/dports/science/tinker/tinker/source/ |
H A D | image.f | 105 zr = zr - sign(zbox,zr) 122 zr = zr - root2*zbox*nint(zr/(zbox*root2)) 124 & +abs(root2*zr/zbox)) 160 zmove = icell(3,i) * zbox 232 zr = zr - sign(zbox,zr) 249 zr = zr - root2*zbox*nint(zr/(zbox*root2)) 288 zr = zr - zbox*nint(zr/zbox) 298 zr = zr - zbox*nint(zr/zbox) 311 zr = zr - zbox*nint(zr/zbox) 321 zr = zr - zbox*nint(zr/zbox) [all …]
|
H A D | unitcell.f | 62 if (zbox .eq. 0.0d0) read (string,*,err=10,end=10) zbox 68 if (zbox .eq. 0.0d0) read (string,*,err=10,end=10) zbox 89 boxmax = max(xbox,ybox,zbox) 97 if (zbox .eq. 0.0d0) zbox = boxmax 125 zbox = xbox 127 zbox = xbox * root2
|
H A D | lattice.f | 35 zbox2 = 0.5d0 * zbox 42 zcell = zbox 82 volbox = (gamma_sin*gamma_term) * xbox * ybox * zbox 84 volbox = beta_sin * xbox * ybox * zbox 86 volbox = xbox * ybox * zbox 97 cr1 = zbox * beta_cos 98 cr2 = zbox * beta_term 99 cr3 = zbox * gamma_term
|
H A D | bounds.f | 75 zfrac = zfrac - root2*zbox*nint(zfrac/(zbox*root2)) 77 & +abs(root2*zfrac/zbox)) 84 zfrac = zfrac - zbox*nint(zfrac/zbox) 93 zfrac = zfrac - zbox*nint(zfrac/zbox)
|
H A D | pressure.f | 179 zboxold = zbox 210 zbox = zbox * scale 332 temp3(1,3) = zbox * beta_cos 333 temp3(2,3) = zbox * beta_term 334 temp3(3,3) = zbox * gamma_term 368 zbox = zbox * scale 525 zbox = zboxold 614 zbox = zbox * scale 681 temp(1,3) = zbox * beta_cos 682 temp(2,3) = zbox * beta_term [all …]
|
H A D | xtalmin.f | 99 write (iout,50) xbox,ybox,zbox,alpha,beta,gamma 121 scale(nvar) = 12.0d0 * zbox 125 scale(nvar+3) = 4.0d0 * sqrt(zbox) 158 xx(nvar+3) = zbox * scale(nvar+3) 261 write (iout,120) xbox,ybox,zbox,alpha,beta,gamma 269 write (iout,130) xbox,ybox,zbox,alpha,beta,gamma 348 zbox = xx(3*n+3) / scale(3*n+3) 431 old = zbox 432 zbox = zbox - 0.5d0*eps 440 zbox = zbox + eps [all …]
|
H A D | readxyz.f | 149 zbox = zlen 153 boxmax = max(xbox,ybox,zbox) 157 if (zbox .eq. 0.0d0) zbox = boxmax
|
H A D | replica.f | 50 xlimit = volbox / (2.0d0*ybox*zbox*alpha_sin) 51 ylimit = volbox / (2.0d0*xbox*zbox*beta_sin) 99 zcell = dble(nz) * zbox
|
/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | compute_event_displace.cpp | 105 int xbox,ybox,zbox; in compute_scalar() local 113 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_scalar() 116 dz = x[i][2] + zbox*zprd - xevent[i][2]; in compute_scalar() 128 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_scalar() 130 dy = x[i][1] + h[1]*ybox + h[3]*zbox - xevent[i][1]; in compute_scalar() 131 dz = x[i][2] + h[2]*zbox - xevent[i][2]; in compute_scalar() 167 int xbox,ybox,zbox; in all_events() local 175 zbox = (image[i] >> IMG2BITS) - IMGMAX; in all_events() 178 dz = x[i][2] + zbox*zprd - xevent[i][2]; in all_events() 187 zbox = (image[i] >> IMG2BITS) - IMGMAX; in all_events() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_msd_nongauss.cpp | 67 int xbox,ybox,zbox; in compute_vector() local 77 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 80 dz = x[i][2] + zbox*zprd - cm[2] - xoriginal[i][2]; in compute_vector() 90 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 91 dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - in compute_vector() 93 dy = x[i][1] + h[1]*ybox + h[3]*zbox - cm[1] - xoriginal[i][1]; in compute_vector() 94 dz = x[i][2] + h[2]*zbox - cm[2] - xoriginal[i][2]; in compute_vector()
|
/dports/mail/dovecot/dovecot-2.3.17/src/plugins/zlib/ |
