src/io/DumpReader.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
  
#define _LARGEFILE_SOURCE64 
#define _FILE_OFFSET_BITS 64 
 
#ifdef IS_MPI 
#include <mpi.h> 
#endif
 
#include <sys/types.h> 
#include <sys/stat.h> 
 
#include <iostream> 
#include <math.h> 
 
#include <stdio.h> 
#include <stdlib.h> 
#include <string.h> 
 
#include "io/DumpReader.hpp" 
#include "primitives/Molecule.hpp" 
#include "utils/simError.h" 
#include "utils/MemoryUtils.hpp" 
#include "utils/StringTokenizer.hpp" 
#include "brains/Thermo.hpp"
 
 
namespace OpenMD { 
   
  DumpReader::DumpReader(SimInfo* info, const std::string& filename) 
    : info_(info), filename_(filename), isScanned_(false), nframes_(0), needCOMprops_(false) { 
    
#ifdef IS_MPI 
    
    if (worldRank == 0) { 
#endif 
      
      inFile_ = new std::ifstream(filename_.c_str(),   
                                  ifstream::in | ifstream::binary); 
      
      if (inFile_->fail()) { 
        sprintf(painCave.errMsg, 
                "DumpReader: Cannot open file: %s\n", 
                filename_.c_str()); 
        painCave.isFatal = 1; 
        simError(); 
      } 
      
#ifdef IS_MPI 
      
    } 
    
    strcpy(checkPointMsg, "Dump file opened for reading successfully."); 
    errorCheckPoint(); 
    
#endif 
    
    return; 
  } 
  
  DumpReader::~DumpReader() { 
    
#ifdef IS_MPI 
    
    if (worldRank == 0) { 
#endif 
      
      delete inFile_; 
      
#ifdef IS_MPI 
      
    } 
    
    strcpy(checkPointMsg, "Dump file closed successfully."); 
    errorCheckPoint(); 
    
#endif 
    
    return; 
  } 
  
  int DumpReader::getNFrames(void) { 
     
    if (!isScanned_) 
      scanFile(); 
     
    return nframes_; 
  } 
   
  void DumpReader::scanFile(void) { 

    std::streampos prevPos;
    std::streampos  currPos; 
    
#ifdef IS_MPI 
    
    if (worldRank == 0) { 
#endif // is_mpi 
      
      currPos = inFile_->tellg();
      prevPos = currPos;
      bool foundOpenSnapshotTag = false;
      bool foundClosedSnapshotTag = false;

      int lineNo = 0; 
      while(inFile_->getline(buffer, bufferSize)) {
        ++lineNo;
        
        std::string line = buffer;
        currPos = inFile_->tellg(); 
        if (line.find("<Snapshot>")!= std::string::npos) {
          if (foundOpenSnapshotTag) {
            sprintf(painCave.errMsg, 
                    "DumpReader:<Snapshot> is multiply nested at line %d in %s \n", lineNo, 
                    filename_.c_str()); 
            painCave.isFatal = 1; 
            simError();           
          }
          foundOpenSnapshotTag = true;
          foundClosedSnapshotTag = false;
          framePos_.push_back(prevPos);
          
        } else if (line.find("</Snapshot>") != std::string::npos){
          if (!foundOpenSnapshotTag) {
            sprintf(painCave.errMsg, 
                    "DumpReader:</Snapshot> appears before <Snapshot> at line %d in %s \n", lineNo, 
                    filename_.c_str()); 
            painCave.isFatal = 1; 
            simError(); 
          }
          
          if (foundClosedSnapshotTag) {
            sprintf(painCave.errMsg, 
                    "DumpReader:</Snapshot> appears multiply nested at line %d in %s \n", lineNo, 
                    filename_.c_str()); 
            painCave.isFatal = 1; 
            simError(); 
          }
          foundClosedSnapshotTag = true;
          foundOpenSnapshotTag = false;
        }
        prevPos = currPos;
      }
      
      // only found <Snapshot> for the last frame means the file is corrupted, we should discard
      // it and give a warning message
      if (foundOpenSnapshotTag) {
        sprintf(painCave.errMsg, 
                "DumpReader: last frame in %s is invalid\n", filename_.c_str()); 
        painCave.isFatal = 0; 
        simError();       
        framePos_.pop_back();
      }
      
      nframes_ = framePos_.size(); 
      
      if (nframes_ == 0) {
        sprintf(painCave.errMsg, 
                "DumpReader: %s does not contain a valid frame\n", filename_.c_str()); 
        painCave.isFatal = 1; 
        simError();      
      }
#ifdef IS_MPI 
    } 
     
    MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0); 
    
#endif // is_mpi 
    
    isScanned_ = true; 
  } 
   
  void DumpReader::readFrame(int whichFrame) { 
    if (!isScanned_) 
      scanFile(); 
         
    int storageLayout = info_->getSnapshotManager()->getStorageLayout(); 
     
    if (storageLayout & DataStorage::dslPosition) { 
      needPos_ = true; 
    } else { 
      needPos_ = false; 
    } 
     
    if (storageLayout & DataStorage::dslVelocity) { 
      needVel_ = true; 
    } else { 
      needVel_ = false; 
    } 
     
    if (storageLayout & DataStorage::dslAmat || 
        storageLayout & DataStorage::dslDipole || 
        storageLayout & DataStorage::dslQuadrupole) { 
      needQuaternion_ = true; 
    } else { 
      needQuaternion_ = false; 
    } 
     
    if (storageLayout & DataStorage::dslAngularMomentum) { 
      needAngMom_ = true; 
    } else { 
      needAngMom_ = false;     
    } 
     
    readSet(whichFrame); 

    if (needCOMprops_) {
      Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
      Thermo thermo(info_);
      Vector3d com;

      if (needPos_ && needVel_) {
        Vector3d comvel;
        Vector3d comw;
        thermo.getComAll(com, comvel);
        comw = thermo.getAngularMomentum();
      } else {
        com = thermo.getCom();
      }                    
    }
  } 
   
  void DumpReader::readSet(int whichFrame) {     
    std::string line;

