OOPSE/libmdtools/ZConsWriter.cpp

#include <algorithm>
#include <iostream>
#include <vector>
//#include <pair>
#include "ZConsWriter.hpp"
#include "simError.h"

using namespace std;

ZConsWriter::ZConsWriter(const char* filename, vector<ZConsParaItem>* thePara)
{
  //use master - slave mode, only master node writes to disk
#ifdef IS_MPI
  if(worldRank == 0){
#endif

   output.open(filename);
   
   if(!output){
     sprintf( painCave.errMsg,
              "Could not open %s for z constrain output \n",
         filename);
     painCave.isFatal = 1;
     simError();
   }
   output << "#number of z constrain molecules" << endl;
   output << "#global Index of molecule\tzPos" << endl;
   output << "#every frame will contain below data" <<endl;
   output << "#time(fs)" << endl;
   output << "#number of fixed z-constrain molecules" << endl;
   output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl;

   parameters = thePara;
   writeZPos();

#ifdef IS_MPI
  }
#endif  

}

ZConsWriter::~ZConsWriter()
{

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif  
  output.close();  
#ifdef IS_MPI  
  }
#endif
}

/**
 *
 */
void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos, double* zpos){

#ifndef IS_MPI
  output << time << endl;
  output << num << endl;
  
  for(int i = 0; i < num; i++)
    output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<endl;

#else
  int totalNum;
  MPI_Allreduce(&num, &totalNum, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); 
  
  if(worldRank == 0){
    output << time << endl;
    output << totalNum << endl;
  }
  
  int whichNode;
  enum CommType { RequesPosAndForce, EndOfRequest} status;
  double pos;
  double force;
  double zconsPos;
  int localIndex;
  MPI_Status ierr;
  int tag = 0;
  
  if(worldRank == 0){
    
    int globalIndexOfCurMol;
    int *MolToProcMap;
    MolToProcMap = mpiSim->getMolToProcMap();
    
    for(int i = 0; i < (int)(parameters->size()); i++){
      
      globalIndexOfCurMol = (*parameters)[i].zconsIndex;
      whichNode = MolToProcMap[globalIndexOfCurMol];
      
      if(whichNode == 0){
        
       for(int j = 0; j < num; j++)
        if(index[j] == globalIndexOfCurMol){
          localIndex = j;
          break;
        }

      force = fz[localIndex];
      pos = curZPos[localIndex];
      
      }
      else{
        status = RequesPosAndForce;
        MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
        MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
        MPI_Recv(&force, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
        MPI_Recv(&pos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
        MPI_Recv(&zconsPos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
      }

     output << globalIndexOfCurMol << "\t" << force << "\t" << pos << "\t"<<  zconsPos << endl;
              
    } //End of Request Loop
    
    //Send ending request message to slave nodes    
    status = EndOfRequest;
    for(int i =1; i < mpiSim->getNprocessors(); i++)
      MPI_Send(&status, 1, MPI_INT, i, tag, MPI_COMM_WORLD);
     
  }
  else{
  
    int whichMol;
    bool done = false;

    while (!done){  
      
      MPI_Recv(&status, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &ierr);
    
      switch (status){
          
         case RequesPosAndForce : 
          
           MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr);
    
           for(int i = 0; i < num; i++)
           if(index[i] == whichMol){
             localIndex = i;
             break;
           }
    
           MPI_Send(&fz[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);    
           MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);    
           MPI_Send(&zpos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);     
           break;
       
        case EndOfRequest :
         
         done = true;
         break;
      }
      
    }
          
  }

#endif

}

/*
 *
 */
void ZConsWriter::writeZPos(){

#ifdef IS_MPI
  if(worldRank == 0){
#endif
    
    output << parameters->size() << endl;     
    
    for(int i =0 ; i < (int)(parameters->size()); i++)
      output << (*parameters)[i].zconsIndex << "\t" <<  (*parameters)[i].zPos << endl;

