src/io/RestWriter.cpp

/*
 * Copyright (c) 2009 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */


#include <string>
#include <sstream>
#include <iostream>

#include "io/RestWriter.hpp"
#include "utils/simError.h"
#include "brains/SnapshotManager.hpp"
#ifdef IS_MPI
#include <mpi.h>
#endif

namespace OpenMD {
  RestWriter::RestWriter(SimInfo* info, const std::string& filename, 
                         std::vector<Restraint*> restraints ) : 
    info_(info){
    createRestFile_ = true;
    
#ifdef IS_MPI
    if(worldRank == 0){
#endif
  
      output_ = new std::ofstream(filename.c_str());
 
      if(!output_){
        sprintf( painCave.errMsg,
                 "Could not open %s for restraint output.\n", 
                 filename.c_str());
        painCave.isFatal = 1;
        simError();
      }

#ifdef IS_MPI
    }
#endif // is_mpi


#ifdef IS_MPI
    MPI_Status istatus;
#endif
    
#ifndef IS_MPI
         
    (*output_) << "#time\t";

    std::vector<Restraint*>::const_iterator resti;

    for(resti=restraints.begin(); resti != restraints.end(); ++resti){
      if ((*resti)->getPrintRestraint()) {
        
        std::string myName = (*resti)->getRestraintName();
        int myType = (*resti)->getRestraintType();
        
        (*output_) << myName << ":";
        
        if (myType & Restraint::rtDisplacement)
          (*output_) << "\tPosition(angstroms)\tEnergy(kcal/mol)";
        
        if (myType & Restraint::rtTwist)
          (*output_) << "\tTwistAngle(radians)\tEnergy(kcal/mol)";
        
        if (myType & Restraint::rtSwingX)
          (*output_) << "\tSwingXAngle(radians)\tEnergy(kcal/mol)";
          
        if (myType & Restraint::rtSwingY)
          (*output_) << "\tSwingYAngle(radians)\tEnergy(kcal/mol)";
      }
    }

    (*output_) << "\n";
    (*output_).flush();
    
#else
    
    std::string buffer;

    std::vector<Restraint*>::const_iterator resti;

    for(resti=restraints.begin(); resti != restraints.end(); ++resti){
      if ((*resti)->getPrintRestraint()) {
        
        std::string myName = (*resti)->getRestraintName();
        int myType = (*resti)->getRestraintType();

        buffer += (myName + ":");
        
        if (myType & Restraint::rtDisplacement)
          buffer += "\tPosition(angstroms)\tEnergy(kcal/mol)";
        
        if (myType & Restraint::rtTwist)
          buffer += "\tTwistAngle(radians)\tEnergy(kcal/mol)";
        
        if (myType & Restraint::rtSwingX)
          buffer += "\tSwingXAngle(radians)\tEnergy(kcal/mol)";
        
        if (myType & Restraint::rtSwingY)
          buffer += "\tSwingYAngle(radians)\tEnergy(kcal/mol)";
        
        buffer += "\n";
      }
    }
    
    const int masterNode = 0;
    
    if (worldRank == masterNode) {
      (*output_) << "#time\t";
      (*output_) << buffer;
      
      int nProc;
      MPI_Comm_size(MPI_COMM_WORLD, &nProc);
      for (int i = 1; i < nProc; ++i) {
        
        // receive the length of the string buffer that was
        // prepared by processor i
        
        int recvLength;
        MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
        char* recvBuffer = new char[recvLength];
        if (recvBuffer == NULL) {
        } else {
          MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, 
                   &istatus);
          (*output_) << recvBuffer;
          delete [] recvBuffer;
        }
      } 
      (*output_).flush();
    } else {
      int sendBufferLength = buffer.size() + 1;
      MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
      MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode,
               0, MPI_COMM_WORLD);
    }
    
#endif // is_mpi    
    
  }    
  
  void RestWriter::writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo) {
    
#ifdef IS_MPI
    MPI_Status istatus;
#endif
    
#ifndef IS_MPI
    (*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime();
    
    // output some information about the molecules
    std::vector<std::map<int, Restraint::RealPair> >::const_iterator i;
    std::map<int, Restraint::RealPair>::const_iterator j;
    
    for( i = restInfo.begin(); i != restInfo.end(); ++i){
      for(j = (*i).begin(); j != (*i).end(); ++j){                
        (*output_) << "\t" << (j->second).first << "\t" << (j->second).second;
      }
      (*output_) << std::endl;
    }
    (*output_).flush();
#else
    std::string buffer, first, second;
    std::stringstream ss;
    
    std::vector<std::map<int, Restraint::RealPair> >::const_iterator i;
    std::map<int, Restraint::RealPair>::const_iterator j;
    
    for( i = restInfo.begin(); i != restInfo.end(); ++i){
      for(j = (*i).begin(); j != (*i).end(); ++j){
        ss.clear(); 
        ss << (j->second).first;
        ss >> first;
        ss.clear();
        ss << (j->second).second;
        ss >> second;
        buffer += ("\t" + first + "\t" + second);       
      }
      buffer += "\n";     
    }
    
    const int masterNode = 0;
    
    if (worldRank == masterNode) {
      (*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime();
      (*output_) << buffer;
      
      int nProc;
      MPI_Comm_size(MPI_COMM_WORLD, &nProc);
      for (int i = 1; i < nProc; ++i) {
        
