ANY
* DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
* DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
* SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY
* OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH
* DAMAGE.
*
*****************************************************************************/
#ifndef AVT_OUTCAR_FILE_FORMAT_H
#define AVT_OUTCAR_FILE_FORMAT_H
#include <avtFileFormatInterface.h>
#include <avtMTSDFileFormat.h>
#include <visitstream.h>
#include <string>
#include <vector>
struct Atom
{
int elementtype_index;
float x;
float y;
float z;
float fx;
float fy;
float fz;
};
// ****************************************************************************
// Class: avtOUTCARFileFormat
//
// Purpose:
// Reads in OUTCAR files as a plugin to VisIt.
//
// Programmer: Jeremy Meredith
// Creation: August 29, 2006
//
// Modifications:
// Jeremy Meredith, Fri Feb 23 15:22:37 EST 2007
// Added support for seeking directly to preset timesteps.
//
// Jeremy Meredith, Fri Apr 20 15:01:36 EDT 2007
// Added support for magnetization fields.
//
// Jeremy Meredith, Tue Mar 10 17:42:20 EDT 2009
// Added support for POTIM field to get time values.
//
// Jeremy Meredith, Mon May 10 18:01:50 EDT 2010
// Changed the way cycles and times are generated.
//
// ****************************************************************************
class avtOUTCARFileFormat : public avtMTSDFileFormat
{
public:
static bool Identify(const std::string&);
static avtFileFormatInterface *CreateInterface(
const char *const *list, int nList, int nBlock);
avtOUTCARFileFormat(const char *filename);
virtual ~avtOUTCARFileFormat() {;};
virtual int GetNTimesteps(void);
virtual const char *GetType(void) { return "OUTCAR"; };
virtual void FreeUpResources(void);
virtual void GetCycles(std::vector<int>&);
virtual void GetTimes(std::vector<double>&);
virtual vtkDataSet *GetMesh(int, const char *);
virtual vtkDataArray *GetVar(int, const char *);
virtual vtkDataArray *GetVectorVar(int, const char *);
protected:
virtual void PopulateDatabaseMetaData(avtDatabaseMetaData *,int);
void OpenFileAtBeginning();
void ReadAllMetaData();
void ReadAtomsForTimestep(int);
ifstream in;
std::string filename;
bool metadata_read;
int ntimesteps;
int natoms;
std::vector<istream::pos_type> file_positions;
bool has_magnetization;
std::vector<float> mags,magp,magd,magtot;
std::vector<float> free_energy;
std::vector< std::vector<Atom> > allatoms;
double unitCell[3][3];
double potim;
std::vector<std::string> element_names;
std::vector<int> element_types;
std::vector<int> element_counts;
};
#endif
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