#ifndef IS_MPI 
    inFile_->clear();  
    inFile_->seekg(framePos_[whichFrame]); 

    std::istream& inputStream = *inFile_;     

#else 
    int masterNode = 0;
    std::stringstream sstream;
    if (worldRank == masterNode) {
      std::string sendBuffer;

      inFile_->clear();  
      inFile_->seekg(framePos_[whichFrame]); 
      
      while (inFile_->getline(buffer, bufferSize)) {

        line = buffer;
        sendBuffer += line;
        sendBuffer += '\n';
        if (line.find("</Snapshot>") != std::string::npos) {
          break;
        }        
      }

      int sendBufferSize = sendBuffer.size();
      MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode);     
      MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, 
                            MPI::CHAR, masterNode);     
      
      sstream.str(sendBuffer);
    } else {
      int sendBufferSize;
      MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode);
      char * recvBuffer = new char[sendBufferSize+1];
      assert(recvBuffer);
      recvBuffer[sendBufferSize] = '\0';
      MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode);
      sstream.str(recvBuffer);
      delete [] recvBuffer;
    }      

    std::istream& inputStream = sstream;  
#endif

    inputStream.getline(buffer, bufferSize);

    line = buffer;
    if (line.find("<Snapshot>") == std::string::npos) {
      sprintf(painCave.errMsg, 
              "DumpReader Error: can not find <Snapshot>\n"); 
      painCave.isFatal = 1; 
      simError(); 
    } 
    
    //read frameData
    readFrameProperties(inputStream);

    //read StuntDoubles
    readStuntDoubles(inputStream);     

    inputStream.getline(buffer, bufferSize);
    line = buffer;

    if (line.find("<SiteData>") != std::string::npos) {
      //read SiteData
      readSiteData(inputStream);         
    } else {
      if (line.find("</Snapshot>") == std::string::npos) {
        sprintf(painCave.errMsg, 
                "DumpReader Error: can not find </Snapshot>\n"); 
        painCave.isFatal = 1; 
        simError(); 
      }        
    }
  } 
   
  void DumpReader::parseDumpLine(const std::string& line) { 

       
    StringTokenizer tokenizer(line); 
    int nTokens; 
     
    nTokens = tokenizer.countTokens(); 
     
    if (nTokens < 2) {  
      sprintf(painCave.errMsg, 
              "DumpReader Error: Not enough Tokens.\n%s\n", line.c_str()); 
      painCave.isFatal = 1; 
      simError(); 
    } 

    int index = tokenizer.nextTokenAsInt();
 
    StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);

    if (sd == NULL) {
      return;
    }
    std::string type = tokenizer.nextToken(); 
    int size = type.size();

    size_t found;
    
    if (needPos_) {
      found = type.find("p");      
      if (found == std::string::npos) {
        sprintf(painCave.errMsg, 
                "DumpReader Error: StuntDouble %d has no Position\n"
                "\tField (\"p\") specified.\n%s\n", index, 
                line.c_str());  
        painCave.isFatal = 1; 
        simError(); 
      }
    }
    
    if (sd->isDirectional()) {
      if (needQuaternion_) {
        found = type.find("q");      
        if (found == std::string::npos) {
          sprintf(painCave.errMsg, 
                  "DumpReader Error: Directional StuntDouble %d has no\n"
                  "\tQuaternion Field (\"q\") specified.\n%s\n", index, 
                  line.c_str());  
          painCave.isFatal = 1; 
          simError(); 
        }
      }      
    }

    for(int i = 0; i < size; ++i) {
      switch(type[i]) {
        
        case 'p': {
            Vector3d pos;
            pos[0] = tokenizer.nextTokenAsDouble(); 
            pos[1] = tokenizer.nextTokenAsDouble(); 
            pos[2] = tokenizer.nextTokenAsDouble(); 
            if (needPos_) { 
              sd->setPos(pos); 
            }             
            break;
        }
        case 'v' : {
            Vector3d vel;
            vel[0] = tokenizer.nextTokenAsDouble(); 
            vel[1] = tokenizer.nextTokenAsDouble(); 
            vel[2] = tokenizer.nextTokenAsDouble(); 
            if (needVel_) { 
              sd->setVel(vel); 
            } 
            break;
        }

        case 'q' : {
           Quat4d q;
           if (sd->isDirectional()) { 
              
             q[0] = tokenizer.nextTokenAsDouble(); 
             q[1] = tokenizer.nextTokenAsDouble(); 
             q[2] = tokenizer.nextTokenAsDouble(); 
             q[3] = tokenizer.nextTokenAsDouble(); 
              
             RealType qlen = q.length(); 
             if (qlen < OpenMD::epsilon) { //check quaternion is not equal to 0 
                
               sprintf(painCave.errMsg, 
                       "DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2) ~ 0\n"); 
               painCave.isFatal = 1; 
               simError(); 
                
