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Searched refs:LAMMPS_NS (Results 1 – 25 of 3147) sorted by relevance

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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dmath_extra_liggghts_superquadric.cpp637 …double sine = (fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * LAMMPS_N… in calc_F()
653 double mu_sq = -LAMMPS_NS::vectorDot3D(gradA,gradB) / LAMMPS_NS::vectorDot3D(gradB,gradB); in calc_F()
662 …double sine = (fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * LAMMPS_N… in calc_F()
687 …double sin_ = sqrt(fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * LAMM… in calc_F_new()
710 …double sin_ = sqrt(fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * LAMM… in calc_F_new()
1052 …double sin2A = fabs(LAMMPS_NS::vectorDot3D(vA,vA)) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * (LAMM… in calc_F_IP()
1053 …double sin2B = fabs(LAMMPS_NS::vectorDot3D(vB,vB)) / (LAMMPS_NS::vectorDot3D(gradB, gradB) * (LAMM… in calc_F_IP()
1096 …double sin2A = fabs(LAMMPS_NS::vectorDot3D(vA,vA)) / (LAMMPS_NS::vectorDot3D(gradA, gradA) * (LAMM… in calc_F_IP()
1097 …double sin2B = fabs(LAMMPS_NS::vectorDot3D(vB,vB)) / (LAMMPS_NS::vectorDot3D(gradB, gradB) * (LAMM… in calc_F_IP()
1495 LAMMPS_NS::vectorNegate3D(en); in extended_overlap_algorithm()
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H A Dregion_neighbor_list_definitions.h54 namespace LAMMPS_NS {
86 LAMMPS_NS::vectorCopy3D(_pos, x); in Particle()
100 LAMMPS_NS::vectorCopy3D(pos, x); in Particle()
102 LAMMPS_NS::vectorCopy4D(quaternion_, quaternion); in Particle()
103 LAMMPS_NS::vectorCopy3D(shape_, shape); in Particle()
104 LAMMPS_NS::vectorCopy2D(blockiness_, blockiness); in Particle()
120 LAMMPS_NS::vectorCopy3D(_pos, x);
138 LAMMPS_NS::vectorCopy3D(pos, x);
140 LAMMPS_NS::vectorCopy4D(quaternion_, quaternion);
141 LAMMPS_NS::vectorCopy3D(shape_, shape);
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H A Dmath_extra_liggghts_nonspherical.cpp124 return LAMMPS_NS::vectorMag3D(delta); in point_line_distance()
130 double omega_mag = LAMMPS_NS::vectorMag3D(omega); in integrate_quat()
146 LAMMPS_NS::vectorCopy4D(quat_temp, quat); in integrate_quat()
238 LAMMPS_NS::vectorSubtract3D(Q1, P1, d1); in line_segments_distance()
239 LAMMPS_NS::vectorSubtract3D(Q2, P2, d2); in line_segments_distance()
240 LAMMPS_NS::vectorSubtract3D(P1, P2, r); in line_segments_distance()
244 const double f = LAMMPS_NS::vectorDot3D(d2, r); in line_segments_distance()
250 LAMMPS_NS::vectorCopy3D(P1, C1); in line_segments_distance()
251 LAMMPS_NS::vectorCopy3D(P2, C2); in line_segments_distance()
258 const double c = LAMMPS_NS::vectorDot3D(d1, r); in line_segments_distance()
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H A Dfix_nve_asphere_base.cpp114 if(LAMMPS_NS::vectorMag3D(wbody)*dt > 1.0) in integrate_dynamic_euler()
357 if(std::isnan(LAMMPS_NS::vectorMag3D(x[i]))) in initial_integrate()
359 if(std::isnan(LAMMPS_NS::vectorMag3D(v[i]))) in initial_integrate()
361 if(std::isnan(LAMMPS_NS::vectorMag3D(f[i]))) in initial_integrate()
363 if(std::isnan(LAMMPS_NS::vectorMag4D(quat[i]))) in initial_integrate()
386 if(std::isnan(LAMMPS_NS::vectorMag3D(v[i]))) in initial_integrate()
394 if(std::isnan(LAMMPS_NS::vectorMag3D(x[i]))) in initial_integrate()
503 if(std::isnan(LAMMPS_NS::vectorMag4D(quat[i]))) in initial_integrate()
555 if(std::isnan(LAMMPS_NS::vectorMag3D(v[i]))) in final_integrate()
557 if(std::isnan(LAMMPS_NS::vectorMag3D(f[i]))) in final_integrate()
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H A Dsuperquadric.cpp640 double F_mag = LAMMPS_NS::vectorMag3D(F); in calc_curvature_coefficient()
828 return LAMMPS_NS::vectorMag4D(F); in calc_F()
854 LAMMPS_NS::vectorSubtract3D(p, p0, n); in point_surface_projection()
