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) {
      if (entry_plug->useSolidThermInt) {
        sprintf( painCave.errMsg,
                 "It appears that you have both solid and liquid thermodynamic\n"
                 "integration activated in your .bass file. To avoid confusion,\n"
                 "specify only one technique in your .bass file. Liquid-state\n"
                 "thermodynamic integration will be assumed for the current\n"
                 "simulation. If this is not what you desire, set useSolidThermInt\n"
                 "to 'true' and useLiquidThermInt to 'false' in your .bass file.",
                 rawName);
        painCave.isFatal = 0;
        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();
      }
      
      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:	1212
Committed:	Tue Jun 1 17:15:43 2004 UTC (20 years, 3 months ago) by chrisfen
File size:	3526 byte(s)
Log Message:	Implemented a separate solid and liquid thermodynamic integration routines
#	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			if (entry_plug->useSolidThermInt) {
56			sprintf( painCave.errMsg,
57			"It appears that you have both solid and liquid thermodynamic\n"
58			"integration activated in your .bass file. To avoid confusion,\n"
59			"specify only one technique in your .bass file. Liquid-state\n"
60			"thermodynamic integration will be assumed for the current\n"
61			"simulation. If this is not what you desire, set useSolidThermInt\n"
62			"to 'true' and useLiquidThermInt to 'false' in your .bass file.",
63			rawName);
64			painCave.isFatal = 0;
65			simError();
66			}
67
68			rawFile.open(rawName, ios::out \| ios::trunc );
69
70			if( !rawFile ){
71
72			sprintf( painCave.errMsg,
73			"Could not open \"%s\" for stat output.\n",
74			rawName);
75			painCave.isFatal = 1;
76			simError();
77			}
78
79			rawFile << "#time(fs)\tRaw Pot\n";
80			}
81
82	mmeineke	377	#ifdef IS_MPI
83			}
84
85			sprintf( checkPointMsg,
86			"Sucessfully opened output file for stating.\n");
87			MPIcheckPoint();
88			#endif // is_mpi
89
90			tStats = new Thermo( entry_plug );
91			}
92
93			StatWriter::~StatWriter( ){
94
95			#ifdef IS_MPI
96			if(worldRank == 0 ){
97			#endif // is_mpi
98
99			outFile.close();
100	chrisfen	1180	rawFile.close();
101	mmeineke	377	delete tStats;
102
103			#ifdef IS_MPI
104			}
105			#endif // is_mpi
106			}
107
108			void StatWriter::writeStat( double currentTime ){
109
110	mmeineke	799	double totE, potE, kinE, temp, press, vol;
111	tim	763	double conservedQuantity;
112	mmeineke	377
113			totE = tStats->getTotalE();
114			potE = tStats->getPotential();
115			kinE = tStats->getKinetic();
116			temp = tStats->getTemperature();
117	gezelter	477	press = tStats->getPressure();
118	gezelter	484	vol = tStats->getVolume();
119	tim	763	conservedQuantity = entry_plug->the_integrator->getConservedQuantity();
120	mmeineke	377	#ifdef IS_MPI
121			if(worldRank == 0 ){
122			#endif // is_mpi
123
124			outFile.precision(8);
125			outFile
126			<< currentTime << "\t"
127			<< totE << "\t"
128			<< potE << "\t"
129			<< kinE << "\t"
130	gezelter	468	<< temp << "\t"
131	gezelter	484	<< press << "\t"
132			<< vol << "\t"
133	tim	763	<< conservedQuantity << "\n";
134	gezelter	484
135	mmeineke	377	outFile.flush();
136
137			#ifdef IS_MPI
138			}
139			#endif // is_mpi
140			}
141	chrisfen	1180
142			void StatWriter::writeRaw( double currentTime ){
143
144			double rawPot, rawHarm;
145
146			rawPot = entry_plug->vRaw;
147			rawHarm = entry_plug->vHarm;
148
149			#ifdef IS_MPI
150			if(worldRank == 0 ){
151			#endif // is_mpi
152
153			rawFile.precision(8);
154			rawFile
155			<< currentTime << "\t"
156			<< rawPot << "\t"
157			<< rawHarm << "\n";
158
159			rawFile.flush();
160
161			#ifdef IS_MPI
162			}
163			#endif // is_mpi
164			}