Started checkpoint test. Will remove all files generated and reuse sy…

…stems for all tests
HamiedAsadi · Oct 6, 2021 · 4367b87 · 4367b87
1 parent 9058f67
commit 4367b87
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Showing 8 changed files with 62 additions and 4 deletions.
diff --git a/CMake/FileLists.cmake b/CMake/FileLists.cmake
@@ -14,9 +14,9 @@ set(sources
    src/CheckpointOutput.cpp
    src/CheckpointSetup.cpp
    src/DCDlib.cpp
-   src/ExtendedSystemOutput.cpp
    src/EnPartCntSampleOutput.cpp
    src/ExtendedSystem.cpp
+   src/ExtendedSystemOutput.cpp
    src/Ewald.cpp
    src/EwaldCached.cpp
    src/FFConst.cpp
@@ -87,11 +87,11 @@ set(headers
    src/CoordinateSetup.h
    src/CPUSide.h
    src/DCDlib.h
-   src/ExtendedSystemOutput.h
    src/EnergyTypes.h
    src/EnPartCntSampleOutput.h
    src/EnsemblePreprocessor.h
    src/ExtendedSystem.h
+   src/ExtendedSystemOutput.h
    src/Ewald.h
    src/EwaldCached.h  
    src/FFAngles.h

diff --git a/src/CheckpointSetup.h b/src/CheckpointSetup.h
@@ -72,6 +72,10 @@ class CheckpointSetup
 #if GOMC_LIB_MPI  
   void SetParallelTemperingWasEnabled();
   void SetPRNGVariablesPT(PRNG & prng);
+#endif
+
+#if GOMC_GTEST
+
 #endif
 
   std::string filename;

diff --git a/src/ExposeIntrinsicsToGTest.h b/src/ExposeIntrinsicsToGTest.h
@@ -0,0 +1,5 @@
+#if GOMC_GTEST
+MoleculeLookup & GetMolLookup(){
+    return system->molLookup;
+}
+#endif
diff --git a/src/Simulation.cpp b/src/Simulation.cpp
@@ -182,3 +182,9 @@ bool Simulation::RecalculateAndCheck(void)
 
   return compare;
 }
+
+#if GOMC_GTEST
+MoleculeLookup & Simulation::GetMolLookup(){
+    return system->molLookup;
+}
+#endif
diff --git a/src/Simulation.h b/src/Simulation.h
@@ -6,7 +6,6 @@ along with this program, also can be found at <http://www.gnu.org/licenses/>.
 ********************************************************************************/
 #ifndef SIMULATION_H
 #define SIMULATION_H
-
 //Member vars
 #include "CPUSide.h"
 #include "System.h"
@@ -24,7 +23,9 @@ class Simulation
 
   void RunSimulation(void);
   bool RecalculateAndCheck(void);
-
+  #if GOMC_GTEST
+    MoleculeLookup & GetMolLookup();
+  #endif
 private:
   StaticVals * staticValues;
   System * system;

diff --git a/test/FileList.cmake b/test/FileList.cmake
@@ -6,6 +6,7 @@ set(TestSources
     test/src/CircuitTester.cpp
     test/src/PSFParserTest.cpp
     test/src/ConsistentTrajectoryTest.cpp
+    test/src/CheckpointTest.cpp
 )
 
 set(TestHeaders

diff --git a/test/GoogleTest.cmake b/test/GoogleTest.cmake
@@ -40,6 +40,7 @@ function(add_GCMC_test name)
       add_test(NAME MolLookupTest_GCMC COMMAND CheckConsensusBeta)
       #add_test(NAME PSFParserTest_GCMC COMMAND CheckProtAndWaterTest)
       add_test(NAME ConsistentTrajectoryTest_GCMC COMMAND CheckPDBTrajCoordinates)
+      add_test(NAME CheckpointTest_GCMC COMMAND CheckMollookup)
       add_test(NAME EndianTest_GCMC COMMAND TestBitSwap)
 endfunction(add_GCMC_test)
 
@@ -55,6 +56,7 @@ function(add_GEMC_test name)
       add_test(NAME MolLookupTest_GEMC COMMAND CheckConsensusBeta)
       #add_test(NAME PSFParserTest_GEMC COMMAND CheckProtAndWaterTest)
       add_test(NAME ConsistentTrajectoryTest_GEMC COMMAND CheckPDBTrajCoordinates)
+      add_test(NAME CheckpointTest_GEMC COMMAND CheckMollookup)
       add_test(NAME EndianTest_GEMC COMMAND TestBitSwap)
 endfunction(add_GEMC_test)
 

diff --git a/test/src/CheckpointTest.cpp b/test/src/CheckpointTest.cpp
@@ -0,0 +1,39 @@
+#include <gtest/gtest.h>
+#include "PDBSetup.h"
+#include "MolSetup.h"
+#include "BondAdjacencyList.h"
+#include "ConfigSetup.h"
+#include "FFSetup.h"        //For geometry kinds
+#include "FFConst.h"
+#include "Reader.h"
+#include "InputFileReader.h"
+#include "Simulation.h"
+#include<unistd.h> 
+/* There are 4 cases for restarting from checkpoint 
+
+1) Base Case:
+    The first run.  
+    Checkpoint Setup  - RestartFromCheckpoint = false
+    Checkpoint Output - RestartFromCheckpoint = false
+
+2) The first restart from checkpoint
+    Checkpoint Setup  - RestartFromCheckpoint = true
+    Checkpoint Output - RestartFromCheckpoint = true
+
+3) The Nth restart from checkpoint from a prev checkpoint
+    Checkpoint Setup  - RestartFromCheckpoint = true
+    Checkpoint Output - RestartFromCheckpoint = true
+
+*/
+TEST(CheckpointTest, CheckAR_KR) {
+    chdir("./test/input/Checkpoint/AR_KR/Base/");
+    Simulation base("in.conf");
+    base.RunSimulation();
+    chdir("../K_1");
+    Simulation K_1("in.conf");
+    K_1.RunSimulation();
+    chdir("../K_N");
+    Simulation K_N("in.conf");
+    K_N.RunSimulation();
+    chdir("../../../../..");
+}