Implemented startconfig.

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

diff --git a/o815/sim.cpp b/o815/sim.cpp
index b37549aa9994977f7000c34517dbcd1a3292114f..70fe482316eca43eccf90075fed2e9a44081c9a5 100644 (file)
--- a/o815/sim.cpp
+++ b/o815/sim.cpp
@@ -3,6 +3,8 @@
 #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;
@@ -10,75 +12,64 @@ o815::sim::sim(o815 *_O815, const int& _confmemSize) {
   nequi = O815->comargs.nequi;
   nskip = O815->comargs.nskip;
   confmemSize = confmemSize;
-}
-
-void o815::sim::nextConfig() {
-  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;
-      }
+  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 = new char[confmemSize];
       
-      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);
-      }
+      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;
     }
-    free(tmpconfig);
   }
+  
+}
+
+o815::sim::~sim ()
+{
+  if (startConfiguration != NULL)
+    delete[] startConfiguration;
+}
+
+void o815::sim::nextConfig() {
+  bool readAtLeastOneConfig = hypercache::readC();
 
   /* equilibrate if necessary */
-  if (nequileft > 0) {
+  if (hypercache::getNEquiLeft() > 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++ ) {
+    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;
     }
-    nequileft = 0;
-    skippedInEqui = true;
-    createdNoNewConfigs = false;
   }
 
-  /* make skip if no config could be read */
-  if ( ! skippedInEqui && readNoSingleConfig ) {
-    cout << "here" << endl;
+  /* 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();
-      nequileft--;
     }
-    createdNoNewConfigs = false;
+    hypercache::writeC();
   }
- 
-  if (! createdNoNewConfigs)
-    hypercache::writeC(nequi-nequileft);
+}
 
-  cout << nequileft << endl;
+void o815::sim::resetConfig() {
+  if ( startConfiguration != NULL )
+    memcpy(confMem, startConfiguration, confmemSize);
+  else
+    _resetConfig();
 }