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){

#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] << 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;
  int localIndex;
  MPI_Status ierr;
  int tag = 0;
  
  if(worldRank == 0){
    
    int globalIndexOfCurMol;
    int *MolToProcMap;
    MolToProcMap = mpiSim->getMolToProcMap();
    
    for(int i = 0; i < 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_PRECISION, whichNode, tag, MPI_COMM_WORLD, &ierr);
        MPI_Recv(&pos, 1, MPI_DOUBLE_PRECISION, whichNode, tag, MPI_COMM_WORLD, &ierr);
      }

     output << globalIndexOfCurMol << "\t" << force << "\t" << pos << endl;
              
    } //End of Request Loop
    
    //Send ending request message to slave nodes    
    status = EndOfRequest;
    for(int i =1; i < mpiSim->getNumberProcessors(); 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_PRECISION, 0, tag, MPI_COMM_WORLD);    
           MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE_PRECISION, 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 < parameters->size(); i++)
      output << (*parameters)[i].zconsIndex << "\t" <<  (*parameters)[i].zPos << endl;

#ifdef IS_MPI
  }
#endif
}
Revision:	701
Committed:	Wed Aug 20 14:34:04 2003 UTC (20 years, 10 months ago) by tim
File size:	4091 byte(s)
Log Message:	reformmating ZConstraint and fixe bug of error msg printing
#	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			"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	701	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			void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos){
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			output << index[i] <<"\t" << fz[i] << "\t" << curZPos[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			int localIndex;
80			MPI_Status ierr;
81			int tag = 0;
82	tim	658
83	tim	699	if(worldRank == 0){
84	tim	658
85	tim	699	int globalIndexOfCurMol;
86			int *MolToProcMap;
87			MolToProcMap = mpiSim->getMolToProcMap();
88	tim	658
89	tim	699	for(int i = 0; i < parameters->size(); i++){
90	tim	658
91	tim	699	globalIndexOfCurMol = (*parameters)[i].zconsIndex;
92			whichNode = MolToProcMap[globalIndexOfCurMol];
93	tim	658
94	tim	699	if(whichNode == 0){
95	tim	658
96	tim	701	for(int j = 0; j < num; j++)
97			if(index[j] == globalIndexOfCurMol){
98			localIndex = j;
99			break;
100			}
101	tim	658
102	tim	701	force = fz[localIndex];
103			pos = curZPos[localIndex];
104
105	tim	699	}
106			else{
107			status = RequesPosAndForce;
108			MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
109	tim	701	MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD);
110	tim	699	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);
112			}
113	tim	658
114	tim	701	output << globalIndexOfCurMol << "\t" << force << "\t" << pos << endl;
115	tim	699
116			} //End of Request Loop
117	tim	658
118	tim	699	//Send ending request message to slave nodes
119			status = EndOfRequest;
120			for(int i =1; i < mpiSim->getNumberProcessors(); i++)
121			MPI_Send(&status, 1, MPI_INT, i, tag, MPI_COMM_WORLD);
122
123			}
124			else{
125
126			int whichMol;
127			bool done = false;
128
129			while (!done){
130
131			MPI_Recv(&status, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &ierr);
132	tim	658
133	tim	699	switch (status){
134
135	tim	701	case RequesPosAndForce :
136	tim	699
137	tim	701	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
149	tim	699	case EndOfRequest :
150
151	tim	701	done = true;
152			break;
153	tim	699	}
154
155	tim	658	}
156	tim	699
157	tim	658	}
158
159			#endif
160
161			}
162
163	tim	701	/*
164			*
165			*/
166	tim	699	void ZConsWriter::writeZPos(){
167	tim	658
168			#ifdef IS_MPI
169			if(worldRank == 0){
170			#endif
171
172	tim	701	output << parameters->size() << endl;
173	tim	658
174	tim	699	for(int i =0 ; i < parameters->size(); i++)
175			output << (parameters)[i].zconsIndex << "\t" << (parameters)[i].zPos << endl;
176	tim	658
177			#ifdef IS_MPI
178			}
179			#endif
180			}