Changeset 94dacd for src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

Timestamp:

Jun 9, 2016, 4:53:48 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

c95253

Parents:

95e8da

git-author:

Frederik Heber <heber@…> (05/26/16 14:33:32)

git-committer:

Frederik Heber <heber@…> (06/09/16 16:53:48)

Message:

Extracted getDomainGrid from ExportGraph_ToJobs as static fct.

File:

• src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) (3 diffs)

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -68 +68 @@
 {}
 
+SamplingGridProperties ExportGraph_ToJobs::getDomainGrid(
+    const int _level)
+{
+  double domain_begin[NDIM] = { 0., 0., 0. };
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  M *= 1./AtomicLengthToAngstroem;  // scale to atomic length units
+  const double size = std::max( std::max(M.at(0,0), M.at(1,1)), M.at(2,2));
+  double domain_end[NDIM] = { size, size, size };
+  SamplingGridProperties grid(domain_begin, domain_end, _level);
+  return grid;
+}
+
 bool ExportGraph_ToJobs::operator()()
 {
@@ -77 +89 @@
 
   // gather info about the domain
-  double begin[NDIM] = { 0., 0., 0. };
-  RealSpaceMatrix M = World::getInstance().getDomain().getM();
-  M *= 1./AtomicLengthToAngstroem;  // scale to atomic length units
-  const double size = std::max( std::max(M.at(0,0), M.at(1,1)), M.at(2,2));
-  double end[NDIM] = { size, size, size };
+  const SamplingGridProperties grid(getDomainGrid(level));
   const ParserTypes jobtype =
       FormatParserStorage::getInstance().getTypeFromName("mpqc");
@@ -99 +107 @@
       FragmentJob::ptr testJob(
 #ifdef HAVE_JOBMARKET
-          new MPQCJob(JobId::IllegalJob, output.str(), begin, end, level)
+          new MPQCJob(JobId::IllegalJob, output.str(), grid.begin, grid.end, level)
 #else
           new MPQCCommandJob(output.str(), JobId::IllegalJob)