             }  
              
             q.normalize(); 
             if (needQuaternion_) {            
               sd->setQ(q); 
             }               
           }            
           break;
        }  
        case 'j' : {
          Vector3d ji;
          if (sd->isDirectional()) {
             ji[0] = tokenizer.nextTokenAsDouble(); 
             ji[1] = tokenizer.nextTokenAsDouble(); 
             ji[2] = tokenizer.nextTokenAsDouble(); 
             if (needAngMom_) { 
               sd->setJ(ji); 
             } 
          }
          break;
        }  
        case 'f': {

          Vector3d force;
          force[0] = tokenizer.nextTokenAsDouble(); 
          force[1] = tokenizer.nextTokenAsDouble(); 
          force[2] = tokenizer.nextTokenAsDouble();           
          sd->setFrc(force); 
          break;
        }
        case 't' : {

           Vector3d torque;
           torque[0] = tokenizer.nextTokenAsDouble(); 
           torque[1] = tokenizer.nextTokenAsDouble(); 
           torque[2] = tokenizer.nextTokenAsDouble();           
           sd->setTrq(torque);          
           break;
        }
        case 'u' : {

           RealType particlePot;
           particlePot = tokenizer.nextTokenAsDouble(); 
           sd->setParticlePot(particlePot);          
           break;
        }
        case 'c' : {

           RealType flucQPos;
           flucQPos = tokenizer.nextTokenAsDouble(); 
           sd->setFlucQPos(flucQPos);          
           break;
        }
        case 'w' : {

           RealType flucQVel;
           flucQVel = tokenizer.nextTokenAsDouble(); 
           sd->setFlucQVel(flucQVel);          
           break;
        }
        case 'g' : {

           RealType flucQFrc;
           flucQFrc = tokenizer.nextTokenAsDouble(); 
           sd->setFlucQFrc(flucQFrc);          
           break;
        }
        case 'e' : {

           Vector3d eField;
           eField[0] = tokenizer.nextTokenAsDouble(); 
           eField[1] = tokenizer.nextTokenAsDouble(); 
           eField[2] = tokenizer.nextTokenAsDouble();           
           sd->setElectricField(eField);          
           break;
        }
        default: {
               sprintf(painCave.errMsg, 
                       "DumpReader Error: %s is an unrecognized type\n", type.c_str()); 
               painCave.isFatal = 1; 
               simError(); 
          break;   
        }

      }
    }
  } 
   

  void DumpReader::parseSiteLine(const std::string& line) { 

    StringTokenizer tokenizer(line); 
    int nTokens; 
         
    nTokens = tokenizer.countTokens(); 
     
    if (nTokens < 2) {  
      sprintf(painCave.errMsg, 
              "DumpReader Error: Not enough Tokens.\n%s\n", line.c_str()); 
      painCave.isFatal = 1; 
      simError(); 
    } 

    /**
     * The first token is the global integrable object index.
     */

    int index = tokenizer.nextTokenAsInt();
    StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);
    if (sd == NULL) {
      return;
    }

    /**
     * Test to see if the next token is an integer or not.  If not,
     * we've got data on the integrable object itself.  If there is an
     * integer, we're parsing data for a site on a rigid body.
     */

    std::string indexTest = tokenizer.peekNextToken();
    std::istringstream i(indexTest);
    int siteIndex;
    if (i >> siteIndex) {
      // chew up this token and parse as an int:
      siteIndex = tokenizer.nextTokenAsInt();

      if (sd->isRigidBody()) {
        RigidBody* rb = static_cast<RigidBody*>(sd);
        sd = rb->getAtoms()[siteIndex];
      }
    }

    /**
     * The next token contains information on what follows.
     */
    std::string type = tokenizer.nextToken(); 
    int size = type.size();
    
    for(int i = 0; i < size; ++i) {
      switch(type[i]) {
        
      case 'u' : {
        
        RealType particlePot;
        particlePot = tokenizer.nextTokenAsDouble(); 
        sd->setParticlePot(particlePot);
        break;
      }
      case 'c' : {
        
        RealType flucQPos;
        flucQPos = tokenizer.nextTokenAsDouble(); 
        sd->setFlucQPos(flucQPos);
        break;
      }
      case 'w' : {
        
        RealType flucQVel;
        flucQVel = tokenizer.nextTokenAsDouble(); 
        sd->setFlucQVel(flucQVel);
        break;
      }
      case 'g' : {
        
        RealType flucQFrc;
        flucQFrc = tokenizer.nextTokenAsDouble(); 
        sd->setFlucQFrc(flucQFrc);
        break;
      }
      case 'e' : {
        
        Vector3d eField;
        eField[0] = tokenizer.nextTokenAsDouble(); 
        eField[1] = tokenizer.nextTokenAsDouble(); 
        eField[2] = tokenizer.nextTokenAsDouble();  
        sd->setElectricField(eField);          
        break;
      }
      default: {
        sprintf(painCave.errMsg, 
                "DumpReader Error: %s is an unrecognized type\n", type.c_str()); 
        painCave.isFatal = 1; 
        simError(); 
        break;   
      }
      }
    }    
  } 
  
  
  void  DumpReader::readStuntDoubles(std::istream& inputStream) {
    
    inputStream.getline(buffer, bufferSize);
    std::string line(buffer);
    
    if (line.find("<StuntDoubles>") == std::string::npos) {
      sprintf(painCave.errMsg, 
              "DumpReader Error: Missing <StuntDoubles>\n"); 
      painCave.isFatal = 1; 
      simError(); 
    }

    while(inputStream.getline(buffer, bufferSize)) {
      line = buffer;
      
      if(line.find("</StuntDoubles>") != std::string::npos) {
        break;
      }

      parseDumpLine(line);
    }
  
  }

  void  DumpReader::readSiteData(std::istream& inputStream) {

    std::string line(buffer);

