Amoeba and ATM Force minor cleanup (openmm#4195)

* Amoeba minor cleanup - Fix variable name in string - Remove odd space between variable and period that is inconsistently styled * Replaces random tabs with spaces in ATM Force
erbad · Aug 18, 2023 · f2bdcc7 · f2bdcc7
1 parent 065e34a
commit f2bdcc7
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Showing 4 changed files with 23 additions and 23 deletions.
diff --git a/platforms/common/src/CommonKernels.cpp b/platforms/common/src/CommonKernels.cpp
@@ -7812,19 +7812,19 @@ class CommonCalcATMForceKernel::ForceInfo : public ComputeForceInfo {
 class CommonCalcATMForceKernel::ReorderListener : public ComputeContext::ReorderListener {
 public:
     ReorderListener(ComputeContext& cc, vector<mm_float4>& displVector1, ArrayInterface& displ1,
-		                        vector<mm_float4>& displVector0, ArrayInterface& displ0) :
+                                        vector<mm_float4>& displVector0, ArrayInterface& displ0) :
     cc(cc), displVector1(displVector1), displ1(displ1), displVector0(displVector0), displ0(displ0)  {
     }
     void execute() {
         const vector<int>& id = cc.getAtomIndex();
-	vector<mm_float4> newDisplVectorContext1(cc.getPaddedNumAtoms());
-	vector<mm_float4> newDisplVectorContext0(cc.getPaddedNumAtoms());
+        vector<mm_float4> newDisplVectorContext1(cc.getPaddedNumAtoms());
+        vector<mm_float4> newDisplVectorContext0(cc.getPaddedNumAtoms());
         for (int i = 0; i < cc.getNumAtoms(); i++) {
             newDisplVectorContext1[i] = displVector1[id[i]];
-	    newDisplVectorContext0[i] = displVector0[id[i]];
+            newDisplVectorContext0[i] = displVector0[id[i]];
         }
         displ1.upload(newDisplVectorContext1);
-	displ0.upload(newDisplVectorContext0);
+        displ0.upload(newDisplVectorContext0);
     }
 private:
     ComputeContext& cc;
@@ -7890,7 +7890,7 @@ void CommonCalcATMForceKernel::initKernels(ContextImpl& context, ContextImpl& in
         copyStateKernel->addArg(cc0.getPosq());
         copyStateKernel->addArg(cc1.getPosq());
         copyStateKernel->addArg(displ0);
-	copyStateKernel->addArg(displ1);
+        copyStateKernel->addArg(displ1);
         if (cc.getUseMixedPrecision()) {
             copyStateKernel->addArg(cc.getPosqCorrection());
             copyStateKernel->addArg(cc0.getPosqCorrection());
@@ -7969,7 +7969,7 @@ void CommonCalcATMForceKernel::copyParametersToContext(ContextImpl& context, con
     vector<mm_float4> displVectorContext0(cc.getPaddedNumAtoms(), mm_float4(0, 0, 0, 0));
     for (int i = 0; i < numParticles; i++) {
         displVectorContext1[i] = displVector1[id[i]];
-	displVectorContext0[i] = displVector0[id[i]];
+        displVectorContext0[i] = displVector0[id[i]];
     }
     displ1.upload(displVectorContext1);
     displ0.upload(displVectorContext0);

diff --git a/platforms/reference/src/ReferenceKernels.cpp b/platforms/reference/src/ReferenceKernels.cpp
@@ -2969,7 +2969,7 @@ void ReferenceCalcATMForceKernel::initialize(const System& system, const ATMForc
         Vec3 displacement1, displacement0;
         force.getParticleParameters(i, displacement1, displacement0 );
         displ1[i] = displacement1;
-	displ0[i] = displacement0;
+        displ0[i] = displacement0;
     }
 }
 
