Remove changes to the test cases.

author Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>

Mon, 20 Sep 2021 11:28:47 +0000 (13:28 +0200)

committer Magnus Lundborg <magnus.lundborg@scilifelab.se>

Tue, 5 Oct 2021 11:38:46 +0000 (11:38 +0000)
author Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>
Mon, 20 Sep 2021 11:28:47 +0000 (13:28 +0200)
committer Magnus Lundborg <magnus.lundborg@scilifelab.se>
Tue, 5 Oct 2021 11:38:46 +0000 (11:38 +0000)
diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp

index 6ced2038278bd10b8b6600973b33ee7bca5ee606..3d51e98bd88468b131c75e8826acbbefb6d811bc 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
@@ -251,11 +251,6 @@ public:
  
      void setSoftcoreAlpha(const real scAlpha) { fepVals_.sc_alpha = scAlpha; }
      void setSoftcoreCoulomb(const bool scCoulomb) { fepVals_.bScCoul = scCoulomb; }
-    void setSoftcoreType(const SoftcoreType softcoreType)
-    {
-        fepVals_.softcoreFunction = softcoreType;
-    }
-
  
      //! get forcerec data as wanted by the nonbonded kernel
      void getForcerec(t_forcerec* fr)
@@ -398,7 +393,7 @@ public:
  };
  
  class NonbondedFepTest :
-    public ::testing::TestWithParam<std::tuple<SoftcoreType, ListInput, PaddedVector<RVec>, real, real, bool>>
+    public ::testing::TestWithParam<std::tuple<ListInput, PaddedVector<RVec>, real, real, bool>>
  {
  protected:
      PaddedVector<RVec>   x_;
@@ -406,18 +401,16 @@ protected:
      real                 lambda_;
      real                 softcoreAlpha_;
      bool                 softcoreCoulomb_;
-    SoftcoreType         softcoreType_;
      TestReferenceData    refData_;
      TestReferenceChecker checker_;
  
      NonbondedFepTest() : checker_(refData_.rootChecker())
      {
-        softcoreType_    = std::get<0>(GetParam());
-        input_           = std::get<1>(GetParam());
-        x_               = std::get<2>(GetParam());
-        lambda_          = std::get<3>(GetParam());
-        softcoreAlpha_   = std::get<4>(GetParam());
-        softcoreCoulomb_ = std::get<5>(GetParam());
+        input_           = std::get<0>(GetParam());
+        x_               = std::get<1>(GetParam());
+        lambda_          = std::get<2>(GetParam());
+        softcoreAlpha_   = std::get<3>(GetParam());
+        softcoreCoulomb_ = std::get<4>(GetParam());
  
          // Note that the reference data for Ewald type interactions has been generated
          // with accurate analytical approximations for the long-range corrections.
@@ -432,7 +425,6 @@ protected:
      {
          input_.frHelper.setSoftcoreAlpha(softcoreAlpha_);
          input_.frHelper.setSoftcoreCoulomb(softcoreCoulomb_);
-        input_.frHelper.setSoftcoreType(softcoreType_);
  
          // get forcerec and interaction_const
          t_forcerec fr;
@@ -504,7 +496,6 @@ std::vector<ListInput> c_interaction = {
  std::vector<real> c_fepLambdas      = { 0.0, 0.5, 1.0 };
  std::vector<real> c_softcoreAlphas  = { 0.0, 0.3 };
  std::vector<bool> c_softcoreCoulomb = { true, false };
-std::vector<SoftcoreType> c_softcoreType = { SoftcoreType::Beutler, SoftcoreType::Gapsys, SoftcoreType::None };
  
  //! Coordinates for testing
  std::vector<PaddedVector<RVec>> c_coordinates = {
@@ -513,8 +504,7 @@ std::vector<PaddedVector<RVec>> c_coordinates = {
  
