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35 /*! \internal \file
36  * \brief SHAKE and LINCS tests runners.
37  *
38  * Declares test runner class for constraints. The test runner abstract class is used
39  * to unify the interfaces for different constraints methods, running on different
40  * hardware.  This allows to run the same test on the same data using different
41  * implementations of the parent class, that inherit its interfaces.
42  *
43  * \author Artem Zhmurov <zhmurov@gmail.com>
44  * \ingroup module_mdlib
45  */
46 
47 #ifndef GMX_MDLIB_TESTS_CONSTRTESTRUNNERS_H
48 #define GMX_MDLIB_TESTS_CONSTRTESTRUNNERS_H
49 
50 #include <gtest/gtest.h>
51 
52 #include "testutils/test_device.h"
53 
54 #include "constrtestdata.h"
55 
56 struct t_pbc;
57 
58 namespace gmx
59 {
60 namespace test
61 {
62 
63 /* \brief Constraints test runner interface.
64  *
65  * Wraps the actual implementation of constraints algorithm into common interface.
66  */
67 class IConstraintsTestRunner
68 {
69 public:
70     //! Virtual destructor.
~IConstraintsTestRunner()71     virtual ~IConstraintsTestRunner() {}
72     /*! \brief Abstract constraining function. Should be overriden.
73      *
74      * \param[in] testData             Test data structure.
75      * \param[in] pbc                  Periodic boundary data.
76      */
77     virtual void applyConstraints(ConstraintsTestData* testData, t_pbc pbc) = 0;
78 
79     /*! \brief Get the name of the implementation.
80      *
81      * \return "<algorithm> on <device>", depending on the actual implementation used. E.g., "LINCS on #0: NVIDIA GeForce GTX 1660 SUPER".
82      */
83     virtual std::string name() = 0;
84 };
85 
86 // Runner for the CPU implementation of SHAKE constraints algorithm.
87 class ShakeConstraintsRunner : public IConstraintsTestRunner
88 {
89 public:
90     //! Default constructor.
ShakeConstraintsRunner()91     ShakeConstraintsRunner() {}
92     /*! \brief Apply SHAKE constraints to the test data.
93      *
94      * \param[in] testData             Test data structure.
95      * \param[in] pbc                  Periodic boundary data.
96      */
97     void applyConstraints(ConstraintsTestData* testData, t_pbc pbc) override;
98     /*! \brief Get the name of the implementation.
99      *
100      * \return "SHAKE" string;
101      */
name()102     std::string name() override { return "SHAKE on CPU"; }
103 };
104 
105 // Runner for the CPU implementation of LINCS constraints algorithm.
106 class LincsConstraintsRunner : public IConstraintsTestRunner
107 {
108 public:
109     //! Default constructor.
LincsConstraintsRunner()110     LincsConstraintsRunner() {}
111     /*! \brief Apply LINCS constraints to the test data on the CPU.
112      *
113      * \param[in] testData             Test data structure.
114      * \param[in] pbc                  Periodic boundary data.
115      */
116     void applyConstraints(ConstraintsTestData* testData, t_pbc pbc) override;
117     /*! \brief Get the name of the implementation.
118      *
119      * \return "LINCS" string;
120      */
name()121     std::string name() override { return "LINCS on CPU"; }
122 };
123 
124 // Runner for the GPU implementation of LINCS constraints algorithm.
125 class LincsDeviceConstraintsRunner : public IConstraintsTestRunner
126 {
127 public:
128     /*! \brief Constructor. Keeps a copy of the hardware context.
129      *
130      * \param[in] testDevice The device hardware context to be used by the runner.
131      */
LincsDeviceConstraintsRunner(const TestDevice & testDevice)132     LincsDeviceConstraintsRunner(const TestDevice& testDevice) : testDevice_(testDevice) {}
133     /*! \brief Apply LINCS constraints to the test data on the GPU.
134      *
135      * \param[in] testData             Test data structure.
136      * \param[in] pbc                  Periodic boundary data.
137      */
138     void applyConstraints(ConstraintsTestData* testData, t_pbc pbc) override;
139     /*! \brief Get the name of the implementation.
140      *
141      * \return "LINCS_GPU" string;
142      */
name()143     std::string name() override { return "LINCS on " + testDevice_.description(); }
144 
145 private:
146     //! Test device to be used in the runner.
147     const TestDevice& testDevice_;
148 };
149 
150 } // namespace test
151 } // namespace gmx
152 
153 #endif // GMX_MDLIB_TESTS_CONSTRTESTRUNNERS_H
154