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/dports/science/tinker/tinker/source/
H A Dxyzatm.f30 real*8 xab,yab,zab,rab local
68 zab = z(ia) - z(ib)
72 zab = zab / rab
73 cosb = zab
93 zab = z(ia) - z(ib)
97 zab = zab / rab
105 xt = zab*ybc - yab*zbc
106 yt = xab*zbc - zab*xbc
113 xu = yt*zab - zt*yab
114 yu = zt*xab - xt*zab
[all …]
H A Ddcflux.f38 real*8 xab,yab,zab local
90 zab = za - zb
92 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
97 fz = pb * zab
127 zab = za - zb
132 call image (xab,yab,zab)
135 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
148 fza1 = pb2 * zab/rab
161 dot = xab*xcb + yab*ycb + zab*zcb
168 termza = zcb/rabc - zab*dra3
[all …]
H A Debond1.f35 real*8 xab,yab,zab,rab local
77 zab = z(ia) - z(ib)
78 if (use_polymer) call image (xab,yab,zab)
79 rab = sqrt(xab*xab + yab*yab + zab*zab)
118 dedz = de * zab
134 vzx = zab * dedx
136 vzy = zab * dedy
137 vzz = zab * dedz
H A Debond2.f31 real*8 xab,yab,zab local
64 zab = z(ia) - z(ib)
65 if (use_polymer) call image (xab,yab,zab)
66 rab2 = xab*xab + yab*yab + zab*zab
109 termz = term * zab
112 d2e(1,3) = termx*zab
115 d2e(2,3) = termy*zab
118 d2e(3,3) = termz*zab + de
H A Destrbnd1.f44 real*8 xab,yab,zab local
117 zab = zia - zib
122 call image (xab,yab,zab)
125 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
129 xp = ycb*zab - zcb*yab
130 yp = zcb*xab - xcb*zab
133 dot = xab*xcb + yab*ycb + zab*zcb
160 ddrdzia = term1 * zab
211 vzx = zab*dedxia + zcb*dedxic
213 vzy = zab*dedyia + zcb*dedyic
[all …]
H A Dalterchg.f119 real*8 xab,yab,zab local
136 zab = z(ia) - z(ib)
137 if (use_polymer) call image (xab,yab,zab)
138 rab = sqrt(xab*xab + yab*yab + zab*zab)
178 real*8 xab,yab,zab local
214 zab = zia - zib
219 call image (xab,yab,zab)
222 rab = sqrt(max(xab*xab+yab*yab+zab*zab,eps))
224 dot = xab*xcb + yab*ycb + zab*zcb
H A Deopbend1.f44 real*8 xab,yab,zab local
120 zab = zia - zib
134 call image (xab,yab,zab)
145 rab2 = xab*xab + yab*yab + zab*zab
147 dot = xab*xcb+yab*ycb+zab*zcb
162 ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb)
191 dccdzia = (zab*rcb2-zcb*dot) * term
194 dccdzic = (zcb*rab2-zab*dot) * term
214 deedxic = yab*zdb - zab*ydb
215 deedyic = zab*xdb - xab*zdb
[all …]
H A Dgeometry.f24 real*8 xab,yab,zab local
45 zab = z(ia) - z(ib)
46 geometry = sqrt(xab*xab + yab*yab + zab*zab)
53 zab = z(ia) - z(ib)
57 rab2 = max(xab*xab+yab*yab+zab*zab,0.0001d0)
60 cosine = (xab*xcb + yab*ycb + zab*zcb) / rabc
H A Destrbnd2.f40 real*8 xab,yab,zab local
116 zab = zia - zib
124 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
128 xp = ycb*zab - zcb*yab
129 yp = zcb*xab - xcb*zab
156 zrab = 2.0d0 * zab / rab2
182 dtxiaxic = term1*(yab*yab+zab*zab) - ddtdxia*xabp
