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Created a test for thermodynamic integration
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| Original file line number | Diff line number | Diff line change |
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| #include <gtest/gtest.h> | ||
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| #include "globals.h" | ||
| #include "testUtils.h" | ||
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| #include "MolWorld_sp3.h" | ||
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| // def init( | ||
| // xyz_name =None, | ||
| // surf_name =None, | ||
| // smile_name=None, | ||
| // constr_name=None, | ||
| // sElementTypes = "data/ElementTypes.dat", | ||
| // sAtomTypes = "data/AtomTypes.dat", | ||
| // sBondTypes = "data/BondTypes.dat", | ||
| // sAngleTypes = "data/AngleTypes.dat", | ||
| // sDihedralTypes = "data/DihedralTypes.dat", | ||
| // bMMFF=True, | ||
| // bEpairs=False, | ||
| // nPBC=(1,1,0), | ||
| // gridStep=0.1, | ||
| // bUFF=False, | ||
| // b141=True, | ||
| // bSimple=False, | ||
| // bConj=True, | ||
| // bCumulene=True | ||
| // ): | ||
| // global glob_bMMFF | ||
| // glob_bMMFF = bMMFF | ||
| // nPBC=np.array(nPBC,dtype=np.int32) | ||
| // return lib.init( cstr(xyz_name), cstr(surf_name), cstr(smile_name), cstr(constr_name), bMMFF, bEpairs, bUFF, b141, bSimple, bConj, bCumulene, nPBC, gridStep, cstr(sElementTypes), cstr(sAtomTypes), cstr(sBondTypes), cstr(sAngleTypes), cstr(sDihedralTypes) ) | ||
| int main(int argc, char **argv) { | ||
| // ::testing::InitGoogleTest(&argc, argv); | ||
| MolWorld_sp3 W; | ||
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| char dir_cpp[1024]; | ||
| void init(MolWorld_sp3& W){ | ||
| W.smile_name = nullptr; | ||
| W.xyz_name = "../common_resources/xyz/pyridine"; | ||
| W.surf_name = nullptr; | ||
| W.constr_name= nullptr; | ||
| W.bMMFF = true; | ||
| W.bEpairs = false; | ||
| W.gridStep = 0.01; | ||
| W.nPBC = Vec3i({1,1,1}); | ||
| W.bUFF = false; | ||
| W.b141 = true; | ||
| W.bSimple = false; | ||
| W.bConj = true; | ||
| W.bCumulene = true; | ||
| W.bGridFF = false; | ||
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| char path_ElementTypes[1024]; | ||
| char path_AtomTypes[1024]; | ||
| char path_BondTypes[1024]; | ||
| char path_AngleTypes[1024]; | ||
| char path_DihedralTypes[1024]; | ||
| snprintf(path_ElementTypes, sizeof(path_ElementTypes), "%s/common_resources/ElementTypes.dat", dir_cpp); | ||
| snprintf(path_AtomTypes, sizeof(path_AtomTypes), "%s/common_resources/AtomTypes.dat", dir_cpp); | ||
| snprintf(path_BondTypes, sizeof(path_BondTypes), "%s/common_resources/BondTypes.dat", dir_cpp); | ||
| snprintf(path_AngleTypes, sizeof(path_AngleTypes), "%s/common_resources/AngleTypes.dat", dir_cpp); | ||
| snprintf(path_DihedralTypes, sizeof(path_DihedralTypes), "%s/common_resources/DihedralTypes.dat", dir_cpp); | ||
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| W.initParams( path_ElementTypes, path_AtomTypes, path_BondTypes, path_AngleTypes, path_DihedralTypes); | ||
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| printf("INITTIALIZING\n"); | ||
| W.init(); | ||
| } | ||
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| TEST(MolWorld_sp3, initParams) { | ||
| MolWorld_sp3 W; | ||
| char path_ElementTypes[1024]; | ||
| char path_AtomTypes[1024]; | ||
| char path_BondTypes[1024]; | ||
| char path_AngleTypes[1024]; | ||
| char path_DihedralTypes[1024]; | ||
| snprintf(path_ElementTypes, sizeof(path_ElementTypes), "%s/common_resources/ElementTypes.dat", dir_cpp); | ||
| snprintf(path_AtomTypes, sizeof(path_AtomTypes), "%s/common_resources/AtomTypes.dat", dir_cpp); | ||
| snprintf(path_BondTypes, sizeof(path_BondTypes), "%s/common_resources/BondTypes.dat", dir_cpp); | ||
| snprintf(path_AngleTypes, sizeof(path_AngleTypes), "%s/common_resources/AngleTypes.dat", dir_cpp); | ||
| snprintf(path_DihedralTypes, sizeof(path_DihedralTypes), "%s/common_resources/DihedralTypes.dat", dir_cpp); | ||
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| W.initParams( path_ElementTypes, path_AtomTypes, path_BondTypes, path_AngleTypes, path_DihedralTypes); | ||
| ASSERT_GT(W.params.atypes.size(), 0); | ||
| } | ||
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| TEST(MolWorld_sp3, mexican_hat_TI ){ | ||
| MolWorld_sp3 W; | ||
| init(W); | ||
| double initial = 0.5; | ||
| double final = 4.0; | ||
| int N = 1; | ||
| int colectiveVariable[N] = {0}; | ||
| double E = W.compute_Free_energy(initial, final, N, colectiveVariable, 100, 100000, 10000, 100, 100, 0.5); | ||
| printf("E = %f\n", E); | ||
| EXPECT_DOUBLE_EQ(E, 0.08241649205729196); | ||
| } | ||
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| int main(int argc, char **argv) { | ||
| ::testing::InitGoogleTest(&argc, argv); | ||
| char* current_dir = getcwd(NULL, 0); | ||
| printf("%s", current_dir); | ||
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| return 0;//RUN_ALL_TESTS(); | ||
| char* cpp_pos = strstr(current_dir, "/cpp"); | ||
| if(cpp_pos) {*(cpp_pos+4) = '\0';} | ||
| else { "Error: cannot find /cpp in current directory -> Cannot run tests"; exit(1); } | ||
| snprintf(dir_cpp, sizeof(dir_cpp), "%s", current_dir); | ||
| free(current_dir); | ||
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| return RUN_ALL_TESTS(); | ||
| } | ||
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