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();
    }
    
    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();
    }

    //outFile.setf( ios::scientific );
    outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
    
    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:	1180
Committed:	Thu May 20 20:24:07 2004 UTC (20 years, 3 months ago) by chrisfen
File size:	2615 byte(s)
Log Message:	Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration. By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files. Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.
#	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
36	chrisfen	1180	rawFile.open(rawName, ios::out \| ios::trunc );
37
38			if( !rawFile ){
39
40			sprintf( painCave.errMsg,
41			"Could not open \"%s\" for stat output.\n",
42			rawName);
43			painCave.isFatal = 1;
44			simError();
45			}
46
47	mmeineke	377	//outFile.setf( ios::scientific );
48	mmeineke	799	outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\tpressure\tvolume\tconserved quantity\n";
49	mmeineke	377
50	chrisfen	1180	rawFile << "#time(fs)\tRaw Pot\t Raw Harm\n";
51	mmeineke	377
52			#ifdef IS_MPI
53			}
54
55			sprintf( checkPointMsg,
56			"Sucessfully opened output file for stating.\n");
57			MPIcheckPoint();
58			#endif // is_mpi
59
60			tStats = new Thermo( entry_plug );
61			}
62
63			StatWriter::~StatWriter( ){
64
65			#ifdef IS_MPI
66			if(worldRank == 0 ){
67			#endif // is_mpi
68
69			outFile.close();
70	chrisfen	1180	rawFile.close();
71	mmeineke	377	delete tStats;
72
73			#ifdef IS_MPI
74			}
75			#endif // is_mpi
76			}
77
78			void StatWriter::writeStat( double currentTime ){
79
80	mmeineke	799	double totE, potE, kinE, temp, press, vol;
81	tim	763	double conservedQuantity;
82	mmeineke	377
83			totE = tStats->getTotalE();
84			potE = tStats->getPotential();
85			kinE = tStats->getKinetic();
86			temp = tStats->getTemperature();
87	gezelter	477	press = tStats->getPressure();
88	gezelter	484	vol = tStats->getVolume();
89	tim	763	conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
90	mmeineke	377	#ifdef IS_MPI
91			if(worldRank == 0 ){
92			#endif // is_mpi
93
94			outFile.precision(8);
95			outFile
96			<< currentTime << "\t"
97			<< totE << "\t"
98			<< potE << "\t"
99			<< kinE << "\t"
100	gezelter	468	<< temp << "\t"
101	gezelter	484	<< press << "\t"
102			<< vol << "\t"
103	tim	763	<< conservedQuantity << "\n";
104	gezelter	484
105	mmeineke	377	outFile.flush();
106
107			#ifdef IS_MPI
108			}
109			#endif // is_mpi
110			}
111	chrisfen	1180
112			void StatWriter::writeRaw( double currentTime ){
113
114			double rawPot, rawHarm;
115
116			rawPot = entry_plug->vRaw;
117			rawHarm = entry_plug->vHarm;
118
119			#ifdef IS_MPI
120			if(worldRank == 0 ){
121			#endif // is_mpi
122
123			rawFile.precision(8);
124			rawFile
125			<< currentTime << "\t"
126			<< rawPot << "\t"
127			<< rawHarm << "\n";
128
129			rawFile.flush();
130
131			#ifdef IS_MPI
132			}
133			#endif // is_mpi
134			}