H A D | zlib-plugin.c | 199 union mailbox_module_context *zbox = ZLIB_CONTEXT(box); in zlib_mail_save_finish() local 205 if (zbox->super.save_finish(ctx) < 0) in zlib_mail_save_finish() 228 union mailbox_module_context *zbox = ZLIB_CONTEXT(box); in zlib_mail_save_compress_begin() local 231 if (zbox->super.save_begin(ctx, input) < 0) in zlib_mail_save_compress_begin() 289 union mailbox_module_context *zbox = ZLIB_CONTEXT(box); in zlib_mailbox_open() local 296 return zbox->super.open(box); in zlib_mailbox_open() 301 union mailbox_module_context *zbox = ZLIB_CONTEXT(box); in zlib_mailbox_close() local 306 zbox->super.close(box); in zlib_mailbox_close() 312 union mailbox_module_context *zbox; in zlib_mailbox_allocated() local 315 zbox->super = *v; in zlib_mailbox_allocated() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/DPD-SMOOTH/ |
H A D | fix_rigid_meso.cpp | 243 int xbox,ybox,zbox; in set_xv() local 284 zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; in set_xv() 292 x2 = x[i][2] + zbox*zprd; in set_xv() 295 x1 = x[i][1] + ybox*yprd + zbox*yz; in set_xv() 296 x2 = x[i][2] + zbox*zprd; in set_xv() 329 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 333 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 374 int xbox,ybox,zbox; in set_v() local 449 x2 = x[i][2] + zbox*zprd; in set_v() 452 x1 = x[i][1] + ybox*yprd + zbox*yz; in set_v() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | domain_kokkos.h | 77 int zbox = (image >> IMG2BITS) - IMGMAX; in unmap() local 82 y[2] = x[2] + zbox*prd[2]; in unmap() 84 y[0] = x[0] + h[0]*xbox + h[5]*ybox + h[4]*zbox; in unmap() 85 y[1] = x[1] + h[1]*ybox + h[3]*zbox; in unmap() 86 y[2] = x[2] + h[2]*zbox; in unmap()
|
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_displace_atom.cpp | 165 int xbox,ybox,zbox; in compute_peratom() local 173 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_peratom() 176 dz = x[i][2] + zbox*zprd - xoriginal[i][2]; in compute_peratom() 189 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_peratom() 190 dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; in compute_peratom() 191 dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; in compute_peratom() 192 dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; in compute_peratom()
|
H A D | compute_msd.cpp | 195 int xbox,ybox,zbox; in compute_vector() local 205 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 208 dz = x[i][2] + zbox*zprd - cm[2] - xoriginal[i][2]; in compute_vector() 220 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 221 dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - in compute_vector() 223 dy = x[i][1] + h[1]*ybox + h[3]*zbox - cm[1] - xoriginal[i][1]; in compute_vector() 224 dz = x[i][2] + h[2]*zbox - cm[2] - xoriginal[i][2]; in compute_vector()
|
/dports/devel/ga/ga-5.8/global/examples/md_cluster/ |
H A D | cell_list.F | 47 zcl = zbox / dble(idz) 75 + (idz.eq.2.and.zcl*dble(iz).ge.0.5d00*zbox/dble(idz))) then 89 zmax = zbox * dble(ipz+1)/dble(idz) 95 zmin = zbox * dble(ipz)/dble(idz) 191 zl = zl - zbox * anint(zl/zbox) 196 zu = zu - zbox * anint(zu/zbox) 310 dz(l) = dz(l) - zbox * anint(dz(l)/zbox) 319 bdz(lb) = bdz(lb) - zbox * anint(bdz(lb)/zbox) 392 zcell = zbox / dble(idz) 489 dz = dz - zbox * anint(dz/zbox) [all …]
|
