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[phys/latlib.git] / o815 / sim.cpp

diff --git a/o815/sim.cpp b/o815/sim.cpp
index 2e68ae21e8c1388c27447134d02138f78936fde3..b37549aa9994977f7000c34517dbcd1a3292114f 100644 (file)
--- a/o815/sim.cpp
+++ b/o815/sim.cpp
@@ -3,33 +3,82 @@
 #include "latlib/hypercache.h"
 #include "latlib/progress.h"
 
-o815::sim::sim(o815 *_O815, const int& confmemSize) {
+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);
-  toEquilibrate = true;
+  hypercache::initC(O815->programid, O815->comargs.nequi, O815->comargs.nskip, O815->comargs.confcache.first, &confMem, _confmemSize, O815->comargs.confcache.second, log);
   nequi = O815->comargs.nequi;
   nskip = O815->comargs.nskip;
+  confmemSize = confmemSize;
 }
 
 void o815::sim::nextConfig() {
-  int nequileft = hypercache::readC();
-
-  if ( nequileft != -1 ) {
-    if(toEquilibrate) {
-      _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(1);
-       while( equiProg.madeStep(iequi) ) *log << "SIM: " << equiProg.done()*100 << "% of equilibration done." << endl << flush;
+  bool readnewconfig;
+  int nequileftReadConfig;
+  bool skippedInEqui = false;
+  bool readNoSingleConfig = true;
+  bool createdNoNewConfigs = true;
+
+  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);
+      hypercache::readC(readnewconfig, nequileftReadConfig);
+
+      if (! readnewconfig) {
+       *log << "SIM: No more excluded config-files for possible equilibration available." << endl << flush;
+       break;
+      }
+      
+      if (nequileftReadConfig <= nequileft) {
+       *log << "SIM: Found more equilibrated or same equilibrated excluded config-file configuration for equilibration." << endl << flush;
+       nequileft = nequileftReadConfig;
+       readNoSingleConfig = false;
       }
-    }  
-    _makeSweep(nskip);
-    hypercache::writeC();
+      else if (nequileftReadConfig > nequileft) {
+       *log << "SIM: Excluded config-file configuration for equilibration is less equilibrated than actual config." << endl << flush;
+       memcpy (confMem, tmpconfig, confmemSize);
+      }
+    }
+    free(tmpconfig);
+  }
+
+  /* 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;
+    }
+    nequileft = 0;
+    skippedInEqui = true;
+    createdNoNewConfigs = false;
   }
-  
-  toEquilibrate = false;
+
+  /* make skip if no config could be read */
+  if ( ! skippedInEqui && readNoSingleConfig ) {
+    cout << "here" << endl;
+    for (int iskip=0; iskip<nskip; iskip++) {
+      _makeSweep();
+      nequileft--;
+    }
+    createdNoNewConfigs = false;
+  }
+ 
+  if (! createdNoNewConfigs)
+    hypercache::writeC(nequi-nequileft);
+
+  cout << nequileft << endl;
 }