Changes in src/Parser/PcpParser.cpp [5773a9:84c494]

File:

• src/Parser/PcpParser.cpp (modified) (6 diffs)

src/Parser/PcpParser.cpp

@@ -20 +20 @@
 #include "verbose.hpp"
 #include "World.hpp"
+#include "Matrix.hpp"
+#include "Box.hpp"
 
 /** Constructor of PcpParser.
@@ -88 +90 @@
   IsAngstroem = 1;
   RelativeCoord = 0;
-  StructOpt = 0;
   MaxTypes = 0;
 }
@@ -210 +211 @@
   // Unit cell and magnetic field
   ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  double * const cell_size = World::getInstance().getDomain();
+  double *cell_size = new double[6];
   cell_size[0] = BoxLength[0];
   cell_size[1] = BoxLength[3];
@@ -217 +218 @@
   cell_size[4] = BoxLength[7];
   cell_size[5] = BoxLength[8];
+  World::getInstance().setDomain(cell_size);
+  delete[] cell_size;
   //if (1) fprintf(stderr,"\n");
 
@@ -327 +330 @@
 void PcpParser::save(std::ostream* file)
 {
-  const double * const cell_size = World::getInstance().getDomain();
+  const Matrix &domain = World::getInstance().getDomain().getM();
   class ThermoStatContainer *Thermostats = World::getInstance().getThermostats();
   if (!file->fail()) {
@@ -412 +415 @@
     *file << endl;
     *file << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
-    *file << cell_size[0] << "\t" << endl;
-    *file << cell_size[1] << "\t" << cell_size[2] << "\t" << endl;
-    *file << cell_size[3] << "\t" << cell_size[4] << "\t" << cell_size[5] << "\t" << endl;
+    *file << domain.at(0,0) << "\t" << endl;
+    *file << domain.at(1,0) << "\t" << domain.at(1,1) << "\t" << endl;
+    *file << domain.at(2,0) << "\t" << domain.at(2,1) << "\t" << domain.at(2,2) << "\t" << endl;
     // FIXME
     *file << endl;