        // receive the length of the string buffer that was
        // prepared by processor i
        
        int recvLength;
        MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
        char* recvBuffer = new char[recvLength];
        if (recvBuffer == NULL) {
        } else {
          MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, 
                   &istatus);
          (*output_) << recvBuffer;
          
          delete [] recvBuffer;
        }
      } 
      (*output_).flush();
    } else {
      int sendBufferLength = buffer.size() + 1;
      MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
      MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode,
               0, MPI_COMM_WORLD);
    }
#endif // is_mpi
  }
  
  
  RestWriter::~RestWriter() {
    
#ifdef IS_MPI
    
    if (worldRank == 0) {
#endif // is_mpi
      if (createRestFile_){
        writeClosing(*output_);
        delete output_;
      }
#ifdef IS_MPI 
    }
#endif // is_mpi
  }
  
  void RestWriter::writeClosing(std::ostream& os) {
    os.flush();
  }
  
}// end namespace OpenMD

Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	8523 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	cli2	1360	* Copyright (c) 2009 The University of Notre Dame. All Rights Reserved.
3	chrisfen	417	*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	chrisfen	417	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chrisfen	417	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	chrisfen	417	*/
41
42	cli2	1360
43	cli2	1407	#include <string>
44			#include <sstream>
45	cli2	1360	#include <iostream>
46
47	chrisfen	993	#include "io/RestWriter.hpp"
48	chrisfen	417	#include "utils/simError.h"
49	cli2	1360	#include "brains/SnapshotManager.hpp"
50	chrisfen	993	#ifdef IS_MPI
51			#include <mpi.h>
52	cli2	1360	#endif
53	chrisfen	417
54	gezelter	1390	namespace OpenMD {
55	cli2	1360	RestWriter::RestWriter(SimInfo* info, const std::string& filename,
56			std::vector<Restraint*> restraints ) :
57			info_(info){
58	cli2	1407	createRestFile_ = true;
59
60	chrisfen	990	#ifdef IS_MPI
61	cli2	1360	if(worldRank == 0){
62			#endif
63	cli2	1407
64			output_ = new std::ofstream(filename.c_str());
65
66	cli2	1360	if(!output_){
67			sprintf( painCave.errMsg,
68			"Could not open %s for restraint output.\n",
69			filename.c_str());
70			painCave.isFatal = 1;
71			simError();
72			}
73
74	cli2	1407	#ifdef IS_MPI
75			}
76			#endif // is_mpi
77	cli2	1364
78	cli2	1407
79			#ifdef IS_MPI
80			MPI_Status istatus;
81			#endif
82
83			#ifndef IS_MPI
84
85			(*output_) << "#time\t";
86
87			std::vector<Restraint*>::const_iterator resti;
88
89			for(resti=restraints.begin(); resti != restraints.end(); ++resti){
90			if ((*resti)->getPrintRestraint()) {
91
92			std::string myName = (*resti)->getRestraintName();
93			int myType = (*resti)->getRestraintType();
94
95			(*output_) << myName << ":";
96
97			if (myType & Restraint::rtDisplacement)
98			(*output_) << "\tPosition(angstroms)\tEnergy(kcal/mol)";
99
100			if (myType & Restraint::rtTwist)
101			(*output_) << "\tTwistAngle(radians)\tEnergy(kcal/mol)";
102
103			if (myType & Restraint::rtSwingX)
104			(*output_) << "\tSwingXAngle(radians)\tEnergy(kcal/mol)";
105	cli2	1364
106	cli2	1407	if (myType & Restraint::rtSwingY)
107			(*output_) << "\tSwingYAngle(radians)\tEnergy(kcal/mol)";
108	cli2	1360	}
109	gezelter	507	}
110	cli2	1407
111			(*output_) << "\n";
112			(*output_).flush();
113
114			#else
115
116			std::string buffer;
117
118			std::vector<Restraint*>::const_iterator resti;
119
120			for(resti=restraints.begin(); resti != restraints.end(); ++resti){
121			if ((*resti)->getPrintRestraint()) {
122
123			std::string myName = (*resti)->getRestraintName();
124			int myType = (*resti)->getRestraintType();
125
126			buffer += (myName + ":");
127
128			if (myType & Restraint::rtDisplacement)
129			buffer += "\tPosition(angstroms)\tEnergy(kcal/mol)";
130
131			if (myType & Restraint::rtTwist)
132			buffer += "\tTwistAngle(radians)\tEnergy(kcal/mol)";
