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

diff --git a/o815/sim.cpp b/o815/sim.cpp
index 2e68ae21e8c1388c27447134d02138f78936fde3..6abf7c61ad028eae88ff736b6ac9ce8733e5a7bb 100644 (file)
--- a/o815/sim.cpp
+++ b/o815/sim.cpp
@@ -3,33 +3,52 @@
 #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();
+  bool readnewconfig;
+  int nequileftReadConfig;
+  bool skippedInEqui = false;
+  bool readNoSingleConfig = true;
+  bool createdNoNewConfigs = true;
+  bool readAtLeastOneConfig;
 
-  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;
-      }
-    }  
-    _makeSweep(nskip);
+  readAtLeastOneConfig = hypercache::readC();
+
+  /* equilibrate if necessary */
+  if (hypercache::getNEquiLeft() > 0) {
+    *log << "SIM: Starting equilibration." << endl << flush;
+    if (hypercache::getNEquiLeft() != nequi)
+      *log << "SIM: " << hypercache::getNEquiLeft() << " of " << nequi << " equilibration steps left after virtual equilibration." << endl << flush;
+    progress equiProg(hypercache::getNEquiLeft());
+    for ( int iequi = 0; iequi < hypercache::getNEquiLeft(); iequi++ ) {
+      _makeSweep();
+      while( equiProg.madeStep(iequi) ) *log << "SIM: " << equiProg.done()*100 << "% of equilibration done." << endl << flush;
+    }
+    skippedInEqui = true;
+    createdNoNewConfigs = false;
+  }
+
+  /* make skip if no config could be read */
+  if ( (! readAtLeastOneConfig) ) {
+    cout << "SKIPPING" << endl;
+    for (int iskip=0; iskip<nskip; iskip++) {
+      _makeSweep();
+    }
+    createdNoNewConfigs = false;
+  }
+ 
+  if (! createdNoNewConfigs) {
+    cout << "::" << hypercache::getNEquiLeft() << endl;
     hypercache::writeC();
   }
-  
-  toEquilibrate = false;
+
+  cout << hypercache::getNEquiLeft() << endl;
 }