@@ -3029,6 +3029,6 @@ void ReferenceCalcATMForceKernel::copyParametersToContext(ContextImpl& context,
         Vec3 displacement1, displacement0;
         force.getParticleParameters(i, displacement1, displacement0 );
         displ1[i] = displacement1;
-	displ0[i] = displacement0;
+        displ0[i] = displacement0;
     }
 }
diff --git a/plugins/amoeba/platforms/common/src/AmoebaCommonKernels.cpp b/plugins/amoeba/platforms/common/src/AmoebaCommonKernels.cpp
@@ -299,7 +299,7 @@ void CommonCalcAmoebaMultipoleForceKernel::initialize(const System& system, cons
         prevDipolesPolar.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevDipolesPolar");
         prevErrors.initialize(cc, 3*numMultipoles*MaxPrevDIISDipoles, elementSize, "prevErrors");
         diisMatrix.initialize(cc, MaxPrevDIISDipoles*MaxPrevDIISDipoles, elementSize, "diisMatrix");
-        diisCoefficients.initialize(cc, MaxPrevDIISDipoles+1, sizeof(float), "diisMatrix");
+        diisCoefficients.initialize(cc, MaxPrevDIISDipoles+1, sizeof(float), "diisCoefficients");
         syncEvent = cc.createEvent();
         hasCreatedEvent = true;
     }
@@ -1748,16 +1748,16 @@ void CommonCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& sy
     int paddedNumAtoms = cc.getPaddedNumAtoms();
     int elementSize = (cc.getUseDoublePrecision() ? sizeof(double) : sizeof(float));
     params.initialize<mm_float2>(cc, paddedNumAtoms, "amoebaGkParams");
-    bornRadii .initialize(cc, paddedNumAtoms, elementSize, "bornRadii");
-    field .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkField");
+    bornRadii.initialize(cc, paddedNumAtoms, elementSize, "bornRadii");
+    field.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkField");
     bornSum.initialize<long long>(cc, paddedNumAtoms, "bornSum");
     bornForce.initialize<long long>(cc, paddedNumAtoms, "bornForce");
-    inducedDipoleS .initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipoleS");
-    inducedDipolePolarS .initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipolePolarS");
+    inducedDipoleS.initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipoleS");
+    inducedDipolePolarS.initialize(cc, 3*paddedNumAtoms, elementSize, "inducedDipolePolarS");
     polarizationType = multipoles->getPolarizationType();
     if (polarizationType != AmoebaMultipoleForce::Direct) {
-        inducedField .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedField");
-        inducedFieldPolar .initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedFieldPolar");
+        inducedField.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedField");
+        inducedFieldPolar.initialize(cc, 3*paddedNumAtoms, sizeof(long long), "gkInducedFieldPolar");
     }
     cc.addAutoclearBuffer(field);
     cc.addAutoclearBuffer(bornSum);

diff --git a/tests/TestATMForce.h b/tests/TestATMForce.h
@@ -95,14 +95,14 @@ void test2Particles() {
         double epot = state.getPotentialEnergy();
         double u0, u1, energy;
         atm->getPerturbationEnergy(context, u1, u0, energy);
-	double epert = u1 - u0;
+        double epert = u1 - u0;
         ASSERT_EQUAL_TOL(lm, context.getParameter(atm->Lambda1()), 1e-6);
         ASSERT_EQUAL_TOL(lm, context.getParameter(atm->Lambda2()), 1e-6);
         ASSERT_EQUAL_TOL(energy, epot, 1e-6);
         ASSERT_EQUAL_TOL(lm*0.5*displ[0]*displ[0], epot, 1e-6);
         ASSERT_EQUAL_TOL(0.0, u0, 1e-6);
         ASSERT_EQUAL_TOL(0.5*displ[0]*displ[0], u1, 1e-6);
-	ASSERT_EQUAL_TOL(0.5*displ[0]*displ[0], epert, 1e-6);
+        ASSERT_EQUAL_TOL(0.5*displ[0]*displ[0], epert, 1e-6);
         ASSERT_EQUAL_VEC(Vec3(-lm*displ[0], 0.0, 0.0), state.getForces()[1], 1e-6);
         ASSERT_EQUAL_TOL(0.0, state.getEnergyParameterDerivatives().at(ATMForce::Lambda1()), 1e-6);
         ASSERT_EQUAL_TOL(0.5*displ[0]*displ[0], state.getEnergyParameterDerivatives().at(ATMForce::Lambda2()), 1e-6);
@@ -518,11 +518,11 @@ int main(int argc, char* argv[]) {
     try {
         initializeTests(argc, argv);
         test2Particles();
-	test2Particles2Displacement0();
-	test2ParticlesSoftCore();
-	test2ParticlesNonbonded();
-	testParticlesCustomExpressionLinear();
-	testParticlesCustomExpressionSoftplus();
+        test2Particles2Displacement0();
+        test2ParticlesSoftCore();
+        test2ParticlesNonbonded();
+        testParticlesCustomExpressionLinear();
+        testParticlesCustomExpressionSoftplus();
         testLargeSystem();
         testMolecules();
         testSimulation();