186 dtyiayic = term1*(xab*xab+zab*zab) - ddtdyia*yabp
245 ddrdzia = term1 * zab
257 zab = zab / rab
[all …]
H A Deopbend.f40 real*8 xab,yab,zab local
100 zab = zia - zib
114 call image (xab,yab,zab)
125 rab2 = xab*xab + yab*yab + zab*zab
127 cc = rab2*rcb2 - (xab*xcb+yab*ycb+zab*zcb)**2
140 ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb)
H A Deangang1.f44 real*8 xab,yab,zab local
126 zab = zia - zib
137 call image (xab,yab,zab)
142 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
146 xp = ycb*zab - zcb*yab
147 yp = zcb*xab - xcb*zab
154 dot = xab*xcb + yab*ycb + zab*zcb
183 dedxia = terma * (yab*zp-zab*yp)
184 dedyia = terma * (zab*xp-xab*zp)
230 vzx = zab*dedxia + zcb*dedxic + zdb*dedxid + zeb*dedxie
[all …]
H A Debond.f31 real*8 xab,yab,zab,rab local
66 zab = z(ia) - z(ib)
67 if (use_polymer) call image (xab,yab,zab)
68 rab = sqrt(xab*xab + yab*yab + zab*zab)
H A Destrbnd.f41 real*8 xab,yab,zab local
96 zab = zia - zib
101 call image (xab,yab,zab)
104 rab = sqrt(max(xab*xab+yab*yab+zab*zab,eps))
106 dot = xab*xcb + yab*ycb + zab*zcb
H A Demm3hb1.f120 real*8 xab,yab,zab local
262 zab = zia - zib
271 rab2 = max(xab*xab+yab*yab+zab*zab,0.0001d0)
531 zab = zia - zib
540 rab2 = max(xab*xab+yab*yab+zab*zab,0.0001d0)
796 real*8 xab,yab,zab local
999 zab = zia - zib
1023 rab2 = max(xab*xab+yab*yab+zab*zab,0.0001d0)
1272 real*8 xab,yab,zab local
1425 zab = zia - zib
[all …]
H A Deopbend3.f45 real*8 xab,yab,zab
122 zab = zia - zib
136 call image (xab,yab,zab)
147 rab2 = xab*xab + yab*yab + zab*zab
149 cc = rab2*rcb2 - (xab*xcb+yab*ycb+zab*zcb)**2
162 ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb)
H A Debond3.f37 real*8 xab,yab,zab,rab local
89 zab = z(ia) - z(ib)
90 if (use_polymer) call image (xab,yab,zab)
91 rab = sqrt(xab*xab + yab*yab + zab*zab)
H A Destrbnd3.f47 real*8 xab,yab,zab local
119 zab = zia - zib
124 call image (xab,yab,zab)
127 rab = sqrt(max(xab*xab+yab*yab+zab*zab,eps))
129 dot = xab*xcb + yab*ycb + zab*zcb
H A Deangang.f39 real*8 xab,yab,zab local
105 zab = zia - zib
116 call image (xab,yab,zab)
121 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
125 dot = xab*xcb + yab*ycb + zab*zcb
H A Deopbend2.f189 real*8 xab,yab,zab local
252 zab = zia - zib
266 call image (xab,yab,zab)
277 rab2 = xab*xab + yab*yab + zab*zab
279 dot = xab*xcb+yab*ycb+zab*zcb
294 ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb)
314 dccdzia = (zab*rcb2-zcb*dot) * term
317 dccdzic = (zcb*rab2-zab*dot) * term
337 deedxic = yab*zdb - zab*ydb
338 deedyic = zab*xdb - xab*zdb
[all …]
H A Deangle2.f193 real*8 xab,yab,zab local
263 zab = zia - zib
268 call image (xab,yab,zab)
271 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
