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root/group/trunk/OOPSE/libmdtools/ZConsWriter.cpp
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Comparing trunk/OOPSE/libmdtools/ZConsWriter.cpp (file contents):
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC vs.
Revision 830 by gezelter, Tue Oct 28 16:20:28 2003 UTC

# Line 18 | Line 18 | ZConsWriter::ZConsWriter(const char* filename, vector<
18    
19     if(!output){
20       sprintf( painCave.errMsg,
21 <              "Could not open \"s\" for z constrain output \n",
22 <               filename);
21 >              "Could not open %s for z constrain output \n",
22 >         filename);
23       painCave.isFatal = 1;
24       simError();
25     }
26     output << "#number of z constrain molecules" << endl;
27     output << "#global Index of molecule\tzPos" << endl;
28 <
29 <   parameters = thePara;
30 <        writeZPos();
31 <
28 >   output << "#every frame will contain below data" <<endl;
29     output << "#time(fs)" << endl;
30     output << "#number of fixed z-constrain molecules" << endl;
31     output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl;
32  
33 +   parameters = thePara;
34 +   writeZPos();
35  
36   #ifdef IS_MPI
37    }
# Line 52 | Line 51 | ZConsWriter::~ZConsWriter()
51   #endif
52   }
53  
54 < void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos)
55 < {
54 > /**
55 > *
56 > */
57 > void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos){
58  
59   #ifndef IS_MPI
60    output << time << endl;
61    output << num << endl;
62 <        
62 >  
63    for(int i = 0; i < num; i++)
64      output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << endl;
65  
66   #else
67 <
67 >  int totalNum;
68 >  MPI_Allreduce(&num, &totalNum, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD);
69 >  
70 >  if(worldRank == 0){
71 >    output << time << endl;
72 >    output << totalNum << endl;
73 >  }
74 >  
75    int whichNode;
76    enum CommType { RequesPosAndForce, EndOfRequest} status;
77    double pos;
# Line 78 | Line 86 | void ZConsWriter::writeFZ(double time, int num, int* i
86      int *MolToProcMap;
87      MolToProcMap = mpiSim->getMolToProcMap();
88      
89 <    for(int i = 0; i < parameters->size(); i++){
89 >    for(int i = 0; i < (int)(parameters->size()); i++){
90        
91        globalIndexOfCurMol = (*parameters)[i].zconsIndex;
92        whichNode = MolToProcMap[globalIndexOfCurMol];
93        
94        if(whichNode == 0){
95          
96 <             for(int j = 0; j < num; j++)
97 <              if(index[j] == globalIndexOfCurMol){
98 <                localIndex = j;
99 <                break;
100 <              }
96 >       for(int j = 0; j < num; j++)
97 >        if(index[j] == globalIndexOfCurMol){
98 >          localIndex = j;
99 >          break;
100 >        }
101  
102 <                        force = fz[localIndex];
103 <                        pos = curZPos[localIndex];
104 <                  
102 >      force = fz[localIndex];
103 >      pos = curZPos[localIndex];
104 >      
105        }
106        else{
107          status = RequesPosAndForce;
108          MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
109 <             MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
110 <        MPI_Recv(&force, 1, MPI_DOUBLE_PRECISION, whichNode, tag, MPI_COMM_WORLD, &ierr);
111 <        MPI_Recv(&pos, 1, MPI_DOUBLE_PRECISION, whichNode, tag, MPI_COMM_WORLD, &ierr);
109 >        MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
110 >        MPI_Recv(&force, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
111 >        MPI_Recv(&pos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
112        }
113  
114 <                output << globalIndexOfCurMol << "\t" << force << "\t" << pos << endl;
114 >     output << globalIndexOfCurMol << "\t" << force << "\t" << pos << endl;
115                
116      } //End of Request Loop
117      
# Line 124 | Line 132 | void ZConsWriter::writeFZ(double time, int num, int* i
132      
133        switch (status){
134            
135 <        case RequesPosAndForce :
135 >         case RequesPosAndForce :
136            
137 <               MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr);
138 <          
139 <               for(int i = 0; i < num; i++)
140 <                 if(index[i] == whichMol){
141 <                   localIndex = i;
142 <                   break;
143 <                 }
144 <          
145 <               MPI_Send(&fz[localIndex], 1, MPI_DOUBLE_PRECISION, 0, tag, MPI_COMM_WORLD);        
146 <               MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE_PRECISION, 0, tag, MPI_COMM_WORLD);          
147 <               break;
148 <            
137 >           MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr);
138 >    
139 >           for(int i = 0; i < num; i++)
140 >           if(index[i] == whichMol){
141 >             localIndex = i;
142 >             break;
143 >           }
144 >    
145 >           MPI_Send(&fz[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);    
146 >           MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);      
147 >           break;
148 >      
149          case EndOfRequest :
150          
151 <               done = true;
152 <               break;
151 >         done = true;
152 >         break;
153        }
154        
155      }
# Line 152 | Line 160 | void ZConsWriter::writeFZ(double time, int num, int* i
160  
161   }
162  
163 + /*
164 + *
165 + */
166   void ZConsWriter::writeZPos(){
167  
168   #ifdef IS_MPI
169    if(worldRank == 0){
170   #endif
171      
172 <     output << parameters->size() << endl;    
172 >    output << parameters->size() << endl;    
173      
174 <    for(int i =0 ; i < parameters->size(); i++)
174 >    for(int i =0 ; i < (int)(parameters->size()); i++)
175        output << (*parameters)[i].zconsIndex << "\t" <<  (*parameters)[i].zPos << endl;
176  
177   #ifdef IS_MPI

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