OOPSE/libmdtools/StatWriter.cpp

#define _LARGEFILE_SOURCE64
#define _FILE_OFFSET_BITS 64

#include <string.h>
#include <iostream>
#include <fstream>

#include "ReadWrite.hpp"
#include "simError.h"


StatWriter::StatWriter( SimInfo* the_entry_plug ){

  entry_plug = the_entry_plug;

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi

    strcpy( outName, entry_plug->statusName );
    strcpy( rawName, entry_plug->rawPotName );

    //std::cerr << "Opening " << outName << " for stat\n";

    outFile.open(outName, ios::out | ios::trunc );
    
    if( !outFile ){
      
      sprintf( painCave.errMsg,
               "Could not open \"%s\" for stat output.\n",
               outName);
      painCave.isFatal = 1;
      simError();
    }

    //outFile.setf( ios::scientific );
    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
    
    if (entry_plug->useThermInt) {
      rawFile.open(rawName, ios::out | ios::trunc );
      
      if( !rawFile ){
        
        sprintf( painCave.errMsg,
                 "Could not open \"%s\" for stat output.\n",
                 rawName);
        painCave.isFatal = 1;
        simError();
      }
      
      rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
    }

#ifdef IS_MPI
  }

  sprintf( checkPointMsg,
           "Sucessfully opened output file for stating.\n");
  MPIcheckPoint();
#endif // is_mpi

  tStats = new Thermo( entry_plug );
}

StatWriter::~StatWriter( ){

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi

    outFile.close();
    rawFile.close();
    delete tStats;

#ifdef IS_MPI
  }
#endif // is_mpi
}

void StatWriter::writeStat( double currentTime ){

  double totE, potE, kinE, temp, press, vol;
  double conservedQuantity;

  totE = tStats->getTotalE();
  potE = tStats->getPotential();
  kinE = tStats->getKinetic();
  temp = tStats->getTemperature();
  press = tStats->getPressure();
  vol = tStats->getVolume();
  conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi

    outFile.precision(8);
    outFile
      << currentTime << "\t"
      << totE << "\t"
      << potE << "\t"
      << kinE << "\t"
      << temp << "\t"
      << press << "\t"
      << vol << "\t"
      << conservedQuantity << "\n";

    outFile.flush();

#ifdef IS_MPI
  }
#endif // is_mpi
}

void StatWriter::writeRaw( double currentTime ){

  double rawPot, rawHarm;

  rawPot = entry_plug->vRaw;
  rawHarm = entry_plug->vHarm;

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi

    rawFile.precision(8);
    rawFile
      << currentTime << "\t"
      << rawPot << "\t"
      << rawHarm << "\n";

    rawFile.flush();

#ifdef IS_MPI
  }
#endif // is_mpi
}
Revision:	1187
Committed:	Sat May 22 18:16:18 2004 UTC (20 years, 3 months ago) by chrisfen
File size:	2638 byte(s)
Log Message:	Fixed Thermodynamic integration code.
#	User	Rev	Content
1	tim	1078	#define _LARGEFILE_SOURCE64
2	mmeineke	723	#define _FILE_OFFSET_BITS 64
3
4	gezelter	829	#include <string.h>
5	mmeineke	377	#include <iostream>
6			#include <fstream>
7
8			#include "ReadWrite.hpp"
9			#include "simError.h"
10
11
12			StatWriter::StatWriter( SimInfo* the_entry_plug ){
13
14			entry_plug = the_entry_plug;
15
16			#ifdef IS_MPI
17			if(worldRank == 0 ){
18			#endif // is_mpi
19
20			strcpy( outName, entry_plug->statusName );
21	chrisfen	1180	strcpy( rawName, entry_plug->rawPotName );
22
23	gezelter	484	//std::cerr << "Opening " << outName << " for stat\n";
24	mmeineke	377
25			outFile.open(outName, ios::out \| ios::trunc );
26
27			if( !outFile ){
28
29			sprintf( painCave.errMsg,
30			"Could not open \"%s\" for stat output.\n",
31			outName);
32			painCave.isFatal = 1;
33			simError();
34			}
35	chrisfen	1180
36	mmeineke	377	//outFile.setf( ios::scientific );
37	mmeineke	799	outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
38	mmeineke	377
39	chrisfen	1187	if (entry_plug->useThermInt) {
40			rawFile.open(rawName, ios::out \| ios::trunc );
41
42			if( !rawFile ){
43
44			sprintf( painCave.errMsg,
45			"Could not open \"%s\" for stat output.\n",
46			rawName);
47			painCave.isFatal = 1;
48			simError();
49			}
50
51			rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
52			}
53	mmeineke	377
54			#ifdef IS_MPI
55			}
56
57			sprintf( checkPointMsg,
58			"Sucessfully opened output file for stating.\n");
59			MPIcheckPoint();
60			#endif // is_mpi
61
62			tStats = new Thermo( entry_plug );
63			}
64
65			StatWriter::~StatWriter( ){
66
67			#ifdef IS_MPI
68			if(worldRank == 0 ){
69			#endif // is_mpi
70
71			outFile.close();
72	chrisfen	1180	rawFile.close();
73	mmeineke	377	delete tStats;
74
75			#ifdef IS_MPI
76			}
77			#endif // is_mpi
78			}
79
80			void StatWriter::writeStat( double currentTime ){
81
82	mmeineke	799	double totE, potE, kinE, temp, press, vol;
83	tim	763	double conservedQuantity;
84	mmeineke	377
85			totE = tStats->getTotalE();
86			potE = tStats->getPotential();
87			kinE = tStats->getKinetic();
88			temp = tStats->getTemperature();
89	gezelter	477	press = tStats->getPressure();
90	gezelter	484	vol = tStats->getVolume();
91	tim	763	conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
92	mmeineke	377	#ifdef IS_MPI
93			if(worldRank == 0 ){
94			#endif // is_mpi
95
96			outFile.precision(8);
97			outFile
98			<< currentTime << "\t"
99			<< totE << "\t"
100			<< potE << "\t"
101			<< kinE << "\t"
102	gezelter	468	<< temp << "\t"
103	gezelter	484	<< press << "\t"
104			<< vol << "\t"
105	tim	763	<< conservedQuantity << "\n";
106	gezelter	484
107	mmeineke	377	outFile.flush();
108
109			#ifdef IS_MPI
110			}
111			#endif // is_mpi
112			}
113	chrisfen	1180
114			void StatWriter::writeRaw( double currentTime ){
115
116			double rawPot, rawHarm;
117
118			rawPot = entry_plug->vRaw;
119			rawHarm = entry_plug->vHarm;
120
121			#ifdef IS_MPI
122			if(worldRank == 0 ){
123			#endif // is_mpi
124
125			rawFile.precision(8);
126			rawFile
127			<< currentTime << "\t"
128			<< rawPot << "\t"
129			<< rawHarm << "\n";
130
131			rawFile.flush();
132
133			#ifdef IS_MPI
134			}
135			#endif // is_mpi
136			}