H A D | nextc.F | 282 scale = xbox * ybox * zbox 288 zbox = scale * zbox 383 scale = vol1 / (xbox * ybox * zbox) 387 zbox = scale * zbox 400 zbox = alen1(3) 403 zbox2 = zbox/2.0d00 484 vol1 = xbox * ybox * zbox 490 alen1(3) = zbox 659 vol1 = alen1(1)*alen1(2)*zbox 705 rbuf(5) = zbox [all …]
|
H A D | rdpar.F | 403 read(2,*) xbox,ybox,zbox 406 zbox2 = zbox/2.0d00 409 if (xbox.lt.ybox.and.xbox.lt.zbox) then 411 else if (ybox.lt.xbox.and.ybox.lt.zbox) then 458 write(6,1000) xbox,ybox,zbox
|
/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_displace_atom.cpp | 165 int xbox,ybox,zbox; in compute_peratom() local 173 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_peratom() 176 dz = x[i][2] + zbox*zprd - xoriginal[i][2]; in compute_peratom() 189 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_peratom() 190 dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; in compute_peratom() 191 dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; in compute_peratom() 192 dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; in compute_peratom()
|
H A D | compute_msd.cpp | 170 int xbox,ybox,zbox; in compute_vector() local 191 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 194 ztmp = x[i][2] + zbox*zprd - cm[2]; in compute_vector() 218 zbox = (image[i] >> IMG2BITS) - IMGMAX; in compute_vector() 219 xtmp = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - cm[0]; in compute_vector() 220 ytmp = x[i][1] + h[1]*ybox + h[3]*zbox - cm[1]; in compute_vector() 221 ztmp = x[i][2] + h[2]*zbox - cm[2]; in compute_vector()
|
/dports/science/tinker/tinker/other/ |
H A D | xtalhess.f | 46 write (iout,10) xbox,ybox,zbox,alpha,beta,gamma 64 scale(nvar) = 12.0d0 * zbox 74 scale(nvar+3) = 4.0d0 * sqrt(zbox) 97 xx(nvar+3) = zbox * scale(nvar+3) 209 zbox = xx(3*n+3) / scale(3*n+3) 284 old = zbox 285 zbox = zbox - 0.5d0*eps 293 zbox = zbox + eps 302 zbox = old
|
H A D | pressure.aniso-mc | 183 zboxold = zbox 214 zbox = zbox * scale 373 zbox = zbox * scale 525 zbox = zboxold 617 zbox = zbox * scale 839 zboxold = zbox 916 zbox = zboxold * sneg 936 zbox = zboxold 997 zbox = zboxold 1026 zbox = zboxold [all …]
|
H A D | xtalmin.alt | 127 write (iout,40) xbox,ybox,zbox,alpha,beta,gamma 144 x_lat(3) = zbox 165 zbox = x_lat(3) 368 zbox = xx(3) 400 old = zbox 401 zbox = zbox - 0.5d0*eps 404 zbox = zbox + eps 408 zbox = old
|
/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.cpp | 412 int xbox,ybox,zbox; in init() local 423 zbox = (image[i] >> IMG2BITS) - IMGMAX; in init() 460 zbox = (image[i] >> IMG2BITS) - IMGMAX; in init() 648 int xbox,ybox,zbox; in setup() local 757 int xbox,ybox,zbox; in compute_forces_and_torques() local 1318 int xbox,ybox,zbox; in set_xv() local 1343 zbox = (image[i] >> IMG2BITS) - IMGMAX; in set_xv() 1350 x2 = x[i][2] + zbox*zprd; in set_xv() 1382 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 1416 int xbox,ybox,zbox; in set_v() local [all …]
|
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.cpp | 538 int xbox,ybox,zbox; in init() local 549 zbox = (image[i] >> 20) - 512; in init() 596 zbox = (image[i] >> 20) - 512; in init() 708 zbox = (image[i] >> 20) - 512; in init() 827 int xbox,ybox,zbox; in setup() local 965 int xbox,ybox,zbox; in post_force() local 1586 int xbox,ybox,zbox; in set_xv() local 1612 zbox = (image[i] >> 20) - 512; in set_xv() 1619 x2 = x[i][2] + zbox*zprd; in set_xv() 1694 int xbox,ybox,zbox; in set_v() local [all …]
|