| /dports/biology/protomol/protomol/framework/base/ |
| H A D | reducedHessBond.cpp | 4 Matrix3by3 reducedHessBond(const Vector3D& atom_i, in reducedHessBond()
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| H A D | ReducedHessAngle.cpp | 15 ReducedHessAngle::ReducedHessAngle(const Vector3D& atom_i, //position of atom i in ReducedHessAngle()
36 void ReducedHessAngle::evaluate(const Vector3D& atom_i, //position of atom i in evaluate()
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| /dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/topology/ |
| H A D | test_top.py | 137 atom_i = 79 variable in TestPRMParser
194 atom_i = 335 variable in TestPRM12Parser
235 atom_i = 135 variable in TestParm7Parser
292 atom_i = 14 variable in TestPRM2
331 atom_i = 4 variable in TestPRMNCRST
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| /dports/science/py-phonopy/phonopy-2.11.0/c/ |
| H A D | derivative_dynmat.c | 313 static double get_A(const long atom_i, in get_A()
345 static double get_dA(const long atom_i, in get_dA()
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| /dports/science/phonopy/phonopy-2.11.0/c/ |
| H A D | derivative_dynmat.c | 313 static double get_A(const long atom_i, in get_A()
345 static double get_dA(const long atom_i, in get_dA()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/tests/ |
| H A D | shake.cpp | 78 int atom_i = iatom[ll * constraintStride + 1]; in computeDisplacements() local
99 int atom_i = iatom[ll * constraintStride + 1]; in computeHalfOfReducedMasses() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/ |
| H A D | reaxff_forces.cpp | 141 reax_atom *atom_i, *atom_j; in Init_Forces_noQEq() local
268 reax_atom *atom_i, *atom_j; in Estimate_Storages() local
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/local/sweep/ |
| H A D | rev_jac.hpp | 178 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in rev_jac() local
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| H A D | reverse.hpp | 210 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in reverse() local
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| H A D | rev_hes.hpp | 170 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in rev_hes() local
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| H A D | for_jac.hpp | 144 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in for_jac() local
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| H A D | forward0.hpp | 220 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in forward0() local
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| H A D | forward1.hpp | 238 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in forward1() local
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| H A D | for_hes.hpp | 207 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in for_hes() local
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| H A D | forward2.hpp | 155 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in forward2() local
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/local/optimize/ |
| H A D | get_par_usage.hpp | 153 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in get_par_usage() local
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| H A D | get_op_usage.hpp | 288 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in get_op_usage() local
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| H A D | optimize_run.hpp | 589 size_t atom_i = 0; in optimize_run() local
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
| H A D | lal_neighbor_gpu.cu | 258 numtyp4 atom_i, atom_j; in calc_neigh_list_cell() local
395 numtyp4 atom_i, atom_j; in calc_neigh_list_cell() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | reaxff_forces_omp.cpp | 232 reax_atom *atom_i, *atom_j; in Init_Forces_noQEq_OMP() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_KP__MD_527786671773_000/ |
| H A D | ThreeBodyCluster.c | 122 int atom_i; in compute_routine() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_BH__MD_043141570610_000/ |
| H A D | ThreeBodyCluster.c | 122 int atom_i; in compute_routine() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyBondOrder_PPM__MD_184422512875_000/ |
| H A D | ThreeBodyBondOrder.c | 125 int atom_i; in compute_routine() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_Gong__MD_065419309200_000/ |
| H A D | ThreeBodyCluster.c | 122 int atom_i; in compute_routine() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_SRS__MD_814842199451_000/ |
| H A D | ThreeBodyCluster.c | 122 int atom_i; in compute_routine() local
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