    // We already found the starting <SiteData> tag or we wouldn't be
    // here, so just start parsing until we get to the ending
    // </SiteData> tag:
    
    while(inputStream.getline(buffer, bufferSize)) {
      line = buffer;
      
      if(line.find("</SiteData>") != std::string::npos) {
        break;
      }

      parseSiteLine(line);
    }
  
  }

  void DumpReader::readFrameProperties(std::istream& inputStream) {

    Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
    inputStream.getline(buffer, bufferSize);
    std::string line(buffer);

    if (line.find("<FrameData>") == std::string::npos) {
      sprintf(painCave.errMsg, 
              "DumpReader Error: Missing <FrameData>\n"); 
      painCave.isFatal = 1; 
      simError(); 
    }

    while(inputStream.getline(buffer, bufferSize)) {
      line = buffer;
      
      if(line.find("</FrameData>") != std::string::npos) {
        break;
      }
      
      StringTokenizer tokenizer(line, " ;\t\n\r{}:,");
      if (!tokenizer.hasMoreTokens()) {
        sprintf(painCave.errMsg, 
                "DumpReader Error: Not enough Tokens.\n%s\n", line.c_str()); 
        painCave.isFatal = 1; 
        simError();      
      }

      std::string propertyName = tokenizer.nextToken();
      if (propertyName == "Time") {
        RealType currTime = tokenizer.nextTokenAsDouble(); 
        s->setTime(currTime); 
      } else if (propertyName == "Hmat"){
        Mat3x3d hmat;
        hmat(0, 0) = tokenizer.nextTokenAsDouble(); 
        hmat(0, 1) = tokenizer.nextTokenAsDouble(); 
        hmat(0, 2) = tokenizer.nextTokenAsDouble(); 
        hmat(1, 0) = tokenizer.nextTokenAsDouble(); 
        hmat(1, 1) = tokenizer.nextTokenAsDouble(); 
        hmat(1, 2) = tokenizer.nextTokenAsDouble(); 
        hmat(2, 0) = tokenizer.nextTokenAsDouble(); 
        hmat(2, 1) = tokenizer.nextTokenAsDouble(); 
        hmat(2, 2) = tokenizer.nextTokenAsDouble(); 
        s->setHmat(hmat);      
      } else if (propertyName == "Thermostat") {
        pair<RealType, RealType> thermostat;
        thermostat.first = tokenizer.nextTokenAsDouble();
        thermostat.second = tokenizer.nextTokenAsDouble();
        s->setThermostat(thermostat); 
     } else if (propertyName == "Barostat") {
        Mat3x3d eta;
        eta(0, 0) = tokenizer.nextTokenAsDouble(); 
        eta(0, 1) = tokenizer.nextTokenAsDouble(); 
        eta(0, 2) = tokenizer.nextTokenAsDouble(); 
        eta(1, 0) = tokenizer.nextTokenAsDouble(); 
        eta(1, 1) = tokenizer.nextTokenAsDouble(); 
        eta(1, 2) = tokenizer.nextTokenAsDouble(); 
        eta(2, 0) = tokenizer.nextTokenAsDouble(); 
        eta(2, 1) = tokenizer.nextTokenAsDouble(); 
        eta(2, 2) = tokenizer.nextTokenAsDouble(); 
        s->setBarostat(eta); 
      } else {
        sprintf(painCave.errMsg, 
                "DumpReader Error: %s is an invalid property in <FrameData>\n", propertyName.c_str()); 
        painCave.isFatal = 0; 
        simError();         
      }
      