#ifdef IS_MPI
  }
#endif
}
Revision:	1198
Committed:	Thu May 27 00:48:12 2004 UTC (20 years, 1 month ago) by tim
File size:	4293 byte(s)
Log Message:	in the progress of fixing MPI version of cutoff group
#	User	Rev	Content
1	tim	658	#include <algorithm>
2			#include <iostream>
3			#include <vector>
4			//#include <pair>
5			#include "ZConsWriter.hpp"
6			#include "simError.h"
7
8			using namespace std;
9
10	tim	699	ZConsWriter::ZConsWriter(const char* filename, vector<ZConsParaItem>* thePara)
11	tim	658	{
12			//use master - slave mode, only master node writes to disk
13			#ifdef IS_MPI
14			if(worldRank == 0){
15			#endif
16
17			output.open(filename);
18
19			if(!output){
20			sprintf( painCave.errMsg,
21	tim	738	"Could not open %s for z constrain output \n",
22	tim	701	filename);
23	tim	658	painCave.isFatal = 1;
24			simError();
25			}
26			output << "#number of z constrain molecules" << endl;
27	tim	699	output << "#global Index of molecule\tzPos" << endl;
28	tim	702	output << "#every frame will contain below data" <<endl;
29	tim	658	output << "#time(fs)" << endl;
30	tim	699	output << "#number of fixed z-constrain molecules" << endl;
31			output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl;
32
33	tim	701	parameters = thePara;
34			writeZPos();
35	tim	699
36	tim	658	#ifdef IS_MPI
37			}
38			#endif
39
40			}
41
42			ZConsWriter::~ZConsWriter()
43			{
44
45			#ifdef IS_MPI
46			if(worldRank == 0 ){
47			#endif
48			output.close();
49			#ifdef IS_MPI
50			}
51			#endif
52			}
53
54	tim	701	/**
55			*
56			*/
57	tim	1091	void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos, double* zpos){
58	tim	658
59			#ifndef IS_MPI
60			output << time << endl;
61			output << num << endl;
62	tim	701
63	tim	699	for(int i = 0; i < num; i++)
64	tim	1091	output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<endl;
65	tim	658
66	tim	699	#else
67	tim	701	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	tim	699	int whichNode;
76			enum CommType { RequesPosAndForce, EndOfRequest} status;
77			double pos;
78			double force;
79	tim	1091	double zconsPos;
80	tim	699	int localIndex;
81			MPI_Status ierr;
82			int tag = 0;
83	tim	658
84	tim	699	if(worldRank == 0){
85	tim	658
86	tim	699	int globalIndexOfCurMol;
87			int *MolToProcMap;
88			MolToProcMap = mpiSim->getMolToProcMap();
89	tim	658
90	mmeineke	787	for(int i = 0; i < (int)(parameters->size()); i++){
91	tim	658
92	tim	699	globalIndexOfCurMol = (*parameters)[i].zconsIndex;
93			whichNode = MolToProcMap[globalIndexOfCurMol];
94	tim	658
95	tim	699	if(whichNode == 0){
96	tim	658
97	tim	701	for(int j = 0; j < num; j++)
98			if(index[j] == globalIndexOfCurMol){
99			localIndex = j;
100			break;
101			}
102	tim	658
103	tim	701	force = fz[localIndex];
104			pos = curZPos[localIndex];
105
106	tim	699	}
107			else{
108			status = RequesPosAndForce;
109			MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
110	tim	701	MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
111	gezelter	830	MPI_Recv(&force, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
112			MPI_Recv(&pos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
113	tim	1091	MPI_Recv(&zconsPos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr);
114	tim	699	}
115	tim	658
116	tim	1091	output << globalIndexOfCurMol << "\t" << force << "\t" << pos << "\t"<< zconsPos << endl;
117	tim	699
118			} //End of Request Loop
119	tim	658
120	tim	699	//Send ending request message to slave nodes
121			status = EndOfRequest;
122	tim	1198	for(int i =1; i < mpiSim->getNprocessors(); i++)
123	tim	699	MPI_Send(&status, 1, MPI_INT, i, tag, MPI_COMM_WORLD);
124
125			}
126			else{
127
128			int whichMol;
129			bool done = false;
130
131			while (!done){
132
133			MPI_Recv(&status, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &ierr);
134	tim	658
135	tim	699	switch (status){
136
137	tim	701	case RequesPosAndForce :
138	tim	699
139	tim	701	MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr);
140
141			for(int i = 0; i < num; i++)
142			if(index[i] == whichMol){
143			localIndex = i;
144			break;
145			}
146
147	gezelter	830	MPI_Send(&fz[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);
148	tim	1091	MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);
149			MPI_Send(&zpos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD);
150	tim	701	break;
151
152	tim	699	case EndOfRequest :
153
154	tim	701	done = true;
155			break;
156	tim	699	}
157
158	tim	658	}
159	tim	699
160	tim	658	}
161
162			#endif
163
164			}
165
166	tim	701	/*
167			*
168			*/
169	tim	699	void ZConsWriter::writeZPos(){
170	tim	658
171			#ifdef IS_MPI
172			if(worldRank == 0){
173			#endif
174
175	tim	701	output << parameters->size() << endl;
176	tim	658
177	mmeineke	787	for(int i =0 ; i < (int)(parameters->size()); i++)
178	tim	699	output << (parameters)[i].zconsIndex << "\t" << (parameters)[i].zPos << endl;
179	tim	658
180			#ifdef IS_MPI
181			}
182			#endif
183			}