  INSTANTIATE_TEST_SUITE_P(NBInteraction,
                           NonbondedFepTest,
-                         ::testing::Combine(::testing::ValuesIn(c_softcoreType),
-                                            ::testing::ValuesIn(c_interaction),
+                         ::testing::Combine(::testing::ValuesIn(c_interaction),
                                              ::testing::ValuesIn(c_coordinates),
                                              ::testing::ValuesIn(c_fepLambdas),
                                              ::testing::ValuesIn(c_softcoreAlphas),
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_100.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_100.xml

deleted file mode 100644 (file)

index 7fceee2..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_100.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">7.6802835669165956</Real>
-  <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-20.414068018344608</Real>
-      <Real Name="Y">-30.621102027516869</Real>
-      <Real Name="Z">-40.828136036689173</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-21.635647625670902</Real>
-      <Real Name="Y">-32.453471438506362</Real>
-      <Real Name="Z">-43.271295251341805</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">166.97728296873584</Real>
-      <Real Name="Y">250.46592445310341</Real>
-      <Real Name="Z">-333.95456593747133</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_101.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_101.xml

deleted file mode 100644 (file)

index 7fceee2..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_101.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">7.6802835669165956</Real>
-  <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-20.414068018344608</Real>
-      <Real Name="Y">-30.621102027516869</Real>
-      <Real Name="Z">-40.828136036689173</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-21.635647625670902</Real>
-      <Real Name="Y">-32.453471438506362</Real>
-      <Real Name="Z">-43.271295251341805</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">166.97728296873584</Real>
-      <Real Name="Y">250.46592445310341</Real>
-      <Real Name="Z">-333.95456593747133</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_102.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_102.xml

deleted file mode 100644 (file)

index 0223d66..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_102.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">7.6802835669165956</Real>
-  <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550243</Real>
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-    <Vector>
-      <Real Name="X">-20.414068018344608</Real>
-      <Real Name="Y">-30.621102027516869</Real>
-      <Real Name="Z">-40.828136036689173</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-21.635647625670902</Real>
-      <Real Name="Y">-32.453471438506362</Real>
-      <Real Name="Z">-43.271295251341805</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">166.97728296873584</Real>
-      <Real Name="Y">250.46592445310341</Real>
-      <Real Name="Z">-333.95456593747133</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550243</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_103.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_103.xml

deleted file mode 100644 (file)

index 7fceee2..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_103.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">7.6802835669165956</Real>
-  <Real Name="ECoul ">-61.20791980865792</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-20.414068018344608</Real>
-      <Real Name="Y">-30.621102027516869</Real>
-      <Real Name="Z">-40.828136036689173</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-21.635647625670902</Real>
-      <Real Name="Y">-32.453471438506362</Real>
-      <Real Name="Z">-43.271295251341805</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">166.97728296873584</Real>
-      <Real Name="Y">250.46592445310341</Real>
-      <Real Name="Z">-333.95456593747133</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-124.92756732472033</Real>
-      <Real Name="Y">-187.39135098708019</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_104.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_104.xml

deleted file mode 100644 (file)

index 60b2660..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_104.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">4.1157029519625441</Real>
-  <Real Name="ECoul ">-30.9842283945178</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550226</Real>
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-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
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-    <Vector>
-      <Real Name="X">-84.099431288030971</Real>
-      <Real Name="Y">-126.14914693204652</Real>
-      <Real Name="Z">-168.19886257606194</Real>
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-    <Vector>
-      <Real Name="X">124.92756732472027</Real>
-      <Real Name="Y">187.39135098708013</Real>
-      <Real Name="Z">-249.85513464944029</Real>
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-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550226</Real>
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-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_105.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_105.xml

deleted file mode 100644 (file)

index d2f265f..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_105.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">4.1157029519625468</Real>
-  <Real Name="ECoul ">-30.9842283945178</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550243</Real>
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-    <Vector>
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-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
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-    <Vector>
-      <Real Name="X">124.92756732472033</Real>
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-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550243</Real>
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-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_106.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_106.xml

deleted file mode 100644 (file)

index 60b2660..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_106.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-  <Real Name="EVdw ">4.1157029519625441</Real>
-  <Real Name="ECoul ">-30.9842283945178</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
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-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550226</Real>
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-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550226</Real>
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-  </Shift-Forces>
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diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_107.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_107.xml

deleted file mode 100644 (file)

