mirror of
https://github.com/openmm/openmm-torch.git
synced 2026-03-10 19:14:16 +09:00
d1861af768
* added NOMINMAX flag for Windows builds
* fix link paths for Windows conda
* add C++ 17 standard to the python library compilation as well
* Revert "add C++ 17 standard to the python library compilation as well"
This reverts commit c69b68a073.
* fix the c++17 flag for Windows
* modify setup.py to fix issues for Windows
* change setup.py again
* fix for dll detection on Windows
* handle at feedstock
* windows cuda fixes
* undo CUDA patches which were not working
* try to manually point the linker to cuda.lib
* make the string raw
113 lines
3.6 KiB
OpenEdge ABL
113 lines
3.6 KiB
OpenEdge ABL
%pythonbegin %{
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import sys
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if sys.platform == 'win32':
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import os
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import torch
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import openmm
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openmmtorch_library_path = openmm.version.openmm_library_path
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_path = os.environ['PATH']
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os.environ['PATH'] = r'%(lib)s;%(lib)s\plugins;%(path)s' % {'lib': openmmtorch_library_path, 'path': _path}
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os.add_dll_directory(openmmtorch_library_path)
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%}
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%module openmmtorch
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%include "factory.i"
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%import(module="simtk.openmm") "swig/OpenMMSwigHeaders.i"
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%include "swig/typemaps.i"
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%include <std_string.i>
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%include <std_map.i>
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%{
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#include "TorchForce.h"
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#include "OpenMM.h"
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#include "OpenMMAmoeba.h"
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#include "OpenMMDrude.h"
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#include "openmm/RPMDIntegrator.h"
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#include "openmm/RPMDMonteCarloBarostat.h"
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#include <torch/csrc/jit/python/module_python.h>
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#include <torch/csrc/jit/serialization/import.h>
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%}
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/*
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* Convert C++ exceptions to Python exceptions.
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*/
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%exception {
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try {
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$action
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} catch (std::exception &e) {
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PyErr_SetString(PyExc_Exception, const_cast<char*>(e.what()));
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return NULL;
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}
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}
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%typemap(in) const torch::jit::Module&(torch::jit::Module mod) {
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py::object o = py::reinterpret_borrow<py::object>($input);
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py::object pybuffer = py::module::import("io").attr("BytesIO")();
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py::module::import("torch.jit").attr("save")(o, pybuffer);
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std::string s = py::cast<std::string>(pybuffer.attr("getvalue")());
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std::stringstream buffer(s);
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mod = torch::jit::load(buffer);
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$1 = &mod;
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}
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%typemap(out) const torch::jit::Module& {
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std::stringstream buffer;
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$1->save(buffer);
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auto pybuffer = py::module::import("io").attr("BytesIO")(py::bytes(buffer.str()));
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$result = py::module::import("torch.jit").attr("load")(pybuffer).release().ptr();
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}
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%typecheck(SWIG_TYPECHECK_POINTER) const torch::jit::Module& {
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py::object o = py::reinterpret_borrow<py::object>($input);
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py::handle ScriptModule = py::module::import("torch.jit").attr("ScriptModule");
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$1 = py::isinstance(o, ScriptModule);
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}
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namespace std {
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%template(property_map) map<string, string>;
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}
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namespace TorchPlugin {
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class TorchForce : public OpenMM::Force {
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public:
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TorchForce(const std::string& file, const std::map<std::string, std::string>& properties = {});
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TorchForce(const torch::jit::Module& module, const std::map<std::string, std::string>& properties = {});
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const std::string& getFile() const;
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const torch::jit::Module& getModule() const;
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void setUsesPeriodicBoundaryConditions(bool periodic);
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bool usesPeriodicBoundaryConditions() const;
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void setOutputsForces(bool);
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bool getOutputsForces() const;
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int getNumGlobalParameters() const;
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int getNumEnergyParameterDerivatives() const;
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int addGlobalParameter(const std::string& name, double defaultValue);
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const std::string& getGlobalParameterName(int index) const;
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void setGlobalParameterName(int index, const std::string& name);
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double getGlobalParameterDefaultValue(int index) const;
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void setGlobalParameterDefaultValue(int index, double defaultValue);
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void addEnergyParameterDerivative(const std::string& name);
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const std::string& getEnergyParameterDerivativeName(int index) const;
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void setProperty(const std::string& name, const std::string& value);
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const std::map<std::string, std::string>& getProperties() const;
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/*
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* Add methods for casting a Force to a TorchForce.
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*/
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%extend {
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static TorchPlugin::TorchForce& cast(OpenMM::Force& force) {
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return dynamic_cast<TorchPlugin::TorchForce&>(force);
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}
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static bool isinstance(OpenMM::Force& force) {
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return (dynamic_cast<TorchPlugin::TorchForce*>(&force) != NULL);
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}
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}
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};
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}
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