...

diff --git a/configcache.cpp b/configcache.cpp
index 02b6d94ec3521578d196f23f0b63cefb4c8fa874..168de5e14494c122e8a262bd3176c223635a76fe 100644 (file)
--- a/configcache.cpp
+++ b/configcache.cpp
@@ -37,11 +37,11 @@ configcache::configcache(const string& cacheid, const int& nequi, const int& nsk
   refetchDataFiles = false;
 }
 
   refetchDataFiles = false;
 }
 

-string configcache::getFileId(const bool& shortid)
+string configcache::getFileId(int actnequi, const bool& shortid)

 {
   stringstream fileid;
 
 {
   stringstream fileid;
 

-  if(!shortid) fileid << CACHEID << "_" << NEQUI << "_" << NSKIP;
+  if(!shortid) fileid << CACHEID << "_" << actnequi << "_" << NSKIP;

   for(int ipara=0; ipara<Paras.size(); ipara++)
     fileid << "_" << Paras[ipara].id << Paras[ipara].val;
 
   for(int ipara=0; ipara<Paras.size(); ipara++)
     fileid << "_" << Paras[ipara].id << Paras[ipara].val;
 


@@ -73,6 +73,7 @@ bool configcache::isValidInFile(const string& infile, infiledesc *filedesc)
 
   filedesc->filename = infile;
   filedesc->doVirtualEquilibration = false;
 
   filedesc->filename = infile;
   filedesc->doVirtualEquilibration = false;

+  filedesc->readEquilibratedConfigs = 0;

 
   if( infile.size() < 4 ) return false;
 
 
   if( infile.size() < 4 ) return false;
 


@@ -97,9 +98,7 @@ bool configcache::isValidInFile(const string& infile, infiledesc *filedesc)
            return false;
          break;
        case 2:
            return false;
          break;
        case 2:

-         if (atoi(inParts) > NEQUI) 
-           return false; 
-         else if (atoi(inParts) < NEQUI)
+         if (atoi(inParts) < NEQUI)

            filedesc->doVirtualEquilibration = true;
          filedesc->nequi = atoi(inParts);
          break;
            filedesc->doVirtualEquilibration = true;
          filedesc->nequi = atoi(inParts);
          break;


@@ -115,7 +114,7 @@ bool configcache::isValidInFile(const string& infile, infiledesc *filedesc)
 
   delete[] inchar;
 
 
   delete[] inchar;
 

-  if( truncIn.find( getFileId(true) + "_" ) == string::npos ) return false;
+  if( truncIn.find( getFileId(NEQUI, true) + "_" ) == string::npos ) return false;

 
   return true;
 }
 
   return true;
 }


@@ -179,12 +178,14 @@ void * configcache::getHeader(const string& headerid) {
   return NULL;
 }
 
   return NULL;
 }
 

-/* returns number of equilibration-steps left */
-int configcache::readConfig(vector<unsigned long> *excludeFileHashes)
+/* returns number of equilibration-steps left with new read configuration 
+   or zero if no new configuration was read */
+void configcache::readConfig(bool& readnewconfig, int& nequileft, vector<unsigned long> *excludeFileHashes)

 {
 {

-  int nequileft = NEQUI;
+  readnewconfig = false;
+  nequileft = NEQUI;

 
 

-  if(DATADIR == "" || MODE == CACHE_MODE_DISABLED) return nequileft;
+  if(DATADIR == "" || MODE == CACHE_MODE_DISABLED) return;

 
   if(refetchDataFiles){
     refetchDataFiles = false;
 
   if(refetchDataFiles){
     refetchDataFiles = false;


@@ -195,7 +196,7 @@ int configcache::readConfig(vector<unsigned long> *excludeFileHashes)
     {
       vector<infiledesc>::iterator inFileIt = getNextInfile(excludeFileHashes);
 
     {
       vector<infiledesc>::iterator inFileIt = getNextInfile(excludeFileHashes);
 

-      if( (!inFile.is_open()) && inFileIt == inFiles.end() ) return nequileft;
+      if( (!inFile.is_open()) && inFileIt == inFiles.end() ) return;

 
       while( (!inFile.is_open()) && inFiles.size() > 0 ) {
        openFileDesc = *inFileIt;
 
       while( (!inFile.is_open()) && inFiles.size() > 0 ) {
        openFileDesc = *inFileIt;