index 60b2660..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_107.xml
+++ /dev/null
@@ -1,38 +0,0 @@
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-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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-  <Real Name="EVdw ">4.1157029519625441</Real>
-  <Real Name="ECoul ">-30.9842283945178</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-40.828136036689301</Real>
-      <Real Name="Y">-61.242204055033611</Real>
-      <Real Name="Z">418.05399722550226</Real>
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-    <Vector>
-      <Real Name="X">0</Real>
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-      <Real Name="Z">0</Real>
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-      <Real Name="X">124.92756732472027</Real>
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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

index d050e9f..0000000
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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

index 0f00800..0000000
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deleted file mode 100644 (file)

index b5fed0e..0000000
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deleted file mode 100644 (file)

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deleted file mode 100644 (file)

index 51292d9..0000000
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deleted file mode 100644 (file)

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-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-74.001952981868754</Real>
-      <Real Name="Y">-111.00292947280317</Real>
-      <Real Name="Z">-148.00390596373751</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">177.92873649694485</Real>
-      <Real Name="Y">266.89310474541685</Real>
-      <Real Name="Z">-355.8574729938893</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-103.9267835150761</Real>
-      <Real Name="Y">-155.89017527261367</Real>
-      <Real Name="Z">503.86137895762681</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_95.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_95.xml

deleted file mode 100644 (file)

index d050e9f..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_95.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">2.7171771491117589</Real>
-  <Real Name="ECoul ">76.897537343641645</Real>
-  <Real Name="dVdlCoul ">188.52893909837877</Real>
-  <Real Name="dVdlVdw ">-5.4343542982235178</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-103.9267835150761</Real>
-      <Real Name="Y">-155.89017527261367</Real>
-      <Real Name="Z">503.86137895762681</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-74.001952981868754</Real>
-      <Real Name="Y">-111.00292947280317</Real>
-      <Real Name="Z">-148.00390596373751</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">177.92873649694485</Real>
-      <Real Name="Y">266.89310474541685</Real>
-      <Real Name="Z">-355.8574729938893</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-103.9267835150761</Real>
-      <Real Name="Y">-155.89017527261367</Real>
-      <Real Name="Z">503.86137895762681</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_96.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_96.xml

deleted file mode 100644 (file)

index 47ea9c0..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_96.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">11.244864181870648</Real>
-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-40.828136036689216</Real>
-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">40.828136036689173</Real>
-      <Real Name="Y">61.242204055033781</Real>
-      <Real Name="Z">81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">209.02699861275138</Real>
-      <Real Name="Y">313.54049791912661</Real>
-      <Real Name="Z">-418.05399722550226</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_97.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_97.xml

deleted file mode 100644 (file)

index 47ea9c0..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_97.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">11.244864181870648</Real>
-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-40.828136036689216</Real>
-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">40.828136036689173</Real>
-      <Real Name="Y">61.242204055033781</Real>
-      <Real Name="Z">81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">209.02699861275138</Real>
-      <Real Name="Y">313.54049791912661</Real>
-      <Real Name="Z">-418.05399722550226</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_98.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_98.xml

deleted file mode 100644 (file)

index 47ea9c0..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_98.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">11.244864181870648</Real>
-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-40.828136036689216</Real>
-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">40.828136036689173</Real>
-      <Real Name="Y">61.242204055033781</Real>
-      <Real Name="Z">81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">209.02699861275138</Real>
-      <Real Name="Y">313.54049791912661</Real>
-      <Real Name="Z">-418.05399722550226</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_99.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_99.xml

deleted file mode 100644 (file)

