/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/other/ |
H A D | mkdcd_f77.f | 16 common/real_variables/ xprd, yprd, zprd, box(2,3), local 45 common/real_variables/ xprd, yprd, zprd, box(2,3), local 87 xprd = box(2,1) - box(1,1) 120 common/real_variables/ xprd, yprd, zprd, box(2,3), local 138 xtlabc(1) = xprd 164 common/real_variables/ xprd, yprd, zprd, box(2,3), local 240 xprd = box(2,1) - box(1,1) 250 x(1,i) = buf(3)*xprd + box(1,1) 344 x(1,i) = x(1,i) - xprd*(nint(x(1,i)/xprd)) 345 x(2,i) = x(2,i) - xprd*(nint(x(2,i)/yprd)) [all …]
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H A D | mkdcd.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 99 xprd = box(2,1) - box(1,1) 140 xtlabc(1) = xprd 230 xprd = box(2,1) - box(1,1) 237 x(1,itag) = buf(3)*xprd + box(1,1) 314 x(1,i) = x(1,i) - xprd*(nint(x(1,i)/xprd))
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H A D | mkpdb.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 147 shiftx = shiftx + (x(1,i) + mytrue(1,i)*xprd)*mass(type(i)) 176 1 (x(1,i) + mytrue(1,i)*xprd)*mass(type(i)) 193 nboxx(i) = nint(comx(i)/xprd) 202 xx = x(1,i) + (mytrue(1,i) - nboxx(imolecule))*xprd 267 xprd = box(2,1) - box(1,1) 275 x(1,itag) = buf(3)*xprd + box(1,1)
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | atom_vec_kokkos.cpp | 74 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackComm() 121 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 126 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 133 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 197 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelf() 323 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelfFused() 370 domain->xprd,domain->yprd,domain->zprd, in pack_comm_self_fused() 375 domain->xprd,domain->yprd,domain->zprd, in pack_comm_self_fused() 471 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommVel() 727 dx = pbc[0]*domain->xprd; in pack_comm() [all …]
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H A D | fix_minimize_kokkos.cpp | 100 auto xprd = domain->xprd; in reset_coords() local 126 if (dx < 0.0) dx += xprd; in reset_coords() 127 else dx -= xprd; in reset_coords() 170 if (dx < 0.0) dx += xprd; in reset_coords() 171 else dx -= xprd; in reset_coords()
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H A D | fix_nh_kokkos.cpp | 446 domain->xz < -TILTMAX*domain->xprd || in remap() 447 domain->xz > TILTMAX*domain->xprd || in remap() 448 domain->xy < -TILTMAX*domain->xprd || in remap() 449 domain->xy > TILTMAX*domain->xprd) in remap() 674 double xprd = domain->xprd; in pre_exchange() local 680 double xtiltmax = (0.5+DELTAFLIP)*xprd; in pre_exchange() 700 domain->xz += xprd; in pre_exchange() 703 domain->xz -= xprd; in pre_exchange() 707 domain->xy += xprd; in pre_exchange() 710 domain->xy -= xprd; in pre_exchange()
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H A D | atom_vec_sphere_kokkos.cpp | 231 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackComm() 399 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackCommVel() 759 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackCommSelf() 1057 dx = pbc[0]*domain->xprd; in pack_comm() 1086 dx = pbc[0]*domain->xprd; in pack_comm() 1134 dx = pbc[0]*domain->xprd; in pack_comm_vel() 1199 dx = pbc[0]*domain->xprd; in pack_comm_vel() 1498 dx = pbc[0]*domain->xprd; in pack_border_kokkos() 1568 dx = pbc[0]*domain->xprd; in pack_border() 1692 dx = pbc[0]*domain->xprd; in pack_border_vel_kokkos() [all …]
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/dports/math/R-cran-RcppArmadillo/RcppArmadillo/inst/examples/kalman/ |
H A D | Kalman.cpp | 30 mat xprd, pprd, S, B, kalmangain; in estimate() local 36 xprd = A * xest; in estimate() 43 xest = xprd + kalmangain * (z - H * xprd); in estimate()
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H A D | KalmanRimp.R | 6 xprd <- xest %*% A functionVar 17 xest <<- xprd + (z - xprd %*% H) %*% kalmangain
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H A D | FirstKalmanR.R | 14 xprd <- A %*% xest # predicted state and covriance functionVar 22 xest <<- xprd + kalmangain %*% (z - H %*% xprd)
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H A D | KalmanR.R | 5 xprd <- A %*% xest functionVar 16 xest <<- xprd + kalmangain %*% (z - H %*% xprd)
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/dports/science/lammps/lammps-stable_29Sep2021/tools/ |
H A D | chain.f90 | 11 REAL(KIND=8) :: xprd,yprd,zprd,xboundlo,xboundhi,yboundlo,yboundhi,zboundlo,zboundhi variable 20 IF (x < xboundlo) x = x + xprd 21 IF (x >= xboundhi) x = x - xprd 113 xprd = volume**(1.0/3.0) 114 yprd = xprd 115 zprd = xprd 117 xboundlo = -xprd/2.0 139 x2 = xboundlo + random(iseed)*xprd
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H A D | micelle2d.f90 | 15 REAL(KIND=8) :: xprd,yprd,zprd,xboundlo,xboundhi,yboundlo,yboundhi,zboundlo,zboundhi variable 24 IF (x < xboundlo) x = x + xprd 25 IF (x >= xboundhi) x = x - xprd 97 xprd = xboundhi - xboundlo