    }

  }

   
}//end namespace OpenMD 
Revision:	1964
Committed:	Thu Jan 16 16:00:43 2014 UTC (11 years, 3 months ago) by gezelter
File size:	21424 byte(s)
Log Message:	Fixing some leaks
#	User	Rev	Content
1	gezelter	1390	/*
2			* Copyright (c) 2009 The University of Notre Dame. All Rights Reserved.
3			*
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			* 1. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* 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			*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1390	*/
42	chrisfen	721
43			#define _LARGEFILE_SOURCE64
44			#define _FILE_OFFSET_BITS 64
45
46	gezelter	1938	#ifdef IS_MPI
47			#include <mpi.h>
48			#endif
49
50	chrisfen	721	#include <sys/types.h>
51			#include <sys/stat.h>
52
53			#include <iostream>
54			#include <math.h>
55
56			#include <stdio.h>
57			#include <stdlib.h>
58			#include <string.h>
59
60			#include "io/DumpReader.hpp"
61			#include "primitives/Molecule.hpp"
62			#include "utils/simError.h"
63			#include "utils/MemoryUtils.hpp"
64			#include "utils/StringTokenizer.hpp"
65	gezelter	1782	#include "brains/Thermo.hpp"
66	chrisfen	721
67
68	gezelter	1390	namespace OpenMD {
69	chrisfen	721
70			DumpReader::DumpReader(SimInfo* info, const std::string& filename)
71	gezelter	1104	: info_(info), filename_(filename), isScanned_(false), nframes_(0), needCOMprops_(false) {
72	chrisfen	996
73	chrisfen	721	#ifdef IS_MPI
74	chrisfen	996
75			if (worldRank == 0) {
76	chrisfen	721	#endif
77	chrisfen	996
78	gezelter	1790	inFile_ = new std::ifstream(filename_.c_str(),
79			ifstream::in \| ifstream::binary);
80	chrisfen	996
81			if (inFile_->fail()) {
82			sprintf(painCave.errMsg,
83			"DumpReader: Cannot open file: %s\n",
84			filename_.c_str());
85			painCave.isFatal = 1;
86			simError();
87			}
88
89	chrisfen	721	#ifdef IS_MPI
90	chrisfen	996
91			}
92
93			strcpy(checkPointMsg, "Dump file opened for reading successfully.");
94	gezelter	1241	errorCheckPoint();
95	chrisfen	996
96	chrisfen	721	#endif
97	chrisfen	996
98			return;
99			}
100
101	chrisfen	721	DumpReader::~DumpReader() {
102	chrisfen	996
103	chrisfen	721	#ifdef IS_MPI
104	chrisfen	996
105	chrisfen	721	if (worldRank == 0) {
106			#endif
107	chrisfen	996
108	chrisfen	721	delete inFile_;
109	chrisfen	996
110	chrisfen	721	#ifdef IS_MPI
111	chrisfen	996
112	chrisfen	721	}
113	chrisfen	996
114	chrisfen	721	strcpy(checkPointMsg, "Dump file closed successfully.");
115	gezelter	1241	errorCheckPoint();
116	chrisfen	996
117	chrisfen	721	#endif
118	chrisfen	996
119	chrisfen	721	return;
120			}
121	chrisfen	996
122	chrisfen	721	int DumpReader::getNFrames(void) {
123
124			if (!isScanned_)
125			scanFile();
126
127			return nframes_;
128			}
129
130			void DumpReader::scanFile(void) {
131	gezelter	1879
132	tim	1024	std::streampos prevPos;
133	chrisfen	721	std::streampos currPos;
134	tim	1024
135	chrisfen	721	#ifdef IS_MPI
136	tim	1024
137	chrisfen	721	if (worldRank == 0) {
138			#endif // is_mpi
139	tim	1024
140			currPos = inFile_->tellg();
141			prevPos = currPos;
142			bool foundOpenSnapshotTag = false;
143			bool foundClosedSnapshotTag = false;
144	gezelter	1793
145	gezelter	1879	int lineNo = 0;
146	tim	1024	while(inFile_->getline(buffer, bufferSize)) {
147			++lineNo;
148
149			std::string line = buffer;
150			currPos = inFile_->tellg();
151			if (line.find("<Snapshot>")!= std::string::npos) {
152			if (foundOpenSnapshotTag) {
153	chrisfen	721	sprintf(painCave.errMsg,
154	tim	1024	"DumpReader:<Snapshot> is multiply nested at line %d in %s \n", lineNo,
155			filename_.c_str());
156	chrisfen	721	painCave.isFatal = 1;
157	tim	1024	simError();
158			}
159			foundOpenSnapshotTag = true;
160			foundClosedSnapshotTag = false;
161			framePos_.push_back(prevPos);
162
163			} else if (line.find("</Snapshot>") != std::string::npos){
164			if (!foundOpenSnapshotTag) {
165			sprintf(painCave.errMsg,
166			"DumpReader:</Snapshot> appears before <Snapshot> at line %d in %s \n", lineNo,
167			filename_.c_str());
168			painCave.isFatal = 1;
169	chrisfen	721	simError();
170	tim	1024	}
171
172			if (foundClosedSnapshotTag) {
173			sprintf(painCave.errMsg,
174			"DumpReader:</Snapshot> appears multiply nested at line %d in %s \n", lineNo,
175			filename_.c_str());
176			painCave.isFatal = 1;
177			simError();
178			}
179			foundClosedSnapshotTag = true;
180			foundOpenSnapshotTag = false;
181			}
182			prevPos = currPos;
183			}
184
185			// only found <Snapshot> for the last frame means the file is corrupted, we should discard
186			// it and give a warning message
187			if (foundOpenSnapshotTag) {
188			sprintf(painCave.errMsg,
189			"DumpReader: last frame in %s is invalid\n", filename_.c_str());
190			painCave.isFatal = 0;
191			simError();
192			framePos_.pop_back();
193			}
194
195	chrisfen	721	nframes_ = framePos_.size();
196	tim	1024
197			if (nframes_ == 0) {
198			sprintf(painCave.errMsg,
199			"DumpReader: %s does not contain a valid frame\n", filename_.c_str());
200			painCave.isFatal = 1;
201			simError();
202			}
