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35 #include "gmxpre.h"
36
37 #include "gromacs/mdlib/updategroupscog.h"
38
39 #include <cstdlib>
40
41 #include <gtest/gtest.h>
42
43 #include "gromacs/math/functions.h"
44 #include "gromacs/mdlib/updategroups.h"
45 #include "gromacs/topology/idef.h"
46 #include "gromacs/topology/ifunc.h"
47 #include "gromacs/topology/mtop_util.h"
48 #include "gromacs/topology/topology.h"
49
50 #include "testutils/refdata.h"
51 #include "testutils/testasserts.h"
52
53 namespace gmx
54 {
55
56 namespace
57 {
58
59 //! Database of 51 water atom input positions (taken from spc216.gro) for use as test inputs.
60 gmx::RVec positions[] = { { .130, -.041, -.291 }, { .120, -.056, -.192 }, { .044, -.005, -.327 },
61 { -.854, -.406, .477 }, { -.900, -.334, .425 }, { -.858, -.386, .575 },
62 { .351, -.061, .853 }, { .401, -.147, .859 }, { .416, .016, .850 },
63 { -.067, -.796, .873 }, { -.129, -.811, .797 }, { -.119, -.785, .958 },
64 { -.635, -.312, -.356 }, { -.629, -.389, -.292 }, { -.687, -.338, -.436 },
65 { .321, -.919, .242 }, { .403, -.880, .200 }, { .294, -1.001, .193 },
66 { -.404, .735, .728 }, { -.409, .670, .803 }, { -.324, .794, .741 },
67 { .461, -.596, -.135 }, { .411, -.595, -.221 }, { .398, -.614, -.059 },
68 { -.751, -.086, .237 }, { -.811, -.148, .287 }, { -.720, -.130, .152 },
69 { .202, .285, -.364 }, { .122, .345, -.377 }, { .192, .236, -.278 },
70 { -.230, -.485, .081 }, { -.262, -.391, .071 }, { -.306, -.548, .069 },
71 { .464, -.119, .323 }, { .497, -.080, .409 }, { .540, -.126, .258 },
72 { -.462, .107, .426 }, { -.486, .070, .336 }, { -.363, .123, .430 },
73 { .249, -.077, -.621 }, { .306, -.142, -.571 }, { .233, -.110, -.714 },
74 { -.922, -.164, .904 }, { -.842, -.221, .925 }, { -.971, -.204, .827 },
75 { .382, .700, .480 }, { .427, .610, .477 }, { .288, .689, .513 },
76 { .781, .264, -.113 }, { .848, .203, -.070 }, { .708, .283, -.048 } };
77
TEST(UpdateGroupsCog,ComputesCogs)78 TEST(UpdateGroupsCog, ComputesCogs)
79 {
80 const int settleType = 0;
81 const int atomsPerSettle = NRAL(F_SETTLE);
82 const int numAtoms = sizeof(positions) / sizeof(positions[0]);
83 const int numMolecules = gmx::exactDiv(numAtoms, atomsPerSettle);
84
85 // Set up the topology.
86 gmx_mtop_t mtop;
87
88 gmx_moltype_t moltype;
89 moltype.atoms.nr = atomsPerSettle;
90 std::vector<int>& iatoms = moltype.ilist[F_SETTLE].iatoms;
91 iatoms.push_back(settleType);
92 iatoms.push_back(0);
93 iatoms.push_back(1);
94 iatoms.push_back(2);
95 mtop.moltype.push_back(moltype);
96
97 mtop.molblock.resize(1);
98 mtop.molblock[0].type = 0;
99 mtop.molblock[0].nmol = numMolecules;
100 mtop.natoms = numAtoms;
101 mtop.finalize();
102
103 // Set up the SETTLE parameters.
104 const real dOH = 0.1;
105 const real dHH = 0.1633;
106 t_iparams iparams;
107 iparams.settle.doh = dOH;
108 iparams.settle.dhh = dHH;
109 mtop.ffparams.iparams.push_back(iparams);
110
111 // Run the test
112 auto updateGroups = makeUpdateGroups(mtop);
113 real temperature = 300;
114
115 UpdateGroupsCog updateGroupsCog(mtop, updateGroups, temperature, numAtoms);
116
117 EXPECT_FLOAT_EQ(updateGroupsCog.maxUpdateGroupRadius(), 0.083887339);
118
119 std::vector<int> globalAtomIndices(numAtoms);
120 for (int i = 0; i < numAtoms; i++)
121 {
122 globalAtomIndices[i] = i;
123 }
124
125 // Randomize the atom order
126 for (int i = 0; i < numAtoms; i++)
127 {
128 int a1 = std::rand() % numAtoms;
129 int a2 = std::rand() % numAtoms;
130 if (a1 != a2)
131 {
132 std::swap(globalAtomIndices[a1], globalAtomIndices[a2]);
133 std::swap(positions[a1], positions[a2]);
134 }
135 }
136
137 updateGroupsCog.addCogs(globalAtomIndices, positions);
138
139 EXPECT_EQ(updateGroupsCog.numCogs(), numMolecules);
140
141 std::vector<gmx::RVec> cogPerAtom(numAtoms);
142 for (int i = 0; i < numAtoms; i++)
143 {
144 cogPerAtom[globalAtomIndices[i]] = updateGroupsCog.cogForAtom(i);
145 }
146 gmx::test::TestReferenceData data;
147 gmx::test::TestReferenceChecker checker(data.rootChecker());
148 checker.checkSequence(cogPerAtom.begin(), cogPerAtom.end(), "cogPerAtom");
149
150 updateGroupsCog.clear();
151 EXPECT_EQ(updateGroupsCog.numCogs(), 0);
152 }
153
154 } // namespace
155 } // namespace gmx
156