Code cleanup (#5127)

plugins/amoeba/openmmapi/include/openmm/internal/AmoebaVdwForceImpl.h

@@ -58,9 +58,7 @@ public:
     }
     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
     std::map<std::string, double> getDefaultParameters() {
-       std::map<std::string, double> parameters;
-       parameters[AmoebaVdwForce::Lambda()] = 1.0;
-       return parameters;
+        return {{AmoebaVdwForce::Lambda(), 1.0}};
     }
     std::vector<std::string> getKernelNames();
     /**

plugins/amoeba/openmmapi/include/openmm/internal/AmoebaWcaDispersionForceImpl.h

@@ -56,7 +56,7 @@ public:
     }
     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
     std::map<std::string, double> getDefaultParameters() {
-        return std::map<std::string, double>(); // This force field doesn't define any parameters.
+        return {}; // This force field doesn't define any parameters.
     }
     std::vector<std::string> getKernelNames();
 

plugins/amoeba/openmmapi/include/openmm/internal/HippoNonbondedForceImpl.h

@@ -55,7 +55,7 @@ public:
     }
     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
     std::map<std::string, double> getDefaultParameters() {
-        return std::map<std::string, double>(); // This force doesn't define any parameters.
+        return {}; // This force doesn't define any parameters.
     }
     std::vector<std::string> getKernelNames();
     void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);

plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp

@@ -60,9 +60,7 @@ double AmoebaGeneralizedKirkwoodForceImpl::calcForcesAndEnergy(ContextImpl& cont
 }
 
 std::vector<std::string> AmoebaGeneralizedKirkwoodForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcAmoebaGeneralizedKirkwoodForceKernel::Name());
-    return names;
+    return {CalcAmoebaGeneralizedKirkwoodForceKernel::Name()};
 }
 
 void AmoebaGeneralizedKirkwoodForceImpl::updateParametersInContext(ContextImpl& context) {

plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp

@@ -150,9 +150,7 @@ double AmoebaMultipoleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool
 }
 
 std::vector<std::string> AmoebaMultipoleForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcAmoebaMultipoleForceKernel::Name());
-    return names;
+    return {CalcAmoebaMultipoleForceKernel::Name()};
 }
 
 const int* AmoebaMultipoleForceImpl::getCovalentDegrees() {

plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp

@@ -152,8 +152,6 @@ void AmoebaTorsionTorsionForceImpl::reorderGrid(const TorsionTorsionGrid& grid,
 }
 
 std::vector<std::string> AmoebaTorsionTorsionForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcAmoebaTorsionTorsionForceKernel::Name());
-    return names;
+    return {CalcAmoebaTorsionTorsionForceKernel::Name()};
 }
 

plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp

@@ -245,12 +245,6 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
     // Compute the VdW tapering coefficients.  Mostly copied from amoebaCudaGpu.cpp.
     double cutoff = force.getCutoffDistance();
     double vdwTaper = 0.90; // vdwTaper is a scaling factor, it is not a distance.
-    double c0 = 0.0;
-    double c1 = 0.0;
-    double c2 = 0.0;
-    double c3 = 0.0;
-    double c4 = 0.0;
-    double c5 = 0.0;
 
     double vdwCut = cutoff;
     double vdwTaperCut = vdwTaper*cutoff;
@@ -275,12 +269,12 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
     double denom2 = denom*denom;
     denom = denom * denom2*denom2;
 
-    c0 = vdwCut * vdwCut2 * (vdwCut2 - 5.0 * vdwCut * vdwTaperCut + 10.0 * vdwTaperCut2) * denom;
-    c1 = -30.0 * vdwCut2 * vdwTaperCut2*denom;
-    c2 = 30.0 * (vdwCut2 * vdwTaperCut + vdwCut * vdwTaperCut2) * denom;
-    c3 = -10.0 * (vdwCut2 + 4.0 * vdwCut * vdwTaperCut + vdwTaperCut2) * denom;
-    c4 = 15.0 * (vdwCut + vdwTaperCut) * denom;
-    c5 = -6.0 * denom;
+    double c0 = vdwCut * vdwCut2 * (vdwCut2 - 5.0 * vdwCut * vdwTaperCut + 10.0 * vdwTaperCut2) * denom;
+    double c1 = -30.0 * vdwCut2 * vdwTaperCut2*denom;
+    double c2 = 30.0 * (vdwCut2 * vdwTaperCut + vdwCut * vdwTaperCut2) * denom;
+    double c3 = -10.0 * (vdwCut2 + 4.0 * vdwCut * vdwTaperCut + vdwTaperCut2) * denom;
+    double c4 = 15.0 * (vdwCut + vdwTaperCut) * denom;
+    double c5 = -6.0 * denom;
 