@@ -223,6 +224,7 @@ int configcache::readConfig(vector<unsigned long> *excludeFileHashes)
              else if ( (NEQUI-openFileDesc.nequi) - (iskip+1)*openFileDesc.nskip < nequileft ) {
                memcpy(configMem, tmpConfig, configSize);
                nequileft = (NEQUI-openFileDesc.nequi) - (iskip+1)*openFileDesc.nskip;
              else if ( (NEQUI-openFileDesc.nequi) - (iskip+1)*openFileDesc.nskip < nequileft ) {
                memcpy(configMem, tmpConfig, configSize);
                nequileft = (NEQUI-openFileDesc.nequi) - (iskip+1)*openFileDesc.nskip;

+               readnewconfig = true;

              }
            }
          }
              }
            }
          }


@@ -230,7 +232,10 @@ int configcache::readConfig(vector<unsigned long> *excludeFileHashes)
          if( readFullBlock(tmpConfig, configSize) == configSize && inFile.is_open() )
            {
              memcpy(configMem, tmpConfig, configSize);
          if( readFullBlock(tmpConfig, configSize) == configSize && inFile.is_open() )
            {
              memcpy(configMem, tmpConfig, configSize);

-             return -1;
+             readnewconfig = true;
+             nequileft = NEQUI - openFileDesc.nequi - openFileDesc.readEquilibratedConfigs*openFileDesc.nskip;
+             openFileDesc.readEquilibratedConfigs++;
+             return;

            }
          else {
            if(log) *log << "CCACHE: Could not read configuration. Closing dat-file: " << openFileDesc.filename << endl << flush;
            }
          else {
            if(log) *log << "CCACHE: Could not read configuration. Closing dat-file: " << openFileDesc.filename << endl << flush;


@@ -240,12 +245,12 @@ int configcache::readConfig(vector<unsigned long> *excludeFileHashes)
     }
 }
 
     }
 }
 

-void configcache::openOutFile()
+void configcache::openOutFile(int actnequi)

 {
   time_t secstamp = time(NULL);
 
   outFileName.str("");
 {
   time_t secstamp = time(NULL);
 
   outFileName.str("");

-  outFileName << DATADIR << "/" << secstamp << "_" << getFileId() << "_.edat.tmp";
+  outFileName << DATADIR << "/" << secstamp << "_" << getFileId(actnequi) << "_.edat.tmp";

 
   outFile.open( outFileName.str().c_str(), std::ios::binary );
 
 
   outFile.open( outFileName.str().c_str(), std::ios::binary );
 


@@ -254,13 +259,13 @@ void configcache::openOutFile()
   outBuffer->push(outFile);
 }
 
   outBuffer->push(outFile);
 }
 

-void configcache::writeHeader(const string& headerid, const char *header, long unsigned int size) {
+void configcache::writeHeader(const string& headerid, const char *header, long unsigned int size, int actnequi) {

   unsigned long headeridhash;
 
   if( DATADIR == "" || MODE < 2 ) return;
 
   if(!outFile.is_open())
   unsigned long headeridhash;
 
   if( DATADIR == "" || MODE < 2 ) return;
 
   if(!outFile.is_open())

-    openOutFile();
+    openOutFile(actnequi);

 
   headeridhash = hash(headerid);
 
 
   headeridhash = hash(headerid);
 


@@ -269,14 +274,14 @@ void configcache::writeHeader(const string& headerid, const char *header, long u
   boost::iostreams::write(*outBuffer, header, size);
 }
 
   boost::iostreams::write(*outBuffer, header, size);
 }
 

-void configcache::writeConfig()
+void configcache::writeConfig(int actnequi)

 {
   long unsigned int zeroheader=0;
 
   if ( DATADIR == "" || MODE < 2 ) return;
 
   if ( ! outFile.is_open() )
 {
   long unsigned int zeroheader=0;
 
   if ( DATADIR == "" || MODE < 2 ) return;
 
   if ( ! outFile.is_open() )