856 …double sine = sqrt(fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(grad_local, grad_loc… in point_surface_projection()
858 double l = LAMMPS_NS::vectorDot3D(grad_local, n) / LAMMPS_NS::vectorDot3D(grad_local, grad_local); in point_surface_projection()
896 LAMMPS_NS::vectorCopy3D(p_new, p); in point_surface_projection()
922 LAMMPS_NS::vectorCopy4D(Fa, F); in point_surface_projection()
927 LAMMPS_NS::vectorCopy4D(Fb, F); in point_surface_projection()
942 LAMMPS_NS::vectorSubtract3D(p, p0, n); in point_surface_projection()
945 …sine = sqrt(fabs(LAMMPS_NS::vectorDot3D(v,v) / (LAMMPS_NS::vectorDot3D(grad_local, grad_local) * L… in point_surface_projection()
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H A Dmath_extra_liggghts.h362 LAMMPS_NS::vectorCopy3D(ex_local,M[0]); in cartesian_coosys_to_local()
363 LAMMPS_NS::vectorCopy3D(ey_local,M[1]); in cartesian_coosys_to_local()
364 LAMMPS_NS::vectorCopy3D(ez_local,M[2]); in cartesian_coosys_to_local()
379 double dot1 = LAMMPS_NS::vectorDot3D(ex_local,ey_local); in cartesian_coosys_to_local_orthogonal()
380 double dot2 = LAMMPS_NS::vectorDot3D(ey_local,ez_local); in cartesian_coosys_to_local_orthogonal()
469 LAMMPS_NS::vectorCopy3D(result,vec); in vec_quat_rotate()
562 double a = LAMMPS_NS::vectorDot3D(ap,edgeVec[0]); in calcBaryTriCoords()
563 double b = LAMMPS_NS::vectorDot3D(ap,edgeVec[2]); in calcBaryTriCoords()
577 double a = LAMMPS_NS::vectorDot3D(ap,edgeVec0); in calcBaryTriCoords()
578 double b = LAMMPS_NS::vectorDot3D(ap,edgeVec2); in calcBaryTriCoords()
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H A Dprobability_distribution.h58 PDF(LAMMPS_NS::Error *error) in PDF()
74 LAMMPS_NS::Error *error;
114 template <int RAND_STYLE> inline double rand_value(PDF *pdf,LAMMPS_NS::RanPark *rp) in rand_value()
143 template<> inline double rand_value<RANDOM_CONSTANT>(PDF *pdf,LAMMPS_NS::RanPark *rp)
173 template<> inline double rand_value<RANDOM_UNIFORM>(PDF *pdf,LAMMPS_NS::RanPark *rp)
206 template<> inline double rand_value<RANDOM_GAUSSIAN>(PDF *pdf,LAMMPS_NS::RanPark *rp)
247 template<> inline double rand_value<RANDOM_LOGNORMAL>(PDF *pdf,LAMMPS_NS::RanPark *rp)
281 inline double rand(PDF *pdf,LAMMPS_NS::RanPark *rp) in rand()
H A Dmath_extra_liggghts_nonspherical.h439 double norm_sq_inv = 1.0 / LAMMPS_NS::vectorMag4D(quat); in invquat()
544 LAMMPS_NS::vectorCross3D(sidata.omega_i, xci, v_rot_i); in surfacesIntersectNonSpherical()
545 LAMMPS_NS::vectorCopy3D(v_rot_i, v_rot_relative); in surfacesIntersectNonSpherical()
546 LAMMPS_NS::vectorCopy3D(sidata.omega_i, omega_relative); in surfacesIntersectNonSpherical()
547 sidata.cri = LAMMPS_NS::vectorMag3D(xci); in surfacesIntersectNonSpherical()
551 LAMMPS_NS::vectorCross3D(sidata.omega_i, xci, v_rot_i); in surfacesIntersectNonSpherical()
552 LAMMPS_NS::vectorCross3D(sidata.omega_j, xcj, v_rot_j); in surfacesIntersectNonSpherical()
553 LAMMPS_NS::vectorSubtract3D(v_rot_i, v_rot_j, v_rot_relative); in surfacesIntersectNonSpherical()
555 sidata.cri = LAMMPS_NS::vectorMag3D(xci); in surfacesIntersectNonSpherical()
556 sidata.crj = LAMMPS_NS::vectorMag3D(xcj); in surfacesIntersectNonSpherical()
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H A Dmath_extra_liggghts_superquadric.h65 …initial_point1, double *result_point, double &fi, double &fj, bool *fail, LAMMPS_NS::Error *error);
70 double *contact_point, double &fi, double &fj,LAMMPS_NS::Error *error);
72 …, double *prev_step_point, double *contact_point, double &fi, double &fj, LAMMPS_NS::Error *error);
83 …uperquadric *particle_i, Superquadric *particle_j, double *initial_guess, LAMMPS_NS::Error *error);
H A Dfix_template_sphere.h126 LAMMPS_NS::FixPropertyAtom* get_fix_property(const int i) const
132 void init_fix_properties(std::vector<std::pair<LAMMPS_NS::FixPropertyAtom*, int> > &fpa_list)
134 std::vector<std::pair<LAMMPS_NS::FixPropertyAtom*, int> >::iterator it = fpa_list.begin();