index 47ea9c0..0000000
--- a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_99.xml
+++ /dev/null
@@ -1,38 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Real Name="EVdw ">11.244864181870648</Real>
-  <Real Name="ECoul ">-91.43161122279804</Real>
-  <Real Name="dVdlCoul ">60.44738282828024</Real>
-  <Real Name="dVdlVdw ">-7.1291612299081022</Real>
-  <Sequence Name="Forces">
-    <Int Name="Length">4</Int>
-    <Vector>
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-40.828136036689216</Real>
-      <Real Name="Y">-61.242204055033739</Real>
-      <Real Name="Z">-81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">40.828136036689173</Real>
-      <Real Name="Y">61.242204055033781</Real>
-      <Real Name="Z">81.656272073378346</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">209.02699861275138</Real>
-      <Real Name="Y">313.54049791912661</Real>
-      <Real Name="Z">-418.05399722550226</Real>
-    </Vector>
-  </Sequence>
-  <Shift-Forces Name="Shift-forces">
-    <Vector Name="Central">
-      <Real Name="X">-209.02699861275136</Real>
-      <Real Name="Y">-313.54049791912666</Real>
-      <Real Name="Z">418.05399722550226</Real>
-    </Vector>
-  </Shift-Forces>
-</ReferenceData>
diff --git a/src/gromacs/listed_forces/tests/pairs.cpp b/src/gromacs/listed_forces/tests/pairs.cpp

index c3a9416e9074d0d3766dc0fc5f5b15744663f21d..bc5efc5e463314503d63d328c4e6ffcd48a4c1a9 100644 (file)
--- a/src/gromacs/listed_forces/tests/pairs.cpp
+++ b/src/gromacs/listed_forces/tests/pairs.cpp
@@ -166,7 +166,7 @@ public:
          fepVals_.sc_alpha         = 0.3;
          fepVals_.sc_power         = 1;
          fepVals_.sc_r_power       = 6.0;
-        fepVals_.sc_sigma         = 0.85;
+        fepVals_.sc_sigma         = 0.3;
          fepVals_.sc_sigma_min     = 0.3;
          fepVals_.bScCoul          = true;
          fepVals_.softcoreFunction = SoftcoreType::Beutler;
@@ -315,7 +315,7 @@ protected:
          checker_.setDefaultTolerance(tolerance);
      }
  
-    void testOneIfunc(TestReferenceChecker* checker, const real lambda, const SoftcoreType softcoreType)
+    void testOneIfunc(TestReferenceChecker* checker, const real lambda)
      {
          SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]);
  
@@ -339,7 +339,6 @@ protected:
  
          t_forcerec* fr = frHelper.get();
          fr->efep = input_.fep ? FreeEnergyPerturbationType::Yes : FreeEnergyPerturbationType::No;
-        fr->ic->softCoreParameters->softcoreType = softcoreType;
          if (pbcType_ != PbcType::No)
          {
              fr->bMolPBC = true;
@@ -420,18 +419,14 @@ protected:
              const int numLambdas = 3;
              for (int i = 0; i < numLambdas; ++i)
              {
-                const real lambda = i / (numLambdas - 1.0);
-                for (SoftcoreType c : EnumerationWrapper<SoftcoreType>{})
-                {
-                    auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
-                    auto softcoreChecker = lambdaChecker.checkCompound("Sofcore", enumValueToString(c));
-                    testOneIfunc(&softcoreChecker, lambda, c);
-                }
+                const real lambda        = i / (numLambdas - 1.0);
+                auto       lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
+                testOneIfunc(&lambdaChecker, lambda);
              }
          }
          else
          {
-            testOneIfunc(&thisChecker, 0.0, SoftcoreType::None);
+            testOneIfunc(&thisChecker, 0.0);
          }
      }
  };
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml

