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root/OpenMD/trunk/src/io/ConstraintWriter.cpp
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Comparing trunk/src/io/ConstraintWriter.cpp (file contents):
Revision 1982 by gezelter, Mon Apr 14 18:32:51 2014 UTC vs.
Revision 1983 by gezelter, Tue Apr 15 20:36:19 2014 UTC

# Line 51 | Line 51
51   #include "io/ConstraintWriter.hpp"
52   #include "utils/simError.h"
53  
54 + //   debugging:
55 + #include <unistd.h>
56 +
57   namespace OpenMD {
58 <  ConstraintWriter::ConstraintWriter(SimInfo* info, const std::string& filename) : info_(info) {
58 >  ConstraintWriter::ConstraintWriter(SimInfo* info,
59 >                                     const std::string& filename): info_(info) {
60      //use master - slave mode, only master node writes to disk
61   #ifdef IS_MPI
62      if(worldRank == 0){
63   #endif
64        output_.open(filename.c_str());
65 <
65 >      
66        if(!output_){
67          sprintf( painCave.errMsg,
68 <                 "Could not open %s for Constraint output\n", filename.c_str());
68 >                 "Could not open %s for Constraint output\n",
69 >                 filename.c_str());
70          painCave.isFatal = 1;
71          simError();
72        }
# Line 69 | Line 74 | namespace OpenMD {
74        output_ << "#time(fs)\t"
75                << "Index of atom 1\t"
76                << "Index of atom 2\tconstraint force" << std::endl;
77 <
77 >      
78   #ifdef IS_MPI
79      }
80 < #endif  
76 <
80 > #endif      
81    }
82 <
83 <  ConstraintWriter::~ConstraintWriter() {
80 <    
82 >  
83 >  ConstraintWriter::~ConstraintWriter() {    
84   #ifdef IS_MPI
85      if(worldRank == 0 ){
86   #endif  
# Line 86 | Line 89 | namespace OpenMD {
89      }
90   #endif
91    }
92 <
92 >  
93    void ConstraintWriter::writeConstraintForces(const std::list<ConstraintPair*>& constraints){
94   #ifndef IS_MPI
95      std::list<ConstraintPair*>::const_iterator i;
# Line 100 | Line 103 | namespace OpenMD {
103        }
104      }
105   #else
106 <  
106 >    
107      const int masterNode = 0;
108      int nproc;
109      int myNode;      
# Line 108 | Line 111 | namespace OpenMD {
111      MPI_Comm_rank( MPI_COMM_WORLD, &myNode);
112  
113      std::vector<int> nConstraints(nproc, 0);
111 –
114      nConstraints[myNode] = constraints.size();
115      
116      //do MPI_ALLREDUCE to exchange the total number of constraints:
117 <    MPI_Allreduce(MPI_IN_PLACE, &nConstraints[0], nproc, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
117 >    MPI_Allreduce(MPI_IN_PLACE, &nConstraints[0], nproc, MPI_INT, MPI_SUM,
118 >                  MPI_COMM_WORLD);
119  
120      MPI_Status ierr;
121      int atom1, atom2, doPrint;
# Line 147 | Line 150 | namespace OpenMD {
150            }
151          }            
152        }
153 <      
151 <      output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() << std::endl;
152 <      output_ << constraintData.size() << std::endl;
153 <      
153 >            
154        std::vector<ConstraintData>::iterator l;
155        for (l = constraintData.begin(); l != constraintData.end(); ++l) {
156          if (l->printForce) {
# Line 171 | Line 171 | namespace OpenMD {
171          
172          MPI_Send(&atom1, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
173          MPI_Send(&atom2, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
174 <        MPI_Send(&constraintForce, 1, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD);
174 >        MPI_Send(&constraintForce, 1, MPI_REALTYPE, masterNode, 0,
175 >                 MPI_COMM_WORLD);
176          MPI_Send(&printForce, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);            
177        }
178      }

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