Changeset 917be8

Timestamp:

Jul 2, 2012, 7:54:13 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

23d10f

Parents:

c4f43e

git-author:

Frederik Heber <heber@…> (04/23/12 11:43:07)

git-committer:

Frederik Heber <heber@…> (07/02/12 07:54:13)

Message:

MPQCCommandJob now takes command argument to the mpqc executable.

• This allows to use stand-in mpqc instead of true mpqc executable.

Location:

src/Fragmentation/Automation

Files:

• Jobs/MPQCCommandJob.cpp (modified) (1 diff)
• Jobs/MPQCCommandJob.hpp (modified) (1 diff)
• controller.cpp (modified) (5 diffs)

src/Fragmentation/Automation/Jobs/MPQCCommandJob.cpp

@@ -53 +53 @@
  * @param _inputfile string of inputfile contents
  * @param _JobId id of this job
+ * @param command mpqc command, "mpqc" as default
  */
-MPQCCommandJob::MPQCCommandJob(const std::string _inputfile, const JobId_t _JobId) :
-    SystemCommandJob("mpqc", _inputfile, _JobId)
+MPQCCommandJob::MPQCCommandJob(
+    const std::string &_inputfile,
+    const JobId_t _JobId,
+    const std::string &command) :
+    SystemCommandJob(command, _inputfile, _JobId)
 {}
 

src/Fragmentation/Automation/Jobs/MPQCCommandJob.hpp

@@ -33 +33 @@
   friend class MPQCCommandJobTest;
 public:
-  MPQCCommandJob(const std::string _inputfile, const JobId_t _JobId);
+  MPQCCommandJob(const std::string &_inputfile, const JobId_t _JobId, const std::string &_command = std::string("mpqc"));
   ~MPQCCommandJob();
 

src/Fragmentation/Automation/controller.cpp

@@ -81 +81 @@
  *
  * @param jobs created job is added to this vector
+ * @param command mpqc command to execute
  * @param filename filename being argument to job
  * @param nextid id for this job
@@ -86 +87 @@
 void parsejob(
     std::vector<FragmentJob::ptr> &jobs,
+    const std::string &command,
     const std::string &filename,
     const JobId_t nextid)
@@ -94 +96 @@
   std::string output((std::istreambuf_iterator<char>(file)),
       std::istreambuf_iterator<char>());
-  FragmentJob::ptr testJob( new MPQCCommandJob(output, nextid) );
+  FragmentJob::ptr testJob( new MPQCCommandJob(output, nextid, command) );
   jobs.push_back(testJob);
   file.close();
@@ -229 +231 @@
       case AddJobsIndex:
       {
-        if (argc < 5) {
-          ELOG(1, "Please add a filename for the MPQCCommandJob.");
+        if (argc < 6) {
+          ELOG(1, "'addjobs' requires at least two options: [mpqc] [list of input files ...].");
         } else {
           // get an id for every filename
-          controller.requestIds(argv[1], argv[2], argc-4);
+          controller.requestIds(argv[1], argv[2], argc-5);
         }
         break;
@@ -273 +275 @@
       {
         std::vector<FragmentJob::ptr> jobs;
-        if (argc < 5) {
+        if (argc < 6) {
           ELOG(1, "Please add a filename for the MPQCCommandJob.");
         } else {
-          for (int argcount = 4; argcount < argc; ++argcount) {
+          const std::string command(argv[4]);
+          for (int argcount = 5; argcount < argc; ++argcount) {
             const JobId_t next_id = controller.getAvailableId();
             const std::string filename(argv[argcount]);
             LOG(1, "INFO: Creating MPQCCommandJob with filename'"
                 +filename+"', and id "+toString(next_id)+".");
-            parsejob(jobs, filename, next_id);
+            parsejob(jobs, command, filename, next_id);
           }
           controller.addJobs(jobs);