src/programs/mdrun/tests/terminationhelper.cpp

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  35
  36 /*! \internal \file
  37  * \brief Defines functionality used to test mdrun termination
  38  * functionality under different conditions
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "terminationhelper.h"
  46
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/utility/path.h"
  50
  51 #include "testutils/testfilemanager.h"
  52
  53 namespace gmx
  54 {
  55 namespace test
  56 {
  57
  58 TerminationHelper::TerminationHelper(TestFileManager  *fileManager,
  59                                      CommandLine      *mdrunCaller,
  60                                      SimulationRunner *runner)
  61     : mdrunCaller_(mdrunCaller), runner_(runner)
  62 {
  63     runner_->cptFileName_ = fileManager->getTemporaryFilePath(".cpt");
  64     runner_->useTopGroAndNdxFromDatabase("spc2");
  65 }
  66
  67 void TerminationHelper::runFirstMdrun(const std::string &expectedCptFileName)
  68 {
  69     CommandLine firstPart(*mdrunCaller_);
  70     // Stop after 0.036 ms, which should be short enough that
  71     // numSteps isn't reached first.
  72     firstPart.addOption("-maxh", 1e-7);
  73     firstPart.addOption("-nstlist", 1);
  74     firstPart.addOption("-cpo", runner_->cptFileName_);
  75     ASSERT_EQ(0, runner_->callMdrun(firstPart));
  76     EXPECT_EQ(true, File::exists(expectedCptFileName, File::returnFalseOnError)) << expectedCptFileName << " was not found";
  77 }
  78
  79 void TerminationHelper::runSecondMdrun()
  80 {
  81     CommandLine secondPart(*mdrunCaller_);
  82     secondPart.addOption("-cpi", runner_->cptFileName_);
  83     secondPart.addOption("-nsteps", 2);
  84     ASSERT_EQ(0, runner_->callMdrun(secondPart));
  85 }
  86
  87 void TerminationHelper::runSecondMdrunWithNoAppend()
  88 {
  89     CommandLine secondPart(*mdrunCaller_);
  90     secondPart.addOption("-cpi", runner_->cptFileName_);
  91     secondPart.addOption("-nsteps", 2);
  92     secondPart.append("-noappend");
  93     ASSERT_EQ(0, runner_->callMdrun(secondPart));
  94 }
  95
  96 }  // namespace test
  97 }  // namespace gmx