     // Loop over all pairs of types to compute the coefficient.
     // Copied over from TINKER - numerical integration.
@@ -347,9 +341,7 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
 }
 
 std::vector<std::string> AmoebaVdwForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcAmoebaVdwForceKernel::Name());
-    return names;
+    return {CalcAmoebaVdwForceKernel::Name()};
 }
 
 void AmoebaVdwForceImpl::updateParametersInContext(ContextImpl& context) {

plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp

@@ -133,9 +133,7 @@ double AmoebaWcaDispersionForceImpl::getTotalMaximumDispersionEnergy(const Amoeb
 }
 
 std::vector<std::string> AmoebaWcaDispersionForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcAmoebaWcaDispersionForceKernel::Name());
-    return names;
+    return {CalcAmoebaWcaDispersionForceKernel::Name()};
 }
 
 void AmoebaWcaDispersionForceImpl::updateParametersInContext(ContextImpl& context) {

plugins/amoeba/openmmapi/src/HippoNonbondedForceImpl.cpp

@@ -140,9 +140,7 @@ double HippoNonbondedForceImpl::calcForcesAndEnergy(ContextImpl& context, bool i
 }
 
 std::vector<std::string> HippoNonbondedForceImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(CalcHippoNonbondedForceKernel::Name());
-    return names;
+    return {CalcHippoNonbondedForceKernel::Name()};
 }
 
 void HippoNonbondedForceImpl::getLabFramePermanentDipoles(ContextImpl& context, vector<Vec3>& dipoles) {

plugins/drude/openmmapi/include/openmm/internal/DrudeForceImpl.h

@@ -58,7 +58,7 @@ public:
     }
     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
     std::map<std::string, double> getDefaultParameters() {
-        return std::map<std::string, double>(); // This force field doesn't define any parameters.
+        return {}; // This force field doesn't define any parameters.
     }
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);

plugins/drude/openmmapi/src/DrudeForceImpl.cpp

@@ -120,9 +120,7 @@ double DrudeForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeFor
 }
 
 vector<string> DrudeForceImpl::getKernelNames() {
-    vector<string> names;
-    names.push_back(CalcDrudeForceKernel::Name());
-    return names;
+    return {CalcDrudeForceKernel::Name()};
 }
 
 void DrudeForceImpl::updateParametersInContext(ContextImpl& context) {

plugins/drude/openmmapi/src/DrudeLangevinIntegrator.cpp

@@ -87,9 +87,7 @@ void DrudeLangevinIntegrator::cleanup() {
 }
 
 vector<string> DrudeLangevinIntegrator::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(IntegrateDrudeLangevinStepKernel::Name());
-    return names;
+    return {IntegrateDrudeLangevinStepKernel::Name()};
 }
 
 double DrudeLangevinIntegrator::computeKineticEnergy() {

plugins/drude/openmmapi/src/DrudeSCFIntegrator.cpp

@@ -73,9 +73,7 @@ void DrudeSCFIntegrator::cleanup() {
 }
 
 vector<string> DrudeSCFIntegrator::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(IntegrateDrudeSCFStepKernel::Name());
-    return names;
+    return {IntegrateDrudeSCFStepKernel::Name()};
 }
 
 double DrudeSCFIntegrator::computeKineticEnergy() {

plugins/rpmd/openmmapi/src/RPMDIntegrator.cpp

@@ -78,9 +78,7 @@ void RPMDIntegrator::stateChanged(State::DataType changed) {
 }
 
 vector<string> RPMDIntegrator::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(IntegrateRPMDStepKernel::Name());
-    return names;
+    return {IntegrateRPMDStepKernel::Name()};
 }
 
 void RPMDIntegrator::setPositions(int copy, const vector<Vec3>& positions) {

plugins/rpmd/openmmapi/src/RPMDMonteCarloBarostatImpl.cpp

@@ -155,13 +155,9 @@ void RPMDMonteCarloBarostatImpl::updateRPMDState(ContextImpl& context) {
 }
 