273 xp = ycb*zab - zcb*yab
274 yp = zcb*xab - xcb*zab
360 zrab = 2.0d0 * zab / rab2
386 dxiaxic = terma*(yab*yab+zab*zab) - ddtdxia*xabp
390 dyiayic = terma*(xab*xab+zab*zab) - ddtdyia*yabp
599 xp = ypo*zab - zpo*yab
[all …]
H A Deangang3.f46 real*8 xab,yab,zab local
130 zab = zia - zib
141 call image (xab,yab,zab)
146 rab2 = max(xab*xab+yab*yab+zab*zab,eps)
150 dot = xab*xcb + yab*ycb + zab*zcb
/dports/devel/xa65/xa-2.3.12/tests/adrm/
H A DMakefile4 ../../xa zab.asm || exit 0 && exit 1
14 ../../xa -w zab.asm -o zab.o
15 ../hextool -cmp=zab.ok < zab.o
/dports/science/xcfun/xcfun-2.1.1-1-gf87ca0e/src/functionals/
H A Dbrx.cpp107 num zab = abs(cab * (1.0 / UXa + 1.0 / UXb)); in brc() local
108 num ECopp = -0.8 * d.a * d.b * zab * zab * (1 - log(1 + zab) / zab); in brc()
122 num zab = abs(cab * (1.0 / UXa + 1.0 / UXb)); in brxc() local
123 num ECopp = -0.8 * d.a * d.b * zab * zab * (1 - log(1 + zab) / zab); in brxc()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/
H A Dimproper_distance.cpp56 double xab, yab, zab; // bond 1-2 in compute() local
95 zab = x[i2][2] - x[i1][2]; in compute()
96 domain->minimum_image(xab,yab,zab); in compute()
130 da = xna*xab + yna*yab + zna*zab; in compute()
142 …f2[0] = a*( -xna -yab*(zbd-zbc)*rna +zab*(ybd-ybc)*rna -da*( -yna*(zbd-zbc) + zna*(y… in compute()
143 …f2[1] = a*( +xab*(zbd-zbc)*rna -yna +zab*(xbc-xbd)*rna -da*( +xna*(zbd-zbc) + zna*(x… in compute()
146 f3[0] = a*( ( yab*zbd -zab*ybd ) *rna +da*( -yna*zbd +zna*ybd )*rna); in compute()
147 f3[1] = a*( ( -xab*zbd +zab*xbd ) *rna +da*( +xna*zbd -zna*xbd )*rna); in compute()
150 f4[0] = a*( ( -yab*zbc +zab*ybc ) *rna -da*( -yna*zbc +zna*ybc )*rna); in compute()
151 f4[1] = a*( ( +xab*zbc -zab*xbc ) *rna -da*( +xna*zbc -zna*xbc )*rna); in compute()
[all …]
/dports/deskutils/cairo-dock-plugins/cairo-dock-plug-ins-3.4.1/Animated-icons/src/
H A Dapplet-mesh-factory.c62 double xab, yab, zab, xac, yac, zac, nx, ny, nz, n; in cairo_dock_load_capsule_calllist() local
71 zab = a * sin(deg2*RADIAN) - a * sin((deg2+amp)*RADIAN); in cairo_dock_load_capsule_calllist()
77 nx = yab*zac - zab*yac; in cairo_dock_load_capsule_calllist()
78 ny = zab*xac - xab*zac; in cairo_dock_load_capsule_calllist()
160 zab = 0.; in cairo_dock_load_capsule_calllist()
165 nx = yab*zac - zab*yac; in cairo_dock_load_capsule_calllist()
166 ny = zab*xac - xab*zac; in cairo_dock_load_capsule_calllist()
209 double xab, yab, zab, xac, yac, zac, nx, ny, nz, n; in cairo_dock_load_ring_calllist() local
221 zab = 0.; in cairo_dock_load_ring_calllist()
226 nx = yab*zac - zab*yac; in cairo_dock_load_ring_calllist()
[all …]

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