164 std::vector<LAMMPS_NS::FixPropertyAtom*> fix_properties;
170 namespace LAMMPS_NS {
H A Dregion_neighbor_list.h68 namespace LAMMPS_NS {
87 RegionNeighborList(LAMMPS_NS::LAMMPS *lmp);
108 …virtual bool setBoundingBox(LAMMPS_NS::BoundingBox & bb, double maxrad, bool extend = true, bool f…
123 std::vector<LAMMPS_NS::Bin<INTERPOLATE> > getBins() const in getBins()
/dports/science/lammps/lammps-stable_29Sep2021/unittest/c-library/
H A Dtest_library_open.cpp28 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
56 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
80 if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); in TEST()
92 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
121 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
140 if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP(); in TEST()
153 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
182 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
/dports/science/lammps/lammps-stable_29Sep2021/unittest/formats/
H A Dtest_potential_file_reader.cpp39 using namespace LAMMPS_NS;
47 constexpr int LAMMPS_NS::PairSW::NPARAMS_PER_LINE;
48 constexpr int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
49 constexpr int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
50 constexpr int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
51 constexpr int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
52 constexpr int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
53 constexpr int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE;
54 constexpr int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
55 constexpr int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/fortran/
H A Dwrap_create.cpp29 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
48 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
67 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
87 LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle; in TEST()
/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/
H A Dreaxff_control.cpp38 using LAMMPS_NS::utils::getsyserror;
39 using LAMMPS_NS::utils::sfgets;
40 using LAMMPS_NS::utils::logmesg;
41 using LAMMPS_NS::ValueTokenizer;
81 LAMMPS_NS::TextFileReader reader(control_file, "ReaxFF control"); in Read_Control_File()
119 } catch (LAMMPS_NS::EOFException &) { in Read_Control_File()
H A Dreaxff_types.h30 namespace LAMMPS_NS {
44 typedef LAMMPS_NS::tagint rc_tagint;
45 typedef LAMMPS_NS::bigint rc_bigint;
204 LAMMPS_NS::Error *error_ptr;
205 LAMMPS_NS::Pair *pair_ptr;
206 LAMMPS_NS::Memory *mem_ptr;
234 LAMMPS_NS::Error *error_ptr;
235 LAMMPS_NS::LAMMPS *lmp_ptr;
364 class LAMMPS_NS::Error *error_ptr;
/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DLammpsInterface.h19 typedef LAMMPS_NS::RanPark* RNG_POINTER;
29 typedef LAMMPS_NS::Pair* POTENTIAL;
32 namespace LAMMPS_NS {
358 LAMMPS_NS::bigint natoms() const;
593 LAMMPS_NS::bigint ntimestep() const;
673 LAMMPS_NS::Compute * const_to_active(const LAMMPS_NS::Compute* computePointer) const;
675 LAMMPS_NS::LAMMPS * lammps_;
677 LAMMPS_NS::Fix * fixPointer_;
680 mutable LAMMPS_NS::NeighList *list_;
692 mutable LAMMPS_NS::Compute * atomPE_;
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H A DLammpsInterface.cpp50 using LAMMPS_NS::bigint;
51 using LAMMPS_NS::utils::read_lines_from_file;
862 LAMMPS_NS::Atom * atom = lammps_->atom; in delete_atom()
872 LAMMPS_NS::Atom * atom = lammps_->atom; in insert_atom()
891 LAMMPS_NS::Atom * atom = lammps_->atom; in reset_ghosts()
909 LAMMPS_NS::Atom * atom = lammps_->atom; in shortrange_energy()
953 LAMMPS_NS::Pair *pair = nullptr; in potential()
963 LAMMPS_NS::Atom * atom = lammps_->atom; in type_to_groupbit()
1404 set<LAMMPS_NS::Compute * >::iterator iter; in computes_addstep()