203	chrisfen	721	#ifdef IS_MPI
204			}
205
206	gezelter	1796	MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0);
207	tim	1024
208	chrisfen	721	#endif // is_mpi
209	tim	1024
210	chrisfen	721	isScanned_ = true;
211			}
212
213			void DumpReader::readFrame(int whichFrame) {
214			if (!isScanned_)
215			scanFile();
216
217			int storageLayout = info_->getSnapshotManager()->getStorageLayout();
218
219			if (storageLayout & DataStorage::dslPosition) {
220			needPos_ = true;
221			} else {
222			needPos_ = false;
223			}
224
225			if (storageLayout & DataStorage::dslVelocity) {
226			needVel_ = true;
227			} else {
228			needVel_ = false;
229			}
230
231	gezelter	1879	if (storageLayout & DataStorage::dslAmat \|\|
232			storageLayout & DataStorage::dslDipole \|\|
233			storageLayout & DataStorage::dslQuadrupole) {
234	chrisfen	721	needQuaternion_ = true;
235			} else {
236			needQuaternion_ = false;
237			}
238
239			if (storageLayout & DataStorage::dslAngularMomentum) {
240			needAngMom_ = true;
241			} else {
242			needAngMom_ = false;
243			}
244
245			readSet(whichFrame);
246	gezelter	1104
247			if (needCOMprops_) {
248			Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
249	gezelter	1782	Thermo thermo(info_);
250	gezelter	1104	Vector3d com;
251	gezelter	1782
252			if (needPos_ && needVel_) {
253			Vector3d comvel;
254			Vector3d comw;
255			thermo.getComAll(com, comvel);
256			comw = thermo.getAngularMomentum();
257			} else {
258			com = thermo.getCom();
259			}
260	gezelter	1104	}
261	chrisfen	721	}
262
263	tim	1024	void DumpReader::readSet(int whichFrame) {
264			std::string line;
265
266	chrisfen	721	#ifndef IS_MPI
267			inFile_->clear();
268			inFile_->seekg(framePos_[whichFrame]);
269	tim	1024
270			std::istream& inputStream = *inFile_;
271
272			#else
273			int masterNode = 0;
274			std::stringstream sstream;
275			if (worldRank == masterNode) {
276			std::string sendBuffer;
277
278			inFile_->clear();
279			inFile_->seekg(framePos_[whichFrame]);
280
281			while (inFile_->getline(buffer, bufferSize)) {
282
283			line = buffer;
284			sendBuffer += line;
285			sendBuffer += '\n';
286			if (line.find("</Snapshot>") != std::string::npos) {
287			break;
288			}
289			}
290
291			int sendBufferSize = sendBuffer.size();
292	gezelter	1796	MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode);
293			MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize,
294			MPI::CHAR, masterNode);
295	tim	1024
296			sstream.str(sendBuffer);
297			} else {
298			int sendBufferSize;
299	gezelter	1796	MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode);
300	tim	1024	char * recvBuffer = new char[sendBufferSize+1];
301	gezelter	1313	assert(recvBuffer);
302			recvBuffer[sendBufferSize] = '\0';
303	gezelter	1796	MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode);
304	tim	1024	sstream.str(recvBuffer);
305	gezelter	1313	delete [] recvBuffer;
306	tim	1024	}
307
308			std::istream& inputStream = sstream;
309			#endif
310
311			inputStream.getline(buffer, bufferSize);
312
313			line = buffer;
314			if (line.find("<Snapshot>") == std::string::npos) {
315	chrisfen	721	sprintf(painCave.errMsg,
316	tim	1024	"DumpReader Error: can not find <Snapshot>\n");
317	chrisfen	721	painCave.isFatal = 1;
318			simError();
319			}
320	tim	1024
321			//read frameData
322			readFrameProperties(inputStream);
323
324			//read StuntDoubles
325			readStuntDoubles(inputStream);
326
327			inputStream.getline(buffer, bufferSize);
328			line = buffer;
329	gezelter	1782
330			if (line.find("<SiteData>") != std::string::npos) {
331			//read SiteData
332			readSiteData(inputStream);
333			} else {
334			if (line.find("</Snapshot>") == std::string::npos) {
335			sprintf(painCave.errMsg,
336			"DumpReader Error: can not find </Snapshot>\n");
337			painCave.isFatal = 1;
338			simError();
339			}
340			}
341	chrisfen	721	}
342
343	tim	1024	void DumpReader::parseDumpLine(const std::string& line) {
344
345
346	chrisfen	721	StringTokenizer tokenizer(line);
347			int nTokens;
348
349			nTokens = tokenizer.countTokens();
350
351	gezelter	1450	if (nTokens < 2) {
352	chrisfen	721	sprintf(painCave.errMsg,
353	tim	1024	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
354	chrisfen	721	painCave.isFatal = 1;
355			simError();
356			}
357	tim	1024
358			int index = tokenizer.nextTokenAsInt();
359
360	gezelter	1782	StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);
361	tim	1024
362	gezelter	1782	if (sd == NULL) {
363	tim	1024	return;
364			}
365			std::string type = tokenizer.nextToken();
366			int size = type.size();
367	gezelter	1037
368	gezelter	1450	size_t found;
369
370			if (needPos_) {
371			found = type.find("p");
372			if (found == std::string::npos) {
373			sprintf(painCave.errMsg,
374			"DumpReader Error: StuntDouble %d has no Position\n"
375			"\tField (\"p\") specified.\n%s\n", index,
376			line.c_str());
377			painCave.isFatal = 1;
378			simError();
379			}
380			}
381
382	gezelter	1782	if (sd->isDirectional()) {
383	gezelter	1450	if (needQuaternion_) {
