Changeset 834ff3 for molecuilder/src/config.cpp

Timestamp:

Aug 3, 2009, 2:48:42 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

d8fce3, e78824

Parents:

4e4940

Message:

Huge refactoring of Tesselation routines, but not finished yet.

• new file tesselation.cpp with all of classes tesselation, Boundary..Set and CandidatesForTesselationOB
• new file tesselationhelper.cpp with all auxiliary functions.
• boundary.cpp just contains super functions, combininb molecule and Tesselation pointers
• new pointer molecule::TesselStruct
• PointMap, LineMap, TriangleMap DistanceMap have been moved from molecules.hpp to tesselation.hpp
• new abstract class PointCloud and TesselPoint
• atom inherits TesselPoint
• molecule inherits PointCloud (i.e. a set of TesselPoints) and implements all virtual functions for the chained list
• TriangleFilesWritten is thrown out, intermediate steps are written in find_nonconvex_border and not in find_next_triangle()
• LinkedCell class uses TesselPoint as its nodes, i.e. as long as any class inherits TesselPoint, it may make use of LinkedCell as well and a PointCloud is used to initialize
• class atom and bond definitions have been moved to own header files

NOTE: This is not bugfree yet. Tesselation of heptan produces way too many triangles, but runs without faults or leaks.

File:

• molecuilder/src/config.cpp (modified) (9 diffs)

molecuilder/src/config.cpp

@@ -276 +276 @@
 
 /** Readin of Thermostat related values from parameter file.
- * \param *source parameter file
- */
-void config::InitThermostats(ifstream *source)
+ * \param *fb file buffer containing the config file
+ */
+void config::InitThermostats(class ConfigFileBuffer *fb)
 {
   char *thermo = MallocString(12, "IonsInitRead: thermo");
@@ -284 +284 @@
 
   // read desired Thermostat from file along with needed additional parameters
-  if (ParseForParameter(verbose,source,"Thermostat", 0, 1, 1, string_type, thermo, 1, optional)) {
+  if (ParseForParameter(verbose,fb,"Thermostat", 0, 1, 1, string_type, thermo, 1, optional)) {
     if (strcmp(thermo, ThermostatNames[0]) == 0) { // None
       if (ThermostatImplemented[0] == 1) {
@@ -295 +295 @@
       if (ThermostatImplemented[1] == 1) {
         Thermostat = Woodcock;
-        ParseForParameter(verbose,source,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read scaling frequency
+        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read scaling frequency
       } else {
         cout << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
@@ -303 +303 @@
       if (ThermostatImplemented[2] == 1) {
         Thermostat = Gaussian;
-        ParseForParameter(verbose,source,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read collision rate
+        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read collision rate
       } else {
         cout << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
@@ -311 +311 @@
       if (ThermostatImplemented[3] == 1) {
         Thermostat = Langevin;
-        ParseForParameter(verbose,source,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read gamma
-        if (ParseForParameter(verbose,source,"Thermostat", 0, 3, 1, double_type, &alpha, 1, optional)) {
+        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read gamma
+        if (ParseForParameter(verbose,fb,"Thermostat", 0, 3, 1, double_type, &alpha, 1, optional)) {
           cout << Verbose(2) << "Extended Stochastic Thermostat detected with interpolation coefficient " << alpha << "." << endl;
         } else {
@@ -324 +324 @@
       if (ThermostatImplemented[4] == 1) {
         Thermostat = Berendsen;
-        ParseForParameter(verbose,source,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read \tau_T
+        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read \tau_T
       } else {
         cout << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
@@ -332 +332 @@
       if (ThermostatImplemented[5] == 1) {
         Thermostat = NoseHoover;
-        ParseForParameter(verbose,source,"Thermostat", 0, 2, 1, double_type, &HooverMass, 1, critical); // read Hoovermass
+        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &HooverMass, 1, critical); // read Hoovermass
         alpha = 0.;
       } else {
@@ -704 +704 @@
     return;
   }
+  file->close();
+  delete(file);
   RetrieveConfigPathAndName(filename);
 
@@ -722 +724 @@
   double value[3];
   
-  InitThermostats(file);
+  InitThermostats(FileBuffer);
   
   /* Namen einlesen */