Changes in src/Parser/PcpParser.cpp [765f16:3bdb6d]

File:

• src/Parser/PcpParser.cpp (modified) (17 diffs)

src/Parser/PcpParser.cpp

@@ -27 +27 @@
 #include "config.hpp"
 #include "ConfigFileBuffer.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
@@ -34 +34 @@
 #include "molecule.hpp"
 #include "PcpParser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "ThermoStatContainer.hpp"
 #include "World.hpp"
@@ -40 +40 @@
 
 
-// declare specialized static variables
-const std::string FormatParserTrait<pcp>::name = "pcp";
-const std::string FormatParserTrait<pcp>::suffix = "conf";
-const ParserTypes FormatParserTrait<pcp>::type = pcp;
-
-FormatParser< pcp >::StructParallelization::StructParallelization() :
+PcpParser::StructParallelization::StructParallelization() :
   ProcPEGamma(8),
   ProcPEPsi(1)
 {}
 
-FormatParser< pcp >::StructParallelization::~StructParallelization()
-{}
-
-FormatParser< pcp >::StructPaths::StructPaths() :
+PcpParser::StructParallelization::~StructParallelization()
+{}
+
+PcpParser::StructPaths::StructPaths() :
   databasepath(NULL),
   configname(NULL),
@@ -61 +56 @@
 {}
 
-FormatParser< pcp >::StructPaths::~StructPaths()
-{}
-
-FormatParser< pcp >::StructSwitches::StructSwitches() :
+PcpParser::StructPaths::~StructPaths()
+{}
+
+PcpParser::StructSwitches::StructSwitches() :
   DoConstrainedMD(0),
   DoOutVis(0),
@@ -76 +71 @@
 {}
 
-FormatParser< pcp >::StructSwitches::~StructSwitches()
-{}
-
-FormatParser< pcp >::StructLocalizedOrbitals::StructLocalizedOrbitals() :
+PcpParser::StructSwitches::~StructSwitches()
+{}
+
+PcpParser::StructLocalizedOrbitals::StructLocalizedOrbitals() :
   CommonWannier(0),
   SawtoothStart(0.01),
@@ -89 +84 @@
 {}
 
-FormatParser< pcp >::StructLocalizedOrbitals::~StructLocalizedOrbitals()
-{}
-
-FormatParser< pcp >::StructStepCounts::StructStepCounts() :
+PcpParser::StructLocalizedOrbitals::~StructLocalizedOrbitals()
+{}
+
+PcpParser::StructStepCounts::StructStepCounts() :
   MaxMinStopStep(1),
   InitMaxMinStopStep(1),
@@ -109 +104 @@
 {}
 
-FormatParser< pcp >::StructStepCounts::~StructStepCounts()
-{}
-
-FormatParser< pcp >::StructPlaneWaveSpecifics::StructPlaneWaveSpecifics() :
+PcpParser::StructStepCounts::~StructStepCounts()
+{}
+
+PcpParser::StructPlaneWaveSpecifics::StructPlaneWaveSpecifics() :
   PsiType(0),
   MaxPsiDouble(0),
@@ -128 +123 @@
 {}
 
-FormatParser< pcp >::StructPlaneWaveSpecifics::~StructPlaneWaveSpecifics()
+PcpParser::StructPlaneWaveSpecifics::~StructPlaneWaveSpecifics()
 {}
 
@@ -134 +129 @@
  *
  */
-FormatParser< pcp >::FormatParser() :
-  FormatParser_common(NULL),
+PcpParser::PcpParser() :
   FastParsing(false),
   Deltat(0.01),
@@ -147 +141 @@
  *
  */
-FormatParser< pcp >::~FormatParser()
-{}
-
-void FormatParser< pcp >::load(std::istream* file)
+PcpParser::~PcpParser()
+{}
+
+void PcpParser::load(std::istream* file)
 {
   if (file->fail()) {
@@ -386 +380 @@
  * \param atoms atoms to store
  */
-void FormatParser< pcp >::save(std::ostream* file, const std::vector<atom *> &atoms)
+void PcpParser::save(std::ostream* file, const std::vector<atom *> &atoms)
 {
   DoLog(0) && (Log() << Verbose(0) << "Saving changes to pcp." << std::endl);
@@ -420 +414 @@
     *file << "DoFullCurrent\t" << Switches.DoFullCurrent << "\t# Do full perturbation" << endl;
     *file << "DoConstrainedMD\t" << Switches.DoConstrainedMD << "\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD" << endl;
-    ASSERT(Thermostats != NULL, "FormatParser< pcp >::save() - Thermostats not initialized!");
+    ASSERT(Thermostats != NULL, "PcpParser::save() - Thermostats not initialized!");
     *file << "Thermostat\t" << Thermostats->activeThermostat->name() << "\t";
     *file << Thermostats->activeThermostat->writeParams();
@@ -493 +487 @@
  * \param &allatoms all atoms to store away
  */
-void FormatParser< pcp >::CalculateOrbitals(const std::vector<atom *> &allatoms)
+void PcpParser::CalculateOrbitals(const std::vector<atom *> &allatoms)
 {
   PlaneWaveSpecifics.MaxPsiDouble = PlaneWaveSpecifics.PsiMaxNoDown = PlaneWaveSpecifics.PsiMaxNoUp = PlaneWaveSpecifics.PsiType = 0;
@@ -526 +520 @@
  * \param &ZtoIndexMap map of which atoms belong to which ion number
  */
-void FormatParser< pcp >::OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
+void PcpParser::OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
 {
   map<int, int> PresentElements;
@@ -556 +550 @@
  * \param &ZtoIndexMap map of which atoms belong to which ion number
  */
-void FormatParser< pcp >::OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
+void PcpParser::OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap)
 {
   *file << "#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)" << endl;
@@ -604 +598 @@
  * \param *fb file buffer containing the config file
  */
-void FormatParser< pcp >::ParseThermostats(class ConfigFileBuffer * const fb)
+void PcpParser::ParseThermostats(class ConfigFileBuffer * const fb)
 {
   char * const thermo = new char[12];
@@ -621 +615 @@
 };
 
-bool FormatParser< pcp >::operator==(const FormatParser< pcp >& b) const
+bool PcpParser::operator==(const PcpParser& b) const
 {
   ASSERT(Parallelization.ProcPEGamma == b.Parallelization.ProcPEGamma, "PcpParser ==: ProcPEGamma not");