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->useSolidThermInt && !entry_plug->useLiquidThermInt) {
      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";
    }

    if (entry_plug->useLiquidThermInt) {
      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\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:	1213
Committed:	Tue Jun 1 18:07:34 2004 UTC (20 years, 3 months ago) by chrisfen
File size:	2988 byte(s)
Log Message:	Fixed bug in useLiquidThermInt routine in ForceFields.cpp
#	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	1212	if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
40	chrisfen	1187	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	chrisfen	1212	if (entry_plug->useLiquidThermInt) {
55			rawFile.open(rawName, ios::out \| ios::trunc );
56
57			if( !rawFile ){
58
59			sprintf( painCave.errMsg,
60			"Could not open \"%s\" for stat output.\n",
61			rawName);
62			painCave.isFatal = 1;
63			simError();
64			}
65
66			rawFile << "#time(fs)\tRaw Pot\n";
67			}
68
69	mmeineke	377	#ifdef IS_MPI
70			}
71
72			sprintf( checkPointMsg,
73			"Sucessfully opened output file for stating.\n");
74			MPIcheckPoint();
75			#endif // is_mpi
76
77			tStats = new Thermo( entry_plug );
78			}
79
80			StatWriter::~StatWriter( ){
81
82			#ifdef IS_MPI
83			if(worldRank == 0 ){
84			#endif // is_mpi
85
86			outFile.close();
87	chrisfen	1180	rawFile.close();
88	mmeineke	377	delete tStats;
89
90			#ifdef IS_MPI
91			}
92			#endif // is_mpi
93			}
94
95			void StatWriter::writeStat( double currentTime ){
96
97	mmeineke	799	double totE, potE, kinE, temp, press, vol;
98	tim	763	double conservedQuantity;
99	mmeineke	377
100			totE = tStats->getTotalE();
101			potE = tStats->getPotential();
102			kinE = tStats->getKinetic();
103			temp = tStats->getTemperature();
104	gezelter	477	press = tStats->getPressure();
105	gezelter	484	vol = tStats->getVolume();
106	tim	763	conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
107	mmeineke	377	#ifdef IS_MPI
108			if(worldRank == 0 ){
109			#endif // is_mpi
110
111			outFile.precision(8);
112			outFile
113			<< currentTime << "\t"
114			<< totE << "\t"
115			<< potE << "\t"
116			<< kinE << "\t"
117	gezelter	468	<< temp << "\t"
118	gezelter	484	<< press << "\t"
119			<< vol << "\t"
120	tim	763	<< conservedQuantity << "\n";
121	gezelter	484
122	mmeineke	377	outFile.flush();
123
124			#ifdef IS_MPI
125			}
126			#endif // is_mpi
127			}
128	chrisfen	1180
129			void StatWriter::writeRaw( double currentTime ){
130
131			double rawPot, rawHarm;
132
133			rawPot = entry_plug->vRaw;
134			rawHarm = entry_plug->vHarm;
135
136			#ifdef IS_MPI
137			if(worldRank == 0 ){
138			#endif // is_mpi
139
140			rawFile.precision(8);
141			rawFile
142			<< currentTime << "\t"
143			<< rawPot << "\t"
144			<< rawHarm << "\n";
145
146			rawFile.flush();
147
148			#ifdef IS_MPI
149			}
150			#endif // is_mpi
151			}