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

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.
@@ -37 +51 @@
   public:
     class BondGraph *BG;
-    class ThermoStatContainer *Thermostats;
 
     int PsiType;
@@ -47 +60 @@
     int ProcPEGamma;
     int ProcPEPsi;
+    char *configpath;
     char *configname;
     bool FastParsing;
@@ -56 +70 @@
     int DoConstrainedMD;
     int MaxOuterStep;
+    int Thermostat;
+    int *ThermostatImplemented;
+    char **ThermostatNames;
+    double TempFrequency;
+    double alpha;
+    double HooverMass;
+    double TargetTemp;
+    int ScaleTempStep;
 
   private:
@@ -116 +138 @@
   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;
@@ -129 +152 @@
   char *GetDefaultPath() const;
   void SetDefaultPath(const char * const path);
+  void InitThermostats();
   void ParseThermostats(class ConfigFileBuffer * const fb);
 };