diff --git a/freud/environment/MatchEnv.cc b/freud/environment/MatchEnv.cc index 0a88b51b5..a47bed9a7 100644 --- a/freud/environment/MatchEnv.cc +++ b/freud/environment/MatchEnv.cc @@ -711,8 +711,8 @@ void EnvironmentMotifMatch::compute(const freud::locality::NeighborQuery* nq, /**************************** * EnvironmentRMSDMinimizer * ****************************/ -void EnvironmentRMSDMinimizer::compute(const freud::locality::NeighborQuery* nq, - const freud::locality::NeighborList* nlist_arg, +void EnvironmentRMSDMinimizer::compute(const std::shared_ptr& nq, + const std::shared_ptr& nlist_arg, locality::QueryArgs qargs, const vec3* motif, unsigned int motif_size, bool registration) { diff --git a/freud/environment/MatchEnv.h b/freud/environment/MatchEnv.h index 7ad35463c..361937a3f 100644 --- a/freud/environment/MatchEnv.h +++ b/freud/environment/MatchEnv.h @@ -263,7 +263,7 @@ class EnvironmentCluster : public MatchEnv * orient the second set of vectors such that it * minimizes the RMSD between the two sets */ - void compute(const freud::locality::NeighborQuery* nq, const freud::locality::NeighborList* nlist_arg, + void compute(const std::shared_ptr& nq, const std::shared_ptr& nlist_arg, locality::QueryArgs qargs, const freud::locality::NeighborList* env_nlist_arg, locality::QueryArgs env_qargs, float threshold, bool registration = false); @@ -350,7 +350,7 @@ class EnvironmentMotifMatch : public MatchEnv * orient the second set of vectors such that it * minimizes the RMSD between the two sets */ - void compute(const freud::locality::NeighborQuery* nq, const freud::locality::NeighborList* nlist_arg, + void compute(const std::shared_ptr nq, const std::shared_ptr nlist_arg, locality::QueryArgs qargs, const vec3* motif, unsigned int motif_size, float threshold, bool registration = false); @@ -412,7 +412,7 @@ class EnvironmentRMSDMinimizer : public MatchEnv * orient the second set of vectors such that it * minimizes the RMSD between the two sets */ - void compute(const freud::locality::NeighborQuery* nq, const freud::locality::NeighborList* nlist_arg, + void compute(const std::shared_ptr& nq, const std::shared_ptr& nlist_arg, locality::QueryArgs qargs, const vec3* motif, unsigned int motif_size, bool registration = false); diff --git a/freud/environment/export-MatchEnv.cc b/freud/environment/export-MatchEnv.cc index a0507f22a..56be50a04 100644 --- a/freud/environment/export-MatchEnv.cc +++ b/freud/environment/export-MatchEnv.cc @@ -5,6 +5,7 @@ #include #include #include // NOLINT(misc-include-cleaner): used implicitly +#include // NOLINT(misc-include-cleaner): used implicitly #include // NOLINT(misc-include-cleaner): used implicitly #include "MatchEnv.h" @@ -54,30 +55,30 @@ namespace detail { void export_MatchEnv(nb::module_& module) { // export minimizeRMSD function, move convenience to wrap? TODO - nb::function("minimizeRMSD", &minimizeRMSD);//carefull ths fn is overloaded for easier python interactivity. You should use the one that takes box etc in. + // module.def("minimizeRMSD", &minimizeRMSD); //carefull ths fn is overloaded for easier python interactivity. You should use the one that takes box etc in. // export isSimilar function, move convenience to wrap? TODO - nb::function("isSimilar", &isSimilar); //carefull ths fn is overloaded for easier python interactivity. You should use the one that takes box etc in. + // module.def("isSimilar", &isSimilar); //carefull ths fn is overloaded for easier python interactivity. You should use the one that takes box etc in. nb::class_(module, "MatchEnv") - .def(nb::init<>) - .def("getPointEnvironments", &MatchEnv::getPointEnvironments) + .def(nb::init<>()) + .def("getPointEnvironments", &MatchEnv::getPointEnvironments); nb::class_(module, "EnvironmentCluster") .def(nb::init<>()) .def("compute", &EnvironmentCluster::compute) - .def("getClusters", &EnvironmentCluster::getClusterIdx) + // .def("getClusters", &EnvironmentCluster::getClusterIdx) // TODO: should be there .def("getClusterEnvironments", &EnvironmentCluster::getClusterEnvironments) - .def("getNumClusters", &EnvironmentCluster::getNumClusters) + .def("getNumClusters", &EnvironmentCluster::getNumClusters); nb::class_(module, "EnvironmentMotifMatch") .def(nb::init<>()) .def("compute", &wrap::compute_env_motif_match, nb::arg("nq"), nb::arg("nlist"), nb::arg("qargs"), nb::arg("motif"), nb::arg("motif_size"), nb::arg("threshold"), nb::arg("registration")) - .def("getMatches", &EnvironmentMotifMatch::getMatches) + .def("getMatches", &EnvironmentMotifMatch::getMatches); nb::class_(module, "EnvironmentRMSDMinimizer") .def(nb::init<>()) .def("compute", &wrap::compute_env_rmsd_min, nb::arg("nq"), nb::arg("nlist"), nb::arg("qargs"), nb::arg("motif"), nb::arg("motif_size"), nb::arg("threshold"), nb::arg("registration")) - .def("getRMSDs", &EnvironmentRMSDMinimizer::getRMSDs) + .def("getRMSDs", &EnvironmentRMSDMinimizer::getRMSDs); }