384			found = type.find("q");
385			if (found == std::string::npos) {
386			sprintf(painCave.errMsg,
387			"DumpReader Error: Directional StuntDouble %d has no\n"
388			"\tQuaternion Field (\"q\") specified.\n%s\n", index,
389			line.c_str());
390			painCave.isFatal = 1;
391			simError();
392			}
393			}
394			}
395
396	tim	1024	for(int i = 0; i < size; ++i) {
397			switch(type[i]) {
398
399			case 'p': {
400			Vector3d pos;
401			pos[0] = tokenizer.nextTokenAsDouble();
402			pos[1] = tokenizer.nextTokenAsDouble();
403			pos[2] = tokenizer.nextTokenAsDouble();
404			if (needPos_) {
405	gezelter	1782	sd->setPos(pos);
406	tim	1024	}
407			break;
408			}
409			case 'v' : {
410			Vector3d vel;
411			vel[0] = tokenizer.nextTokenAsDouble();
412			vel[1] = tokenizer.nextTokenAsDouble();
413			vel[2] = tokenizer.nextTokenAsDouble();
414			if (needVel_) {
415	gezelter	1782	sd->setVel(vel);
416	tim	1024	}
417			break;
418			}
419
420			case 'q' : {
421			Quat4d q;
422	gezelter	1782	if (sd->isDirectional()) {
423	tim	1024
424			q[0] = tokenizer.nextTokenAsDouble();
425			q[1] = tokenizer.nextTokenAsDouble();
426			q[2] = tokenizer.nextTokenAsDouble();
427			q[3] = tokenizer.nextTokenAsDouble();
428
429			RealType qlen = q.length();
430	gezelter	1390	if (qlen < OpenMD::epsilon) { //check quaternion is not equal to 0
431	tim	1024
432			sprintf(painCave.errMsg,
433			"DumpReader Error: initial quaternion error (q0^2 + q1^2 + q2^2 + q3^2) ~ 0\n");
434			painCave.isFatal = 1;
435			simError();
436
437			}
438
439			q.normalize();
440			if (needQuaternion_) {
441	gezelter	1782	sd->setQ(q);
442	tim	1024	}
443			}
444			break;
445			}
446			case 'j' : {
447			Vector3d ji;
448	gezelter	1782	if (sd->isDirectional()) {
449	tim	1024	ji[0] = tokenizer.nextTokenAsDouble();
450			ji[1] = tokenizer.nextTokenAsDouble();
451			ji[2] = tokenizer.nextTokenAsDouble();
452			if (needAngMom_) {
453	gezelter	1782	sd->setJ(ji);
454	tim	1024	}
455			}
456	gezelter	1037	break;
457	tim	1024	}
458			case 'f': {
459
460			Vector3d force;
461			force[0] = tokenizer.nextTokenAsDouble();
462			force[1] = tokenizer.nextTokenAsDouble();
463			force[2] = tokenizer.nextTokenAsDouble();
464	gezelter	1782	sd->setFrc(force);
465	tim	1024	break;
466			}
467			case 't' : {
468
469			Vector3d torque;
470			torque[0] = tokenizer.nextTokenAsDouble();
471			torque[1] = tokenizer.nextTokenAsDouble();
472			torque[2] = tokenizer.nextTokenAsDouble();
473	gezelter	1782	sd->setTrq(torque);
474	tim	1024	break;
475			}
476	gezelter	1610	case 'u' : {
477
478			RealType particlePot;
479			particlePot = tokenizer.nextTokenAsDouble();
480	gezelter	1782	sd->setParticlePot(particlePot);
481	gezelter	1610	break;
482			}
483	gezelter	1782	case 'c' : {
484
485			RealType flucQPos;
486			flucQPos = tokenizer.nextTokenAsDouble();
487			sd->setFlucQPos(flucQPos);
488			break;
489			}
490			case 'w' : {
491
492			RealType flucQVel;
493			flucQVel = tokenizer.nextTokenAsDouble();
494			sd->setFlucQVel(flucQVel);
495			break;
496			}
497			case 'g' : {
498
499			RealType flucQFrc;
500			flucQFrc = tokenizer.nextTokenAsDouble();
501			sd->setFlucQFrc(flucQFrc);
502			break;
503			}
504			case 'e' : {
505
506			Vector3d eField;
507			eField[0] = tokenizer.nextTokenAsDouble();
508			eField[1] = tokenizer.nextTokenAsDouble();
509			eField[2] = tokenizer.nextTokenAsDouble();
510			sd->setElectricField(eField);
511			break;
512			}
513	tim	1024	default: {
514			sprintf(painCave.errMsg,
515			"DumpReader Error: %s is an unrecognized type\n", type.c_str());
516			painCave.isFatal = 1;
517			simError();
518			break;
519			}
520
521			}
522			}
523			}
524
525
526	gezelter	1782	void DumpReader::parseSiteLine(const std::string& line) {
527
528			StringTokenizer tokenizer(line);
529			int nTokens;
530	gezelter	1879
531	gezelter	1782	nTokens = tokenizer.countTokens();
532
533			if (nTokens < 2) {
534			sprintf(painCave.errMsg,
535			"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
536			painCave.isFatal = 1;
537			simError();
538			}
539
540			/**
541			* The first token is the global integrable object index.
542			*/
543
544			int index = tokenizer.nextTokenAsInt();
545			StuntDouble* sd = info_->getIOIndexToIntegrableObject(index);
546			if (sd == NULL) {
547			return;
548			}
549
550			/**
551			* Test to see if the next token is an integer or not. If not,
552			* we've got data on the integrable object itself. If there is an
553			* integer, we're parsing data for a site on a rigid body.
554			*/
555
556			std::string indexTest = tokenizer.peekNextToken();
557			std::istringstream i(indexTest);
558			int siteIndex;
559			if (i >> siteIndex) {
560			// chew up this token and parse as an int:
561			siteIndex = tokenizer.nextTokenAsInt();
562	gezelter	1897
563			if (sd->isRigidBody()) {
564			RigidBody* rb = static_cast<RigidBody*>(sd);
565			sd = rb->getAtoms()[siteIndex];
566			}
567	gezelter	1782	}
568
569			/**
570			* The next token contains information on what follows.
571			*/
572			std::string type = tokenizer.nextToken();
