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

diff --git a/o815/sim.cpp b/o815/sim.cpp
index 1b81dda4401b4bd042750763445c5dac4cd5adad..ec47339a7266e088af7881cbb0e7ae12c9fccb2b 100644 (file)
--- a/o815/sim.cpp
+++ b/o815/sim.cpp
@@ -3,55 +3,73 @@
 #include "latlib/hypercache.h"
 #include "latlib/progress.h"
 
+#include "latlib/datread.h"
+
 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;
   nequi = O815->comargs.nequi;
   nskip = O815->comargs.nskip;
-  confmemSize = confmemSize;
+  confmemSize = _confmemSize;
+
+  startConfiguration = NULL;
+  
+  if ( O815->comargs.startconfig != "" ) {
+    *log << "SIM: Fetching startconfig from " << O815->comargs.startconfig << endl;
+    
+    datread dataReader(confmemSize);
+    dataReader.openFile(O815->comargs.startconfig);
+    
+    if ( dataReader.fisopen() ) {
+      startConfiguration = (char*)malloc(confmemSize);
+      
+      if ( dataReader.readFullBlock(startConfiguration) < 0 ) {
+       *log << "SIM: Error while reading config from " << O815->comargs.startconfig << endl;
+       delete[] startConfiguration;
+       startConfiguration = NULL;
+      }     
+    }
+    else {
+      *log << "SIM: Could not open startconfigfile " << O815->comargs.startconfig << endl;
+    }
+  }
+  
+}
+
+o815::sim::~sim ()
+{
+  if (startConfiguration != NULL)
+    delete[] startConfiguration;
 }
 
 void o815::sim::nextConfig() {
-  int nequileft = hypercache::readC();
-
-  if ( nequileft != -1 ) {
-    /* try to use excluded config-file for equilibration */
-    if (toEquilibrate && hypercache::CFilesLeft() > 0) {
-      int exnequileft;
-      char *tmpconfig = (char*) malloc(confmemSize);
-
-      memcpy (tmpconfig, confMem, confmemSize);
-      exnequileft = hypercache::read1CForEqui();
-
-      if (exnequileft < nequileft) {
-       *log << "SIM: Found suitable excluded config-file configuration for equilibration." << endl << flush;
-       nequileft = exnequileft;
-      }
-      else {
-       *log << "SIM: Could not find suitable excluded config-file configuration for equilibration." << endl << flush;
-       memcpy (confMem, tmpconfig, confmemSize);
-      }
-
-      free(tmpconfig);
+  bool 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;
     }
+  }
 
-    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(1);
-       while( equiProg.madeStep(iequi) ) *log << "SIM: " << equiProg.done()*100 << "% of equilibration done." << endl << flush;
-      }
+  /* make skip if no config could be read or one skip is left after equilibration */
+  if ( (! readAtLeastOneConfig) || (hypercache::getNEquiLeft() >= 0) ) {
+    for (int iskip=0; iskip<nskip; iskip++) {
+      _makeSweep();
     }
-       
-    _makeSweep(nskip);
     hypercache::writeC();
   }
-  
-  toEquilibrate = false;
+}
+
+void o815::sim::resetConfig() {
+  if ( startConfiguration != NULL )
+    memcpy(confMem, startConfiguration, confmemSize);
+  else
+    _resetConfig();
 }