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root/group/trunk/mdtools/md_code/DumpWriter.cpp
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Comparing trunk/mdtools/md_code/DumpWriter.cpp (file contents):
Revision 11 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
Revision 184 by mmeineke, Thu Nov 21 20:33:06 2002 UTC

# Line 3 | Line 3
3   #include <fstream>
4  
5   #include "ReadWrite.hpp"
6 + #include "simError.h"
7  
8  
8 –
9   DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
10  
11 <  entry_plug = the_entry_plug;
12 <  
13 <  strcpy( outName, entry_plug->sampleName );
14 <  outFile.open(outName, ios::out | ios::trunc );
15 <  
16 <  if( !outFile ){
11 > #ifdef IS_MPI
12 >  if(worldRank == TESTWRITE ){
13 > #endif // is_mpi
14      
15 <    cerr << "Could not open \"" << outName << "\" for dump output.\n";
16 <    exit(8);
17 <  }
15 >    entry_plug = the_entry_plug;
16 >    
17 >    strcpy( outName, entry_plug->sampleName );
18 >    
19 >    std::cerr << "Opening " << outName << " for dumping.\n";
20 >
21 >    outFile.open(outName, ios::out | ios::trunc );
22 >    
23 >    if( !outFile ){
24 >      
25 >      sprintf( painCave.errMsg,
26 >               "Could not open \"%s\" for dump output.\n",
27 >               outName);
28 >      painCave.isFatal = 1;
29 >      simError();
30 >    }
31    
32 <  //outFile.setf( ios::scientific );
32 >    //outFile.setf( ios::scientific );
33 >
34 > #ifdef IS_MPI
35 >  }
36 > #endif // is_mpi
37   }
38  
39   DumpWriter::~DumpWriter( ){
40  
41 <  outFile.close();
41 > #ifdef IS_MPI
42 >  if(worldRank == TESTWRITE ){
43 > #endif // is_mpi
44 >
45 >    outFile.close();
46 >
47 > #ifdef IS_MPI
48 >  }
49 > #endif // is_mpi
50   }
51  
52   void DumpWriter::writeDump( double currentTime ){
53  
54 <  int i;
55 <  double q[4];
56 <  DirectionalAtom* dAtom;
35 <  int nAtoms = entry_plug->n_atoms;
36 <  Atom** atoms = entry_plug->atoms;
54 > #ifdef IS_MPI
55 >  if(worldRank == TESTWRITE ){
56 > #endif // is_mpi
57  
58  
59 <  outFile << nAtoms << "\n";
60 <  
61 <  outFile << currentTime << "\t"
62 <          << entry_plug->box_x << "\t"
63 <          << entry_plug->box_y << "\t"
64 <          << entry_plug->box_z << "\n";
65 <
66 <  for( i=0; i<nAtoms; i++ ){
67 <
68 <    outFile
69 <      << atoms[i]->getType() << "\t"
70 <      << atoms[i]->getX() << "\t"
71 <      << atoms[i]->getY() << "\t"
72 <      << atoms[i]->getZ() << "\t"
73 <      << atoms[i]->get_vx() << "\t"
54 <      << atoms[i]->get_vy() << "\t"
55 <      << atoms[i]->get_vz() << "\t";
56 <
57 <    if( atoms[i]->isDirectional() ){
59 >    int i;
60 >    double q[4];
61 >    DirectionalAtom* dAtom;
62 >    int nAtoms = entry_plug->n_atoms;
63 >    Atom** atoms = entry_plug->atoms;
64 >    
65 >    
66 >    outFile << nAtoms << "\n";
67 >    
68 >    outFile << currentTime << "\t"
69 >            << entry_plug->box_x << "\t"
70 >            << entry_plug->box_y << "\t"
71 >            << entry_plug->box_z << "\n";
72 >    
73 >    for( i=0; i<nAtoms; i++ ){
74        
59 –      dAtom = (DirectionalAtom *)atoms[i];
60 –      dAtom->getQ( q );
61 –      
75        outFile
76 <        << q[0] << "\t"
77 <        << q[1] << "\t"
78 <        << q[2] << "\t"
79 <        << q[3] << "\t"
80 <        << dAtom->getJx() << "\t"
81 <        << dAtom->getJy() << "\t"
82 <        << dAtom->getJz() << "\n";
76 >        << atoms[i]->getType() << "\t"
77 >        << atoms[i]->getX() << "\t"
78 >        << atoms[i]->getY() << "\t"
79 >        << atoms[i]->getZ() << "\t"
80 >        << atoms[i]->get_vx() << "\t"
81 >        << atoms[i]->get_vy() << "\t"
82 >        << atoms[i]->get_vz() << "\t";
83 >      
84 >      if( atoms[i]->isDirectional() ){
85 >        
86 >        dAtom = (DirectionalAtom *)atoms[i];
87 >        dAtom->getQ( q );
88 >        
89 >        outFile
90 >          << q[0] << "\t"
91 >          << q[1] << "\t"
92 >          << q[2] << "\t"
93 >          << q[3] << "\t"
94 >          << dAtom->getJx() << "\t"
95 >          << dAtom->getJy() << "\t"
96 >          << dAtom->getJz() << "\n";
97 >      }
98 >      else{
99 >        outFile
100 >          << 0.0 << "\t"
101 >          << 0.0 << "\t"
102 >          << 0.0 << "\t"
103 >          << 0.0 << "\t"
104 >          << 0.0 << "\t"
105 >          << 0.0 << "\t"