-    openOutFile();
+    openOutFile(actnequi);

   
   boost::iostreams::write(*outBuffer, (char*)&zeroheader, sizeof(long unsigned int));
 
   
   boost::iostreams::write(*outBuffer, (char*)&zeroheader, sizeof(long unsigned int));
 

diff --git a/configcache.h b/configcache.h
index 82fa3f6787ccba006b242f56b645e00afcbf4b9c..0af533ac694531185aed99c1caa930c8afd2438d 100644 (file)
--- a/configcache.h
+++ b/configcache.h
@@ -30,6 +30,7 @@ struct infiledesc {
   int nskip;
   bool doVirtualEquilibration;
   bool extended;
   int nskip;
   bool doVirtualEquilibration;
   bool extended;

+  int readEquilibratedConfigs;

 };
 
 class configcache{
 };
 
 class configcache{


@@ -37,11 +38,11 @@ class configcache{
   ~configcache();
   configcache(const string& cacheid, const int& nequi, const int& nskip, const string& datadir, char **configmem, const int& configMemSize, 
              const int& cachemode=CACHE_MODE_FULL, ostream *_log=NULL);
   ~configcache();
   configcache(const string& cacheid, const int& nequi, const int& nskip, const string& datadir, char **configmem, const int& configMemSize, 
              const int& cachemode=CACHE_MODE_FULL, ostream *_log=NULL);

-  int readConfig(vector<unsigned long> *excludeFileHashes=NULL);
-  void writeConfig();
+  void readConfig(bool& readnewconfig, int& nequileft, vector<unsigned long> *excludeFileHashes=NULL);
+  void writeConfig(int actnequi);

   void addPara(const string& parid, const double& val=0);
   void setPara(const string& parid, const double& value);
   void addPara(const string& parid, const double& val=0);
   void setPara(const string& parid, const double& value);

-  void writeHeader(const string& headerid, const char *header, long unsigned int size);
+  void writeHeader(const string& headerid, const char *header, long unsigned int size, int actnequi);

   void * getHeader(const string& headerid);
   string getOutFileName() { return outFileName.str(); }
   string getInFileName() { return DATADIR + "/" + openFileDesc.filename; }
   void * getHeader(const string& headerid);
   string getOutFileName() { return outFileName.str(); }
   string getInFileName() { return DATADIR + "/" + openFileDesc.filename; }


@@ -59,7 +60,7 @@ class configcache{
   string DATADIR;
   string CACHEID;
   int MODE;
   string DATADIR;
   string CACHEID;
   int MODE;

-  string getFileId(const bool& shortid=false);
+  string getFileId(int actnequi, const bool& shortid=false);

 
   ofstream outFile;
   ifstream inFile;
 
   ofstream outFile;
   ifstream inFile;


@@ -89,7 +90,7 @@ class configcache{
 
   int readDataToMem(char *tmpData, long unsigned int dataSize);
 
 
   int readDataToMem(char *tmpData, long unsigned int dataSize);
 

-  void openOutFile();
+  void openOutFile(int actnequi);

 
   int readHeader();
 
 
   int readHeader();
 

diff --git a/hypercache.cpp b/hypercache.cpp
index 03a20f8f518519e1aaf08108a3a9f3b36cfa57e9..7b3f4707ed29dfec3513e70aad4c08746f080456 100644 (file)
--- a/hypercache.cpp
+++ b/hypercache.cpp
@@ -60,50 +60,36 @@ string hypercache::fileOfPath(const string& dressedfile) {
   return dressedfile.substr(dressedfile.find_last_of("\\/")+1);
 }
 
   return dressedfile.substr(dressedfile.find_last_of("\\/")+1);
 }
 

-int hypercache::readC() { 
-  int readret;
+void hypercache::readC(bool& readnewconfig, int& nequileft) {
+  C->readConfig(readnewconfig, nequileft, &parentConfigs);

 
 

-  readret = C->readConfig(&parentConfigs);
-
-  if ( readret == -1 )
+  if ( nequileft < 0 )

     activeCFile = fileOfPath(C->getInFileName());
   else
     activeCFile = "";
     activeCFile = fileOfPath(C->getInFileName());
   else
     activeCFile = "";

-
-  return readret; 
-}
-
-int hypercache::read1CForEqui() {
-  int readret = C->readConfig(NULL);
-  C->closeInFile();
-  return readret;