573			int size = type.size();
574
575			for(int i = 0; i < size; ++i) {
576			switch(type[i]) {
577
578			case 'u' : {
579
580			RealType particlePot;
581			particlePot = tokenizer.nextTokenAsDouble();
582			sd->setParticlePot(particlePot);
583			break;
584			}
585			case 'c' : {
586
587			RealType flucQPos;
588			flucQPos = tokenizer.nextTokenAsDouble();
589			sd->setFlucQPos(flucQPos);
590			break;
591			}
592			case 'w' : {
593
594			RealType flucQVel;
595			flucQVel = tokenizer.nextTokenAsDouble();
596			sd->setFlucQVel(flucQVel);
597			break;
598			}
599			case 'g' : {
600
601			RealType flucQFrc;
602			flucQFrc = tokenizer.nextTokenAsDouble();
603			sd->setFlucQFrc(flucQFrc);
604			break;
605			}
606			case 'e' : {
607
608			Vector3d eField;
609			eField[0] = tokenizer.nextTokenAsDouble();
610			eField[1] = tokenizer.nextTokenAsDouble();
611			eField[2] = tokenizer.nextTokenAsDouble();
612			sd->setElectricField(eField);
613			break;
614			}
615			default: {
616			sprintf(painCave.errMsg,
617			"DumpReader Error: %s is an unrecognized type\n", type.c_str());
618			painCave.isFatal = 1;
619			simError();
620			break;
621			}
622			}
623			}
624			}
625
626
627	tim	1024	void DumpReader::readStuntDoubles(std::istream& inputStream) {
628	gezelter	1782
629	tim	1024	inputStream.getline(buffer, bufferSize);
630			std::string line(buffer);
631
632			if (line.find("<StuntDoubles>") == std::string::npos) {
633	chrisfen	721	sprintf(painCave.errMsg,
634	tim	1024	"DumpReader Error: Missing <StuntDoubles>\n");
635	chrisfen	721	painCave.isFatal = 1;
636	tim	1024	simError();
637			}
638
639			while(inputStream.getline(buffer, bufferSize)) {
640			line = buffer;
641
642			if(line.find("</StuntDoubles>") != std::string::npos) {
643			break;
644			}
645
646			parseDumpLine(line);
647			}
648
649			}
650
651	gezelter	1782	void DumpReader::readSiteData(std::istream& inputStream) {
652
653			std::string line(buffer);
654	gezelter	1879
655			// We already found the starting <SiteData> tag or we wouldn't be
656			// here, so just start parsing until we get to the ending
657			// </SiteData> tag:
658	gezelter	1782
659			while(inputStream.getline(buffer, bufferSize)) {
660			line = buffer;
661
662			if(line.find("</SiteData>") != std::string::npos) {
663			break;
664			}
665
666			parseSiteLine(line);
667			}
668
669			}
670
671	tim	1024	void DumpReader::readFrameProperties(std::istream& inputStream) {
672
673			Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot();
674			inputStream.getline(buffer, bufferSize);
675			std::string line(buffer);
676
677			if (line.find("<FrameData>") == std::string::npos) {
678			sprintf(painCave.errMsg,
679			"DumpReader Error: Missing <FrameData>\n");
680			painCave.isFatal = 1;
681			simError();
682			}
683
684			while(inputStream.getline(buffer, bufferSize)) {
685			line = buffer;
686
687			if(line.find("</FrameData>") != std::string::npos) {
688			break;
689			}
690
691			StringTokenizer tokenizer(line, " ;\t\n\r{}:,");
692			if (!tokenizer.hasMoreTokens()) {
693	chrisfen	721	sprintf(painCave.errMsg,
694	tim	1024	"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str());
695	chrisfen	721	painCave.isFatal = 1;
696	tim	1024	simError();
697			}
698
699			std::string propertyName = tokenizer.nextToken();
700			if (propertyName == "Time") {
701			RealType currTime = tokenizer.nextTokenAsDouble();
702			s->setTime(currTime);
703			} else if (propertyName == "Hmat"){
704			Mat3x3d hmat;
705			hmat(0, 0) = tokenizer.nextTokenAsDouble();
706			hmat(0, 1) = tokenizer.nextTokenAsDouble();
707			hmat(0, 2) = tokenizer.nextTokenAsDouble();
708			hmat(1, 0) = tokenizer.nextTokenAsDouble();
709			hmat(1, 1) = tokenizer.nextTokenAsDouble();
710			hmat(1, 2) = tokenizer.nextTokenAsDouble();
711			hmat(2, 0) = tokenizer.nextTokenAsDouble();
712			hmat(2, 1) = tokenizer.nextTokenAsDouble();
713			hmat(2, 2) = tokenizer.nextTokenAsDouble();
714			s->setHmat(hmat);
715			} else if (propertyName == "Thermostat") {
716	gezelter	1782	pair<RealType, RealType> thermostat;
717			thermostat.first = tokenizer.nextTokenAsDouble();
718			thermostat.second = tokenizer.nextTokenAsDouble();
719			s->setThermostat(thermostat);
720	tim	1024	} else if (propertyName == "Barostat") {
721			Mat3x3d eta;
722			eta(0, 0) = tokenizer.nextTokenAsDouble();
723			eta(0, 1) = tokenizer.nextTokenAsDouble();
724			eta(0, 2) = tokenizer.nextTokenAsDouble();
725			eta(1, 0) = tokenizer.nextTokenAsDouble();
726			eta(1, 1) = tokenizer.nextTokenAsDouble();
727			eta(1, 2) = tokenizer.nextTokenAsDouble();
728			eta(2, 0) = tokenizer.nextTokenAsDouble();
729			eta(2, 1) = tokenizer.nextTokenAsDouble();
730			eta(2, 2) = tokenizer.nextTokenAsDouble();
731	gezelter	1782	s->setBarostat(eta);
732	tim	1024	} else {
733			sprintf(painCave.errMsg,
734			"DumpReader Error: %s is an invalid property in <FrameData>\n", propertyName.c_str());
735			painCave.isFatal = 0;
736			simError();
737			}
738
739			}
740
741			}
742
743	chrisfen	721
744	gezelter	1390	}//end namespace OpenMD