106 >          << 0.0 << "\n";
107 >      }
108      }
109 <    else{
110 <      outFile
111 <        << 0.0 << "\t"
74 <        << 0.0 << "\t"
75 <        << 0.0 << "\t"
76 <        << 0.0 << "\t"
77 <        << 0.0 << "\t"
78 <        << 0.0 << "\t"
79 <        << 0.0 << "\n";
80 <    }
109 >    outFile.flush();
110 >
111 > #ifdef IS_MPI
112    }
113 <  outFile.flush();
113 > #endif // is_mpi
114   }
115  
116  
117 +
118   void DumpWriter::writeFinal(){
119  
120 <  char finalName[500];
121 <  strcpy( finalName, entry_plug->finalName );
120 > #ifdef IS_MPI
121 >  if(worldRank == TESTWRITE ){
122 > #endif // is_mpi
123  
124 <  ofstream finalOut( finalName );
125 <  if( !finalOut ){
93 <    cerr << "Could not open \"" << finalName << "\" for final dump output.\n";
94 <    exit(8);
95 <  }
96 <  
97 < // finalOut.setf( ios::scientific );
98 <    
124 >    char finalName[500];
125 >    strcpy( finalName, entry_plug->finalName );
126  
127 <  int i;
128 <  double q[4];
129 <  DirectionalAtom* dAtom;
130 <  int nAtoms = entry_plug->n_atoms;
131 <  Atom** atoms = entry_plug->atoms;
132 <
133 <
134 <  finalOut << nAtoms << "\n";
135 <  
136 <  finalOut << 0.0 << "\t"
137 <          << entry_plug->box_x << "\t"
138 <          << entry_plug->box_y << "\t"
139 <          << entry_plug->box_z << "\n";
140 <
141 <  for( i=0; i<nAtoms; i++ ){
142 <
143 <    finalOut
144 <      << atoms[i]->getType() << "\t"
145 <      << atoms[i]->getX() << "\t"
146 <      << atoms[i]->getY() << "\t"
147 <      << atoms[i]->getZ() << "\t"
148 <      << atoms[i]->get_vx() << "\t"
149 <      << atoms[i]->get_vy() << "\t"
150 <      << atoms[i]->get_vz() << "\t";
151 <
152 <    if( atoms[i]->isDirectional() ){
127 >    ofstream finalOut( finalName );
128 >    if( !finalOut ){
129 >      sprintf( painCave.errMsg,
130 >               "Could not open \"%s\" for final dump output.\n",
131 >               finalName );
132 >      painCave.isFatal = 1;
133 >      simError();
134 >    }
135 >    
136 >    // finalOut.setf( ios::scientific );
137 >    
138 >    
139 >    int i;
140 >    double q[4];
141 >    DirectionalAtom* dAtom;
142 >    int nAtoms = entry_plug->n_atoms;
143 >    Atom** atoms = entry_plug->atoms;
144 >    
145 >    
146 >    finalOut << nAtoms << "\n";
147 >    
148 >    finalOut << 0.0 << "\t"
149 >             << entry_plug->box_x << "\t"
150 >             << entry_plug->box_y << "\t"
151 >             << entry_plug->box_z << "\n";
152 >    
153 >    for( i=0; i<nAtoms; i++ ){
154        
127 –      dAtom = (DirectionalAtom *)atoms[i];
128 –      dAtom->getQ( q );
129 –      
155        finalOut
156 <        << q[0] << "\t"
157 <        << q[1] << "\t"
158 <        << q[2] << "\t"
159 <        << q[3] << "\t"
160 <        << dAtom->getJx() << "\t"
161 <        << dAtom->getJy() << "\t"
162 <        << dAtom->getJz() << "\n";
156 >        << atoms[i]->getType() << "\t"
157 >        << atoms[i]->getX() << "\t"
158 >        << atoms[i]->getY() << "\t"
159 >        << atoms[i]->getZ() << "\t"
160 >        << atoms[i]->get_vx() << "\t"
161 >        << atoms[i]->get_vy() << "\t"
162 >        << atoms[i]->get_vz() << "\t";
163 >      
164 >      if( atoms[i]->isDirectional() ){
165 >        
166 >        dAtom = (DirectionalAtom *)atoms[i];
167 >        dAtom->getQ( q );
168 >        
169 >        finalOut
170 >          << q[0] << "\t"
171 >          << q[1] << "\t"
172 >          << q[2] << "\t"
173 >          << q[3] << "\t"
174 >          << dAtom->getJx() << "\t"
175 >          << dAtom->getJy() << "\t"
176 >          << dAtom->getJz() << "\n";
177 >      }
178 >      else{
179 >        finalOut
180 >          << 0.0 << "\t"
181 >          << 0.0 << "\t"
182 >          << 0.0 << "\t"
183 >          << 0.0 << "\t"
184 >          << 0.0 << "\t"
185 >          << 0.0 << "\t"
186 >          << 0.0 << "\n";
187 >      }
188      }
189 <    else{
190 <      finalOut
191 <        << 0.0 << "\t"
142 <        << 0.0 << "\t"
143 <        << 0.0 << "\t"
144 <        << 0.0 << "\t"
145 <        << 0.0 << "\t"
146 <        << 0.0 << "\t"
147 <        << 0.0 << "\n";
148 <    }
189 >    finalOut.close();
190 >    
191 > #ifdef IS_MPI
192    }
193 <  finalOut.close();
193 > #endif // is_mpi
194   }

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