133
134			if (myType & Restraint::rtSwingX)
135			buffer += "\tSwingXAngle(radians)\tEnergy(kcal/mol)";
136
137			if (myType & Restraint::rtSwingY)
138			buffer += "\tSwingYAngle(radians)\tEnergy(kcal/mol)";
139
140			buffer += "\n";
141			}
142			}
143
144			const int masterNode = 0;
145
146			if (worldRank == masterNode) {
147			(*output_) << "#time\t";
148			(*output_) << buffer;
149
150			int nProc;
151			MPI_Comm_size(MPI_COMM_WORLD, &nProc);
152			for (int i = 1; i < nProc; ++i) {
153
154			// receive the length of the string buffer that was
155			// prepared by processor i
156
157			int recvLength;
158			MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
159			char* recvBuffer = new char[recvLength];
160			if (recvBuffer == NULL) {
161			} else {
162			MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD,
163			&istatus);
164			(*output_) << recvBuffer;
165			delete [] recvBuffer;
166			}
167			}
168			(*output_).flush();
169			} else {
170			int sendBufferLength = buffer.size() + 1;
171			MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
172			MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode,
173			0, MPI_COMM_WORLD);
174			}
175
176			#endif // is_mpi
177
178			}
179	cli2	1360
180	cli2	1407	void RestWriter::writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo) {
181
182	chrisfen	993	#ifdef IS_MPI
183	cli2	1407	MPI_Status istatus;
184	cli2	1360	#endif
185	chrisfen	417
186	cli2	1407	#ifndef IS_MPI
187			(*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime();
188
189	cli2	1360	// output some information about the molecules
190			std::vector<std::map<int, Restraint::RealPair> >::const_iterator i;
191			std::map<int, Restraint::RealPair>::const_iterator j;
192	cli2	1407
193	cli2	1360	for( i = restInfo.begin(); i != restInfo.end(); ++i){
194			for(j = (i).begin(); j != (i).end(); ++j){
195	cli2	1407	(*output_) << "\t" << (j->second).first << "\t" << (j->second).second;
196	chrisfen	417	}
197	cli2	1407	(*output_) << std::endl;
198	chrisfen	417	}
199	cli2	1407	(*output_).flush();
200			#else
201			std::string buffer, first, second;
202			std::stringstream ss;
203
204			std::vector<std::map<int, Restraint::RealPair> >::const_iterator i;
205			std::map<int, Restraint::RealPair>::const_iterator j;
206
207			for( i = restInfo.begin(); i != restInfo.end(); ++i){
208			for(j = (i).begin(); j != (i).end(); ++j){
209			ss.clear();
210			ss << (j->second).first;
211			ss >> first;
212			ss.clear();
213			ss << (j->second).second;
214			ss >> second;
215			buffer += ("\t" + first + "\t" + second);
216			}
217			buffer += "\n";
218			}
219
220			const int masterNode = 0;
221
222			if (worldRank == masterNode) {
223			(*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime();
224			(*output_) << buffer;
225
226			int nProc;
227			MPI_Comm_size(MPI_COMM_WORLD, &nProc);
228			for (int i = 1; i < nProc; ++i) {
229
230			// receive the length of the string buffer that was
231			// prepared by processor i
232
233			int recvLength;
234			MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
235			char* recvBuffer = new char[recvLength];
236			if (recvBuffer == NULL) {
237			} else {
238			MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD,
239			&istatus);
240			(*output_) << recvBuffer;
241
242			delete [] recvBuffer;
243			}
244			}
245			(*output_).flush();
246			} else {
247			int sendBufferLength = buffer.size() + 1;
248			MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
249			MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode,
250			0, MPI_COMM_WORLD);
251			}
252			#endif // is_mpi
253	chrisfen	417	}
254
255	cli2	1407
256			RestWriter::~RestWriter() {
257
258			#ifdef IS_MPI
259
260			if (worldRank == 0) {
261			#endif // is_mpi
262			if (createRestFile_){
263			writeClosing(*output_);
264			delete output_;
265			}
266			#ifdef IS_MPI
267			}
268			#endif // is_mpi
269			}
270
271			void RestWriter::writeClosing(std::ostream& os) {
272			os.flush();
273			}
274
275	gezelter	1390	}// end namespace OpenMD
276	cli2	1407