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pppm_stagger.cpp | 287 const double xprd = prd[0]; in compute_qopt() local 291 const double unitkx = (MY_2PI/xprd); in compute_qopt() 336 argx = 0.5*qx*xprd/nx_pppm; in compute_qopt() 383 const double xprd = prd[0]; in compute_qopt_ad() local 422 argx = 0.5*qx*xprd/nx_pppm; in compute_qopt_ad() 492 const double xprd = prd[0]; in compute_gf_ik() local 579 const double xprd = prd[0]; in compute_gf_ad() local 622 argx = 0.5*qx*xprd/nx_pppm; in compute_gf_ad() 656 prex *= nx_pppm/xprd; in compute_gf_ad() 840 double xprd = prd[0]; in fieldforce_ad() local [all …]
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H A D | pppm.cpp | 400 double xprd = prd[0]; in setup() local 406 delxinv = nx_pppm/xprd; in setup() 485 double xprd = prd[0]; in setup_triclinic() local 953 double xprd = domain->xprd; in set_grid_global() local 1065 h_x = xprd/nx_pppm; in set_grid_global() 1111 double xprd = domain->xprd; in compute_df_kspace() local 1259 double xprd = domain->xprd; in newton_raphson_f() local 1298 double xprd = domain->xprd; in final_accuracy() local 1368 double xprd = prd[0]; in set_grid_local() local 1748 prex *= nx_pppm/xprd; in compute_gf_ad() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | compute_event_displace.cpp | 102 double xprd = domain->xprd; in compute_scalar() local 114 dx = x[i][0] + xbox*xprd - xevent[i][0]; in compute_scalar() 164 double xprd = domain->xprd; in all_events() local 176 dx = x[i][0] + xbox*xprd - xevent[i][0]; in all_events()
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H A D | compute_pressure_grem.cpp | 81 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_scalar() 89 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_scalar() 127 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_vector() 136 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DPD-SMOOTH/ |
H A D | fix_rigid_meso.cpp | 261 double xprd = domain->xprd; in set_xv() local 290 x0 = x[i][0] + xbox*xprd; in set_xv() 294 x0 = x[i][0] + xbox*xprd + ybox*xy + zbox*xz; in set_xv() 327 x[i][0] += xcm[ibody][0] - xbox*xprd; in set_xv() 331 x[i][0] += xcm[ibody][0] - xbox*xprd - ybox*xy - zbox*xz; in set_xv() 391 double xprd = domain->xprd; in set_v() local 447 x0 = x[i][0] + xbox*xprd; in set_v() 451 x0 = x[i][0] + xbox*xprd + ybox*xy + zbox*xz; in set_v()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | domain.cpp | 105 xprd(0.0), in Domain() 291 h[0] = xprd; in set_global_box() 298 prd_half[0] = xprd_half = 0.5*xprd; in set_global_box() 785 if (dx < 0.0) dx += xprd; in minimum_image() 786 else dx -= xprd; in minimum_image() 829 if (dx < 0.0) dx += xprd; in minimum_image() 830 else dx -= xprd; in minimum_image() 848 else delta[0] -= xprd; in minimum_image() 892 else delta[0] -= xprd; in minimum_image() 1262 x[0] += xbox*xprd; in unmap() [all …]
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H A D | compute_pressure.cpp | 214 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_scalar() 222 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_scalar() 255 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_vector() 264 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | domain.cpp | 261 h[0] = xprd; in set_global_box() 987 if (dx < 0.0) dx += xprd; in minimum_image() 988 else dx -= xprd; in minimum_image() 1031 if (dx < 0.0) dx += xprd; in minimum_image() 1032 else dx -= xprd; in minimum_image() 1057 else delta[0] -= xprd; in minimum_image() 1101 else delta[0] -= xprd; in minimum_image() 1121 else delta[0] -= xprd; in minimum_image_once() 1165 else delta[0] -= xprd; in minimum_image_once() 1570 x[0] += xbox*xprd; in unmap() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_msd_nongauss.cpp | 62 double xprd = domain->xprd; in compute_vector() local 78 dx = x[i][0] + xbox*xprd - cm[0] - xoriginal[i][0]; in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-DUMP/ |
H A D | dump_dcd.cpp | 167 dim[0] = domain->xprd; in write_header() 196 double xprd = domain->xprd; in pack() local 210 buf[m++] = x[i][0] + ix * xprd + iy * xy + iz * xz; in pack() 214 buf[m++] = x[i][0] + ix * xprd; in pack()
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.cpp | 408 double xprd = domain->xprd; in init() local 461 dx = x[i][0] + xbox*xprd - xcm[ibody][0]; in init() 556 dx = x[i][0] + xbox*xprd - xcm[ibody][0]; in init() 589 dx = x[i][0] + xbox*xprd - xcm[ibody][0]; in init() 644 double xprd = domain->xprd; in setup() local 765 double xprd = domain->xprd; in compute_forces_and_torques() local 1330 double xprd = domain->xprd; in set_xv() local 1348 x0 = x[i][0] + xbox*xprd; in set_xv() 1380 x[i][0] += xcm[ibody][0] - xbox*xprd; in set_xv() 1429 double xprd = domain->xprd; in set_v() local [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.cpp | 534 double xprd = domain->xprd; in init() local 597 dx = x[i][0] + xbox*xprd - xcm[isegment][0]; in init() 709 dx = x[i][0] + xbox*xprd - xcm[isegment][0]; in init() 742 dx = x[i][0] + xbox*xprd - xcm[isegment][0]; in init() 823 double xprd = domain->xprd; in setup() local 973 double xprd = domain->xprd; in post_force() local 1599 double xprd = domain->xprd; in set_xv() local 1617 x0 = x[i][0] + xbox*xprd; in set_xv() 1651 x[i][0] += xcm[isegment][0] - xbox*xprd; in set_xv() 1708 double xprd = domain->xprd; in set_v() local [all …]
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