 std::map<std::string, double> RPMDMonteCarloBarostatImpl::getDefaultParameters() {
-    std::map<std::string, double> parameters;
-    parameters[RPMDMonteCarloBarostat::Pressure()] = getOwner().getDefaultPressure();
-    return parameters;
+    return {{RPMDMonteCarloBarostat::Pressure(), getOwner().getDefaultPressure()}};
 }
 
 std::vector<std::string> RPMDMonteCarloBarostatImpl::getKernelNames() {
-    std::vector<std::string> names;
-    names.push_back(ApplyMonteCarloBarostatKernel::Name());
-    return names;
+    return {ApplyMonteCarloBarostatKernel::Name()};
 }

tests/TestCustomCentroidBondForce.h

@@ -52,21 +52,9 @@ void testHarmonicBond() {
     system.addParticle(5.0);
     CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "k*distance(g1,g2)^2");
     force->addPerBondParameter("k");
-    vector<int> particles1;
-    particles1.push_back(0);
-    particles1.push_back(1);
-    vector<int> particles2;
-    particles2.push_back(2);
-    particles2.push_back(3);
-    particles2.push_back(4);
-    force->addGroup(particles1);
-    force->addGroup(particles2);
-    vector<int> groups;
-    groups.push_back(0);
-    groups.push_back(1);
-    vector<double> parameters;
-    parameters.push_back(1.0);
-    force->addBond(groups, parameters);
+    force->addGroup({0, 1});
+    force->addGroup({2, 3, 4});
+    force->addBond({0, 1}, {1.0});
     system.addForce(force);
     ASSERT(!system.usesPeriodicBoundaryConditions());
 
@@ -97,8 +85,7 @@ void testHarmonicBond() {
 
     // Update the per-bond parameter and see if the results change.
 
-    parameters[0] = 2.0;
-    force->setBondParameters(0, groups, parameters);
+    force->setBondParameters(0, {0, 1}, {2.0});
     force->updateParametersInContext(context);
     state = context.getState(State::Forces | State::Energy);
     ASSERT_EQUAL_TOL(2*2.5*2.5, state.getPotentialEnergy(), TOL);
@@ -236,11 +223,7 @@ void testCustomWeights() {
     weights[0] = 2.0;
     weights[1] = 1.0;
     force->addGroup(particles, weights);
-    vector<int> groups;
-    groups.push_back(0);
-    groups.push_back(1);
-    vector<double> parameters;
-    force->addBond(groups, parameters);
+    force->addBond({0, 1});
     system.addForce(force);
 
     // The center of mass of group 0 is (0, 1, 0).
@@ -272,14 +255,9 @@ void testIllegalVariable() {
     system.addParticle(1.0);
     system.addParticle(1.0);
     CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "1+none");
-    vector<int> particles;
-    particles.push_back(0);
-    force->addGroup(particles);
-    force->addGroup(particles);
-    vector<int> groups;
-    groups.push_back(0);
-    groups.push_back(1);
-    force->addBond(groups);
+    force->addGroup({0});
+    force->addGroup({0});
+    force->addBond({0, 1});
     system.addForce(force);
     VerletIntegrator integrator(0.001);
     bool threwException = false;
@@ -309,21 +287,9 @@ void testPeriodic(bool byGroups) {
         expression = "k*pointdistance(x1,y1,z1,x2,y2,z2)^2";
     CustomCentroidBondForce* force = new CustomCentroidBondForce(2, expression);
     force->addPerBondParameter("k");
-    vector<int> particles1;
-    particles1.push_back(0);
-    particles1.push_back(1);
-    vector<int> particles2;
-    particles2.push_back(2);
-    particles2.push_back(3);
-    particles2.push_back(4);
-    force->addGroup(particles1);
-    force->addGroup(particles2);
-    vector<int> groups;
-    groups.push_back(0);
-    groups.push_back(1);
-    vector<double> parameters;
-    parameters.push_back(1.0);
-    force->addBond(groups, parameters);
+    force->addGroup({0, 1});
+    force->addGroup({2, 3, 4});
+    force->addBond({0, 1}, {1.0});
     force->setUsesPeriodicBoundaryConditions(true);
     system.addForce(force);
 