 }
 
 }
 

-void hypercache::writeC() {
-  C->writeConfig();
+void hypercache::writeC(int actnequi) {
+  C->writeConfig(actnequi);

   activeCFile = fileOfPath( C->getOutFileName().substr( 0, C->getOutFileName().length()-4 ) );
 }
 
   activeCFile = fileOfPath( C->getOutFileName().substr( 0, C->getOutFileName().length()-4 ) );
 }
 

-void hypercache::writeO(int obsid) {
+void hypercache::writeO(int obsid, int actnequi) {

   if ( activeCFile != "" ) {
     unsigned long afilehash = configcache::hash(activeCFile);
   if ( activeCFile != "" ) {
     unsigned long afilehash = configcache::hash(activeCFile);

-    Os[obsid]->writeHeader("concurrent_cfile", (char*)(&afilehash), sizeof(unsigned long));
+    Os[obsid]->writeHeader("concurrent_cfile", (char*)(&afilehash), sizeof(unsigned long), actnequi);

   }
   }

-  Os[obsid]->writeConfig(); 
+  Os[obsid]->writeConfig(actnequi); 

 }
 
 }
 

-int hypercache::readO(int obsid) {
-  int readret;
-
-  readret = Os[obsid]->readConfig();
+void hypercache::readO(int obsid, bool& readnewconfig, int& nequileft) {
+  Os[obsid]->readConfig(readnewconfig, nequileft);

 
 

-  if ( readret == -1 ) {
+  if ( nequileft < 0 ) {

     unsigned long *parentconfig = (unsigned long*)Os[obsid]->getHeader("concurrent_cfile");
     if ( parentconfig != NULL )
       addParentConfig(parentconfig);
   }
     unsigned long *parentconfig = (unsigned long*)Os[obsid]->getHeader("concurrent_cfile");
     if ( parentconfig != NULL )
       addParentConfig(parentconfig);
   }

-  
-  return readret;

 }
 
 void hypercache::addParentConfig(const unsigned long *parentconfig) {
 }
 
 void hypercache::addParentConfig(const unsigned long *parentconfig) {

diff --git a/hypercache.h b/hypercache.h
index a30e28eae462b669971228c57c30aeef4d22ad96..1daa6750bd3765c49d2709f9383c6fc24cd225a0 100644 (file)
--- a/hypercache.h
+++ b/hypercache.h
@@ -23,18 +23,17 @@ class hypercache {
   
   static void addPara(const string& parid, const double& val=0);
   static void setPara(const string& parid, const double& value);
   
   static void addPara(const string& parid, const double& val=0);
   static void setPara(const string& parid, const double& value);

-  static int readO(int obsid);
-  static int readC();
-  static void writeO(int obsid);
-  static void writeC();
-  static void writeHeaderO(int obsid, const string& headerid, char *header, long unsigned int size) { Os[obsid]->writeHeader(headerid, header, size); }
+  static void readO(int obsid, bool& readnewconfig, int& nequileft);
+  static void readC(bool& readnewconfig, int& nequileft);
+  static void writeO(int obsid, int actnequi);
+  static void writeC(int actnequi);
+  static void writeHeaderO(int obsid, const string& headerid, char *header, long unsigned int size, int actnequi) { Os[obsid]->writeHeader(headerid, header, size, actnequi); }

   static void *getHeaderO(int obsid, const string& headerid) { Os[obsid]->getHeader(headerid); }
   static void *getHeaderO(int obsid, const string& headerid) { Os[obsid]->getHeader(headerid); }

-  static void writeHeaderC(const string& headerid, char *header, long unsigned int size) { C->writeHeader(headerid, header, size); }
+  static void writeHeaderC(const string& headerid, char *header, long unsigned int size, int actnequi) { C->writeHeader(headerid, header, size, actnequi); }

   static void *getHeaderC(const string& headerid) { C->getHeader(headerid); }
 
   static void finalize();
 
   static void *getHeaderC(const string& headerid) { C->getHeader(headerid); }
 
   static void finalize();
 