index c2b302ff504d5cc7628b3dfb480b274e04432b34..9e4ad670349a2e7362483985234f78311f01c420 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml
@@ -4,289 +4,97 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">0.21407271220614837</Real>
-          <Real Name="Epot LJ14">-0.39771349695163671</Real>
-          <Real Name="dVdlCoul ">-0.21851037383566912</Real>
-          <Real Name="dVdlVdw ">0.41875860652489377</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0.030442842705220918</Real>
-              <Real Name="Y">0.033210373860240998</Real>
-              <Real Name="Z">0.035977905015261082</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">0.89301764058624677</Real>
-              <Real Name="Y">1.7860352811724916</Real>
-              <Real Name="Z">2.6790529217587382</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">-0.92346048329146768</Real>
-              <Real Name="Y">-1.8192456550327325</Real>
-              <Real Name="Z">-2.7150308267739991</Real>
-            </Vector>
-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="gapsys">
-          <Real Name="Epot Coulomb14">0.21407271220614837</Real>
-          <Real Name="Epot LJ14">-0.39771349695163671</Real>
-          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0.030442842705220918</Real>
-              <Real Name="Y">0.033210373860240998</Real>
-              <Real Name="Z">0.035977905015261082</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">0.89301764058624677</Real>
-              <Real Name="Y">1.7860352811724916</Real>
-              <Real Name="Z">2.6790529217587382</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">-0.92346048329146768</Real>
-              <Real Name="Y">-1.8192456550327325</Real>
-              <Real Name="Z">-2.7150308267739991</Real>
-            </Vector>
-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="none">
-          <Real Name="Epot Coulomb14">0.21407271220614837</Real>
-          <Real Name="Epot LJ14">-0.39771349695163671</Real>
-          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0.030442842705220918</Real>
-              <Real Name="Y">0.033210373860240998</Real>
-              <Real Name="Z">0.035977905015261082</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">0.89301764058624677</Real>
-              <Real Name="Y">1.7860352811724916</Real>
-              <Real Name="Z">2.6790529217587382</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">-0.92346048329146768</Real>
-              <Real Name="Y">-1.8192456550327325</Real>
-              <Real Name="Z">-2.7150308267739991</Real>
-            </Vector>
-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
+        <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+        <Real Name="Epot LJ14">-0.39771349695163671</Real>
+        <Real Name="dVdlCoul ">-0.21851037383566912</Real>
+        <Real Name="dVdlVdw ">0.41875860652489377</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
+            <Real Name="X">0.030442842705220918</Real>
+            <Real Name="Y">0.033210373860240998</Real>
+            <Real Name="Z">0.035977905015261082</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0.89301764058624677</Real>
+            <Real Name="Y">1.7860352811724916</Real>
+            <Real Name="Z">2.6790529217587382</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-0.92346048329146768</Real>
+            <Real Name="Y">-1.8192456550327325</Real>
+            <Real Name="Z">-2.7150308267739991</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
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        <Lambda Name="0.5">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">0.10595201107466379</Real>
-          <Real Name="Epot LJ14">-0.19369895958475428</Real>
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-          <Real Name="dVdlVdw ">0.39750692921973912</Real>
-          <Sequence Name="Forces">
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-              <Real Name="X">0.015221397582715825</Real>
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-        <Sofcore Name="gapsys">
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-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
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-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
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+        <Real Name="Epot Coulomb14">0.10595201107466379</Real>
+        <Real Name="Epot LJ14">-0.19369895958475428</Real>
+        <Real Name="dVdlCoul ">-0.21402396676422034</Real>
+        <Real Name="dVdlVdw ">0.39750692921973912</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
+            <Real Name="X">0.015221397582715825</Real>
+            <Real Name="Y">0.016605160999326352</Real>
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+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
        <Lambda Name="1">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.20983019696952224</Real>
-          <Real Name="dVdlVdw ">0.37749364747323017</Real>
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-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.13872167738255298</Real>
-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
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-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.21407271220614837</Real>
-          <Real Name="dVdlVdw ">0.39771349695163671</Real>
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-        </Sofcore>
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+        <Real Name="Epot LJ14">0</Real>
+        <Real Name="dVdlCoul ">-0.20983019696952224</Real>
+        <Real Name="dVdlVdw ">0.37749364747323017</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
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+            <Real Name="Z">0</Real>
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+            <Real Name="Z">0</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
      </FEP>
    </FunctionType>
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml

index 7ebc7e1a9eb9b63a24d55c89f02cee986a57e661..1af29241e3a3102c6c5aa9fc186a4ef679393ccd 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml
@@ -4,289 +4,97 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
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-          <Real Name="Epot Coulomb14">0.1445520414957524</Real>
-          <Real Name="Epot LJ14">-0.3979723893321509</Real>
-          <Real Name="dVdlCoul ">-0.14898844529427274</Real>
-          <Real Name="dVdlVdw ">0.41901751034443802</Real>
-          <Sequence Name="Forces">
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-              <Real Name="X">0.010987624164811038</Real>
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-        <Sofcore Name="gapsys">
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-          <Real Name="dVdlVdw ">0.3979723893321509</Real>
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-          <Real Name="dVdlVdw ">0.3979723893321509</Real>
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-              <Real Name="Y">-1.2402896712352409</Real>
-              <Real Name="Z">-1.915372627676917</Real>
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-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">-0.0054938120824055189</Real>
-              <Real Name="Y">-0.010987624164811026</Real>
-              <Real Name="Z">-0.071419557071271692</Real>
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-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="none">
-          <Real Name="Epot Coulomb14">0.072276020747876202</Real>
-          <Real Name="Epot LJ14">-0.19898619466607545</Real>
-          <Real Name="dVdlCoul ">-0.1445520414957524</Real>
-          <Real Name="dVdlVdw ">0.3979723893321509</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0.0054938120824055189</Real>
-              <Real Name="Y">0.010987624164811026</Real>
-              <Real Name="Z">0.071419557071271692</Real>
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-            <Vector>
-              <Real Name="X">0.44650882029312339</Real>
-              <Real Name="Y">0.89301764058624578</Real>
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-            <Vector Name="Central">
-              <Real Name="X">-0.0054938120824055189</Real>
-              <Real Name="Y">-0.010987624164811026</Real>
-              <Real Name="Z">-0.071419557071271692</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
+        <Real Name="Epot Coulomb14">0.071191990173256878</Real>
+        <Real Name="Epot LJ14">-0.19382840291531345</Real>
+        <Real Name="dVdlCoul ">-0.14450329606174245</Real>
+        <Real Name="dVdlVdw ">0.39776582160013413</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
+            <Real Name="X">0.0054936782176173184</Real>
+            <Real Name="Y">0.010987356435234625</Real>
+            <Real Name="Z">0.07141781682902508</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0.42958890996342458</Real>
+            <Real Name="Y">0.85917781992684816</Real>
+            <Real Name="Z">1.2887667298902727</Real>
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+          <Vector>
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+            <Real Name="Y">-0.87016517636208279</Real>
+            <Real Name="Z">-1.3601845467192979</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-0.0054936782176173184</Real>
+            <Real Name="Y">-0.010987356435234625</Real>
+            <Real Name="Z">-0.07141781682902508</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
        <Lambda Name="1">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.14031078405845462</Real>
-          <Real Name="dVdlVdw ">0.37775252841519097</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
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-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-            <Vector>
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-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
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-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="gapsys">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.069201006672157006</Real>
-          <Real Name="dVdlVdw ">0.3979723893321509</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
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-              <Real Name="Y">0</Real>
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-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
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-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="none">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">-0.1445520414957524</Real>
-          <Real Name="dVdlVdw ">0.3979723893321509</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
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-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
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-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
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-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
+        <Real Name="Epot Coulomb14">0</Real>
+        <Real Name="Epot LJ14">0</Real>
+        <Real Name="dVdlCoul ">-0.14031078405845462</Real>
+        <Real Name="dVdlVdw ">0.37775252841519097</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
      </FEP>
    </FunctionType>
diff --git a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml

