Changes in src/config.hpp [235bed:35b698]

File:

• src/config.hpp (modified) (6 diffs)

src/config.hpp

@@ -20 +20 @@
 #include <string>
 
-#include "bondgraph.hpp"
-
 /****************************************** forward declarations *****************************/
 
+class BondGraph;
+class ConfigFileBuffer;
 class molecule;
 class MoleculeListClass;
 class periodentafel;
+class ThermoStatContainer;
 
 /********************************************** declarations *******************************/
-
-class ConfigFileBuffer {
-  public:
-    char **buffer;
-    int *LineMapping;
-    int CurrentLine;
-    int NoLines;
-
-    ConfigFileBuffer();
-    ConfigFileBuffer(const char * const filename);
-    ~ConfigFileBuffer();
-
-    void InitMapping();
-    void MapIonTypesInBuffer(const int NoAtoms);
-};
 
 /** The config file.
@@ -51 +37 @@
   public:
     class BondGraph *BG;
+    class ThermoStatContainer *Thermostats;
 
     int PsiType;
@@ -60 +47 @@
     int ProcPEGamma;
     int ProcPEPsi;
-    char *configpath;
     char *configname;
     bool FastParsing;
@@ -70 +56 @@
     int DoConstrainedMD;
     int MaxOuterStep;
-    int Thermostat;
-    int *ThermostatImplemented;
-    char **ThermostatNames;
-    double TempFrequency;
-    double alpha;
-    double HooverMass;
-    double TargetTemp;
-    int ScaleTempStep;
 
   private:
@@ -138 +116 @@
   void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
   void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
-  void RetrieveConfigPathAndName(const string filename);
   bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
   bool SaveMPQC(const char * const filename, const molecule * const mol) const;
@@ -152 +129 @@
   char *GetDefaultPath() const;
   void SetDefaultPath(const char * const path);
-  void InitThermostats();
   void ParseThermostats(class ConfigFileBuffer * const fb);
 };