-  static int read1CForEqui();

   static int CFilesLeft() { return C->inFilesLeft(); }
   
  private:
   static int CFilesLeft() { return C->inFilesLeft(); }
   
  private:

diff --git a/o815/o815.cpp b/o815/o815.cpp
index ff0b1ae08d60be1e27aba4e5c5c5e83d9441ba9d..878df0f6297556bb66e3986d2858da20ca9327e1 100644 (file)
--- a/o815/o815.cpp
+++ b/o815/o815.cpp
@@ -135,18 +135,23 @@ void o815::mainLoop() {
       *out->log << " " << (*obsit)->obsid;
     *out->log << endl << flush;
 
       *out->log << " " << (*obsit)->obsid;
     *out->log << endl << flush;
 

-    Sim->toEquilibrate = true;
+    Sim->nequileft = comargs.nequi;

 
     for( int imeas=0; imeas<comargs.nmeas; imeas++ ) {
       bool nextAlready = false;
       for (vector<obs*>::iterator obsit = observables.begin(); obsit != observables.end(); ++obsit) {
 
     for( int imeas=0; imeas<comargs.nmeas; imeas++ ) {
       bool nextAlready = false;
       for (vector<obs*>::iterator obsit = observables.begin(); obsit != observables.end(); ++obsit) {

-       if( hypercache::readO( (*obsit)->ocid ) != -1 ) {
+       bool readnewObs;
+       int nequileftNewObs;
+       
+       hypercache::readO( (*obsit)->ocid, readnewObs, nequileftNewObs );
+
+       if( ! readnewObs ) {

          if (!nextAlready) {
            Sim->nextConfig();
            nextAlready = true;
          }
          (*obsit)->meas(false);
          if (!nextAlready) {
            Sim->nextConfig();
            nextAlready = true;
          }
          (*obsit)->meas(false);

-         hypercache::writeO( (*obsit)->ocid );
+         hypercache::writeO( (*obsit)->ocid, comargs.nmeas );

        }
        else
          (*obsit)->meas(true);
        }
        else
          (*obsit)->meas(true);

diff --git a/o815/o815.h b/o815/o815.h
index 69a8276f67ea86a8c0aea2ee1171e652d1a18b97..67ef3208a0182e4fbdb35664c0e31107de6d1918 100644 (file)
--- a/o815/o815.h
+++ b/o815/o815.h
@@ -43,9 +43,9 @@ class o815 {
   public:
     sim(o815 *_O815, const int& _confmemSize);
     void nextConfig();
   public:
     sim(o815 *_O815, const int& _confmemSize);
     void nextConfig();

-    bool toEquilibrate;

     char *confMem;
     virtual void _newParas() {};
     char *confMem;
     virtual void _newParas() {};

+    int nequileft;

   private:
     virtual void _reset()=0;
     virtual void _makeSweep()=0;
   private:
     virtual void _reset()=0;
     virtual void _makeSweep()=0;

diff --git a/o815/sim.cpp b/o815/sim.cpp
index 4e885b5745b03517caaecd786b775cd4ed4aaba5..b37549aa9994977f7000c34517dbcd1a3292114f 100644 (file)
--- a/o815/sim.cpp
+++ b/o815/sim.cpp
@@ -7,53 +7,78 @@ o815::sim::sim(o815 *_O815, const int& _confmemSize) {
   O815 = _O815;
   log = O815->out->log;
   hypercache::initC(O815->programid, O815->comargs.nequi, O815->comargs.nskip, O815->comargs.confcache.first, &confMem, _confmemSize, O815->comargs.confcache.second, log);
   O815 = _O815;
   log = O815->out->log;
   hypercache::initC(O815->programid, O815->comargs.nequi, O815->comargs.nskip, O815->comargs.confcache.first, &confMem, _confmemSize, O815->comargs.confcache.second, log);

-  toEquilibrate = true;

   nequi = O815->comargs.nequi;
   nskip = O815->comargs.nskip;
   confmemSize = confmemSize;
 }
 
 void o815::sim::nextConfig() {
   nequi = O815->comargs.nequi;
   nskip = O815->comargs.nskip;
   confmemSize = confmemSize;
 }
 
 void o815::sim::nextConfig() {

-  int nequileft = hypercache::readC();
+  bool readnewconfig;
+  int nequileftReadConfig;
+  bool skippedInEqui = false;
+  bool readNoSingleConfig = true;
+  bool createdNoNewConfigs = true;