index a5e1fff1ad662de7dfa85a2929b67d8b24a1aa12..c55987fc818bedd82b8714f33e79e34b7f250445 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml
@@ -4,289 +4,97 @@
    <FunctionType Name="LJ14">
      <FEP Name="Yes">
        <Lambda Name="0">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
-          <Real Name="Epot LJ14">-0.79539132295421022</Real>
-          <Real Name="dVdlCoul ">0.3385142675285866</Real>
-          <Real Name="dVdlVdw ">0.83748154200529312</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">1.6088959673922179</Real>
-              <Real Name="Y">3.2177919347844322</Real>
-              <Real Name="Z">4.8266879021766504</Real>
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-            <Vector>
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-              <Real Name="Y">1.7860352811724916</Real>
-              <Real Name="Z">2.6790529217587382</Real>
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-              <Real Name="Z">-7.5057408239353887</Real>
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-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
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-              <Real Name="Y">-3.2177919347844322</Real>
-              <Real Name="Z">-4.8266879021766504</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="gapsys">
-          <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
-          <Real Name="Epot LJ14">-0.79539132295421022</Real>
-          <Real Name="dVdlCoul ">0.33407655239047818</Real>
-          <Real Name="dVdlVdw ">0.79539132295421022</Real>
-          <Sequence Name="Forces">
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-            </Vector>
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-        <Sofcore Name="none">
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-          <Real Name="Epot LJ14">-0.79539132295421022</Real>
-          <Real Name="dVdlCoul ">0.33407655239047818</Real>
-          <Real Name="dVdlVdw ">0.79539132295421022</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
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+        <Real Name="Epot LJ14">-0.79539132295421022</Real>
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+        <Real Name="dVdlVdw ">0.83748154200529312</Real>
+        <Sequence Name="Forces">
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+            <Real Name="Y">1.5431521217414814</Real>
+            <Real Name="Z">2.3147281826122228</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0.42958890996342458</Real>
+            <Real Name="Y">0.85917781992684816</Real>
+            <Real Name="Z">1.2887667298902727</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-1.2011649708341661</Real>
+            <Real Name="Y">-2.4023299416683295</Real>
+            <Real Name="Z">-3.6034949125024953</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-0.77157606087074149</Real>
+            <Real Name="Y">-1.5431521217414814</Real>
+            <Real Name="Z">-2.3147281826122228</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
        <Lambda Name="1">
-        <Sofcore Name="beutler">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">0.32983398364534788</Real>
-          <Real Name="dVdlVdw ">0.75495162409282812</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
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-            <Vector>
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-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
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-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="gapsys">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">0.24565017842507153</Real>
-          <Real Name="dVdlVdw ">0.79539132295421022</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
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-            <Vector>
-              <Real Name="X">0</Real>
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-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
-        <Sofcore Name="none">
-          <Real Name="Epot Coulomb14">0</Real>
-          <Real Name="Epot LJ14">0</Real>
-          <Real Name="dVdlCoul ">0.33407655239047818</Real>
-          <Real Name="dVdlVdw ">0.79539132295421022</Real>
-          <Sequence Name="Forces">
-            <Int Name="Length">3</Int>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-            <Vector>
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Sequence>
-          <Shift-Forces Name="Shift-forces">
-            <Vector Name="Central">
-              <Real Name="X">0</Real>
-              <Real Name="Y">0</Real>
-              <Real Name="Z">0</Real>
-            </Vector>
-          </Shift-Forces>
-        </Sofcore>
+        <Real Name="Epot Coulomb14">0</Real>
+        <Real Name="Epot LJ14">0</Real>
+        <Real Name="dVdlCoul ">0.32983398364534788</Real>
+        <Real Name="dVdlVdw ">0.75495162409282812</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">3</Int>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
        </Lambda>
      </FEP>
    </FunctionType>
author	Sebastian Kehl <sebastian.kehl@mpcdf.mpg.de>
	Mon, 20 Sep 2021 11:28:47 +0000 (13:28 +0200)
committer	Magnus Lundborg <magnus.lundborg@scilifelab.se>
	Tue, 5 Oct 2021 11:38:46 +0000 (11:38 +0000)
src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp		patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_100.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_101.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_102.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_103.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_104.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_105.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_106.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_107.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_36.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_37.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_38.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_39.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_40.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_41.xml	[deleted file]	patch \| blob \| history
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src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_43.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_44.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_45.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_46.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_47.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_48.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_49.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_50.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_51.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_52.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_53.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_54.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_55.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_56.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_57.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_58.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_59.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_60.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_61.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_62.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_63.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_64.xml	[deleted file]	patch \| blob \| history
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src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_66.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_67.xml	[deleted file]	patch \| blob \| history
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src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_77.xml	[deleted file]	patch \| blob \| history
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src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_80.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_81.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_82.xml	[deleted file]	patch \| blob \| history
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src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_98.xml	[deleted file]	patch \| blob \| history
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_99.xml	[deleted file]	patch \| blob \| history
src/gromacs/listed_forces/tests/pairs.cpp		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.xml		patch \| blob \| history
src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml		patch \| blob \| history