Changeset 019b96

Timestamp:

Sep 17, 2014, 10:34:02 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

67a9d5

Parents:

365a44

git-author:

Frederik Heber <heber@…> (05/22/14 16:19:40)

git-committer:

Frederik Heber <heber@…> (09/17/14 22:34:02)

Message:

SystemCommandJob now allows for resetting the command in derived classes.

• command is just protected.
• MPQCCommandJob::resetCommand() allows overwrite to MPQCCommandFragmentController.
• MPQCCommandFragmentController::addJobsFromQueue() allows setting of new command.
• FragmentationAutomationAction::performCalls() sets params.executable.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)
• Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified) (2 diffs)
• Fragmentation/Automation/MPQCCommandFragmentController.hpp (modified) (2 diffs)
• Jobs/MPQCCommandJob.hpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -171 +171 @@
     // Phase Two: add MPQCJobs and send
     const size_t NoJobs = mpqccontroller.addJobsFromQueue(
+        params.executable.get().string(),
         params.DoLongrange.get() ? MPQCData::DoSampleDensity : MPQCData::DontSampleDensity,
         params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,

src/Fragmentation/Automation/MPQCCommandFragmentController.cpp

@@ -60 +60 @@
 
 bool MPQCCommandFragmentController::addJobsFromQueue(
+    const std::string _command,
     const MPQCData::DoLongrange_t _DoLongrange,
     const MPQCData::DoValenceOnly_t _DoValenceOnly,
@@ -71 +72 @@
       ++jobiter) {
     MPQCCommandJob *job = boost::polymorphic_downcast<MPQCCommandJob *>(jobiter->get());
+    job->resetCommand(_command);
 //    job->DoLongrange = _DoLongrange;
 //    job->DoValenceOnly = _DoValenceOnly;

src/Fragmentation/Automation/MPQCCommandFragmentController.hpp

@@ -50 +50 @@
   /** Command Controller to fill its hold of jobs from FragmentJobQueue.
    *
+   * \param _command command to execute
    * \param _DoSampleDensity whether to actually sample the resulting electronic density
    * \param _DoValenceOnly whether to sample just the valence or the total elctron and nuclei density
@@ -56 +57 @@
    */
   bool addJobsFromQueue(
+      const std::string _command,
       const MPQCData::DoLongrange_t _DoLongrange,
       const MPQCData::DoValenceOnly_t _DoValenceOnly,

src/Jobs/MPQCCommandJob.hpp

@@ -51 +51 @@
 
 private:
+  friend class MPQCCommandFragmentController;
   //!> Allow controller access to changing the commands
   void setCommand(const std::string &_command)
@@ -59 +60 @@
   { suffix = _suffix; }
 
+private:
   //!> private default cstor only for serializatio
   MPQCCommandJob();