@@ -365,20 +331,9 @@ void testEnergyParameterDerivatives() {
     force->addGlobalParameter("k", 0.0);
     force->addEnergyParameterDerivative("r0");
     force->addEnergyParameterDerivative("k");
-    vector<int> particles1;
-    particles1.push_back(0);
-    particles1.push_back(1);
-    vector<int> particles2;
-    particles2.push_back(2);
-    particles2.push_back(3);
-    particles2.push_back(4);
-    force->addGroup(particles1);
-    force->addGroup(particles2);
-    vector<int> groups;
-    groups.push_back(0);
-    groups.push_back(1);
-    vector<double> parameters;
-    force->addBond(groups, parameters);
+    force->addGroup({0, 1});
+    force->addGroup({2, 3, 4});
+    force->addBond({0, 1});
     system.addForce(force);
 
     // The center of mass of group 0 is (1.5, 0, 0).

tests/TestCustomCompoundBondForce.h

@@ -342,10 +342,7 @@ void testIllegalVariable() {
     system.addParticle(1.0);
     system.addParticle(1.0);
     CustomCompoundBondForce* force = new CustomCompoundBondForce(2, "1+none");
-    vector<int> particles;
-    particles.push_back(0);
-    particles.push_back(1);
-    force->addBond(particles);
+    force->addBond({0, 1});
     system.addForce(force);
     VerletIntegrator integrator(0.001);
     bool threwException = false;

tests/TestCustomIntegrator.h

@@ -930,9 +930,7 @@ void testTabulatedFunction() {
     integrator.addPerDofVariable("dof", 0.0);
     integrator.addComputeGlobal("global", "fn(global)");
     integrator.addComputePerDof("dof", "fn(x)");
-    vector<double> table;
-    table.push_back(10.0);
-    table.push_back(20.0);
+    vector<double> table = {10.0, 20.0};
     integrator.addTabulatedFunction("fn", new Continuous1DFunction(table, 1.0, 2.0));
     Context context(system, integrator, platform);
     vector<Vec3> positions(1);

tests/TestCustomManyParticleForce.h

@@ -358,12 +358,7 @@ void testAllTerms() {
     CustomCompoundBondForce* force2 = new CustomCompoundBondForce(4,
         "distance(p1,p2)+angle(p1,p3,p4)+dihedral(p1,p4,p2,p3)+x1+y3+z4");
     system2.addForce(force2);
-    vector<int> particles;
-    particles.push_back(0);
-    particles.push_back(1);
-    particles.push_back(2);
-    particles.push_back(3);
-    force2->addBond(particles, params);
+    force2->addBond({0, 1, 2, 3}, params);
     for (int i = 0; i < numParticles; i++)
         system2.addParticle(1.0);
     
@@ -462,9 +457,7 @@ void testTabulatedFunctions() {
     
     // Create two tabulated functions.
     
-    vector<double> values;
-    values.push_back(0.0);
-    values.push_back(50.0);
+    vector<double> values = {0.0, 50.0};
     Continuous1DFunction* f1 = new Continuous1DFunction(values, 0, 100);
     OpenMM_SFMT::SFMT sfmt;
     init_gen_rand(0, sfmt);

tests/TestNonbondedForce.h

@@ -102,11 +102,7 @@ void testExclusionsAnd14() {
         system.addParticle(1.0);
         nonbonded->addParticle(0, 1.5, 0);
     }
-    vector<pair<int, int> > bonds;
-    bonds.push_back(pair<int, int>(0, 1));
-    bonds.push_back(pair<int, int>(1, 2));
-    bonds.push_back(pair<int, int>(2, 3));
-    bonds.push_back(pair<int, int>(3, 4));
+    vector<pair<int, int> > bonds = {{0, 1}, {1, 2}, {2, 3}, {3, 4}};
     nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
     int first14, second14;
     for (int i = 0; i < nonbonded->getNumExceptions(); i++) {
@@ -233,11 +229,7 @@ void testCutoff14() {
     nonbonded->setCutoffDistance(cutoff);
     const double eps = 30.0;
     nonbonded->setReactionFieldDielectric(eps);
-    vector<pair<int, int> > bonds;
-    bonds.push_back(pair<int, int>(0, 1));
-    bonds.push_back(pair<int, int>(1, 2));
-    bonds.push_back(pair<int, int>(2, 3));
-    bonds.push_back(pair<int, int>(3, 4));
+    vector<pair<int, int> > bonds = {{0, 1}, {1, 2}, {2, 3}, {3, 4}};
     nonbonded->createExceptionsFromBonds(bonds, 0.0, 0.0);
     int first14, second14;
     for (int i = 0; i < nonbonded->getNumExceptions(); i++) {