1458 LAMMPS_NS::Compute* cmpt = const_cast<LAMMPS_NS::Compute* >(computePointer); in const_to_active()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DLammpsInterface.h16 typedef LAMMPS_NS::RanPark* RNG_POINTER;
27 typedef LAMMPS_NS::Pair* POTENTIAL;
30 namespace LAMMPS_NS {
333 LAMMPS_NS::bigint natoms() const;
568 LAMMPS_NS::bigint ntimestep() const;
648 LAMMPS_NS::Compute * const_to_active(const LAMMPS_NS::Compute* computePointer) const;
650 LAMMPS_NS::LAMMPS * lammps_;
652 LAMMPS_NS::Fix * fixPointer_;
655 mutable LAMMPS_NS::NeighList *list_;
667 mutable LAMMPS_NS::Compute * atomPE_;
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H A DLammpsInterface.cpp49 using LAMMPS_NS::bigint;
834 LAMMPS_NS::Atom * atom = lammps_->atom; in delete_atom()
844 LAMMPS_NS::Atom * atom = lammps_->atom; in insert_atom()
854 LAMMPS_NS::Fix **fix = lammps_->modify->fix; in insert_atom()
863 LAMMPS_NS::Atom * atom = lammps_->atom; in reset_ghosts()
881 LAMMPS_NS::Atom * atom = lammps_->atom; in shortrange_energy()
925 LAMMPS_NS::Pair *pair = NULL; in potential()
935 LAMMPS_NS::Atom * atom = lammps_->atom; in type_to_groupbit()
1376 set<LAMMPS_NS::Compute * >::iterator iter; in computes_addstep()
1430 LAMMPS_NS::Compute* cmpt = const_cast<LAMMPS_NS::Compute* >(computePointer); in const_to_active()
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A DDeveloper_utils.rst249 using namespace LAMMPS_NS;
281 using namespace LAMMPS_NS;
312 .. doxygenclass:: LAMMPS_NS::Tokenizer
320 .. doxygenclass:: LAMMPS_NS::ValueTokenizer
372 .. doxygenclass:: LAMMPS_NS::ArgInfo
443 .. doxygenclass:: LAMMPS_NS::TextFileReader
472 <LAMMPS_NS::MyPage::vgot>`.
478 using namespace LAMMPS_NS;
507 .. doxygenclass:: LAMMPS_NS::MyPage
511 .. doxygenclass:: LAMMPS_NS::MyPoolChunk
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H A DErrors_debug.rst113 …#1 0x00000000004cf0a2 in LAMMPS_NS::Verlet::setup (this=0x7e6c90, flag=1) at /home/akohlmey/compi…
114 …#2 0x000000000049db42 in LAMMPS_NS::Run::command (this=this@entry=0x7fffffffcca0, narg=narg@entry…
116 …#3 0x000000000041258a in LAMMPS_NS::Input::command_creator<LAMMPS_NS::Run> (lmp=<optimized out>, …
119 …#5 0x00000000004111fb in LAMMPS_NS::Input::file (this=0x7d1410) at /home/akohlmey/compile/lammps/…
165 …#0 0x00000000006653ab in LAMMPS_NS::PairLJCut::compute (this=0x1b10740, eflag=1, vflag=<optimized…
222 ==1933642== at 0x6653AB: LAMMPS_NS::PairLJCut::compute(int, int) (pair_lj_cut.cpp:139)
223 ==1933642== by 0x4CF0A1: LAMMPS_NS::Verlet::setup(int) (verlet.cpp:131)
224 ==1933642== by 0x49DB41: LAMMPS_NS::Run::command(int, char**) (run.cpp:177)
225 …==1933642== by 0x412589: void LAMMPS_NS::Input::command_creator<LAMMPS_NS::Run>(LAMMPS_NS::LAMM…
226 ==1933642== by 0x410AD2: LAMMPS_NS::Input::execute_command() (input.cpp:864)
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H A DCplusplus.rst19 instance of the :cpp:class:`LAMMPS_NS::LAMMPS` class. In C++ this can
35 LAMMPS_NS::LAMMPS *lmp;
44 lmp = new LAMMPS_NS::LAMMPS(lmpargc, (char **)lmpargv, MPI_COMM_WORLD);
66 :cpp:class:`Input <LAMMPS_NS::Input>` class an instance of which is a
67 member of the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class. You have
77 using namespace LAMMPS_NS;
/dports/science/lammps/lammps-stable_29Sep2021/cmake/Modules/
H A Dgenerate_lmpgitversion.cmake27 set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
28 set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
29 set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
30 set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
/dports/science/lammps/lammps-stable_29Sep2021/src/GPU/
H A Dgpu_extra.h49 inline void check_flag(int error_flag, LAMMPS_NS::Error *error, MPI_Comm &world) in check_flag()
91 inline void gpu_ready(LAMMPS_NS::Modify *modify, LAMMPS_NS::Error *error) in gpu_ready()

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