 
 

-  if ( nequileft != -1 ) {
-    /* try to use excluded config-file for equilibration */
-    if (toEquilibrate && hypercache::CFilesLeft() > 0) {
-      int exnequileft;
-      char *tmpconfig = (char*) malloc(confmemSize);
+  hypercache::readC(readnewconfig, nequileftReadConfig);

 
 

+  if (readnewconfig) {
+    nequileft = nequileftReadConfig;
+    readNoSingleConfig = false;
+  }
+
+  /* try to find more equilibrated config-file for equilibration including excluded files */
+  if ( nequileft > 0 && hypercache::CFilesLeft() > 0 ) {
+    char *tmpconfig = (char*) malloc(confmemSize);
+
+    while (true) {

       memcpy (tmpconfig, confMem, confmemSize);
       memcpy (tmpconfig, confMem, confmemSize);

-      exnequileft = hypercache::read1CForEqui();
+      hypercache::readC(readnewconfig, nequileftReadConfig);

 
 

-      if (exnequileft < nequileft) {
-       *log << "SIM: Found suitable excluded config-file configuration for equilibration." << endl << flush;
-       nequileft = exnequileft;
+      if (! readnewconfig) {
+       *log << "SIM: No more excluded config-files for possible equilibration available." << endl << flush;
+       break;

       }
       }

-      else {
-       *log << "SIM: Could not find suitable excluded config-file configuration for equilibration." << endl << flush;
+      
+      if (nequileftReadConfig <= nequileft) {
+       *log << "SIM: Found more equilibrated or same equilibrated excluded config-file configuration for equilibration." << endl << flush;
+       nequileft = nequileftReadConfig;
+       readNoSingleConfig = false;
+      }
+      else if (nequileftReadConfig > nequileft) {
+       *log << "SIM: Excluded config-file configuration for equilibration is less equilibrated than actual config." << endl << flush;

        memcpy (confMem, tmpconfig, confmemSize);
       }
        memcpy (confMem, tmpconfig, confmemSize);
       }

-
-      free(tmpconfig);

     }
     }

+    free(tmpconfig);
+  }

 
 

-    if(toEquilibrate && nequileft > 0) {
-      _reset();
-      *log << "SIM: Starting equilibration." << endl << flush;
-      if (nequileft != nequi)
-       *log << "SIM: " << nequileft << " of " << nequi << " equilibration steps left after virtual equilibration." << endl << flush;
-      progress equiProg(nequileft);
-      for( int iequi=0; iequi<nequileft; iequi++ ) {
-       _makeSweep();
-       while( equiProg.madeStep(iequi) ) *log << "SIM: " << equiProg.done()*100 << "% of equilibration done." << endl << flush;
-      }
+  /* equilibrate if necessary */
+  if (nequileft > 0) {
+    *log << "SIM: Starting equilibration." << endl << flush;
+    if (nequileft != nequi)
+      *log << "SIM: " << nequileft << " of " << nequi << " equilibration steps left after virtual equilibration." << endl << flush;
+    progress equiProg(nequileft);
+    for ( int iequi=0; iequi<nequileft; iequi++ ) {
+      _makeSweep();
+      while( equiProg.madeStep(iequi) ) *log << "SIM: " << equiProg.done()*100 << "% of equilibration done." << endl << flush;

     }
     }

-       
-    for (int iskip=0; iskip<nskip; iskip++)
+    nequileft = 0;
+    skippedInEqui = true;
+    createdNoNewConfigs = false;
+  }
+
+  /* make skip if no config could be read */
+  if ( ! skippedInEqui && readNoSingleConfig ) {
+    cout << "here" << endl;
+    for (int iskip=0; iskip<nskip; iskip++) {

       _makeSweep();
       _makeSweep();

-    
-    hypercache::writeC();
+      nequileft--;
+    }
+    createdNoNewConfigs = false;

   }
   }

-  
-  toEquilibrate = false;
+ 
+  if (! createdNoNewConfigs)
+    hypercache::writeC(nequi-nequileft);
+
+  cout << nequileft << endl;

 }
 }