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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ShapeHelpers/
H A DShapeUtils.cpp132 RDGeom::UniformGrid3D grd1(uRightTop.x, uRightTop.y, uRightTop.z, gridSpacing, in tverskyIndex() local
137 EncodeShape(conf1, grd1, trans, vdwScale, stepSize, maxLayers, ignoreHs); in tverskyIndex()
141 return RDGeom::tverskyIndex(grd1, grd2, alpha, beta); in tverskyIndex()
177 RDGeom::UniformGrid3D grd1(uRightTop.x, uRightTop.y, uRightTop.z, gridSpacing, in tanimotoDistance() local
182 EncodeShape(conf1, grd1, trans, vdwScale, stepSize, maxLayers, ignoreHs); in tanimotoDistance()
186 return RDGeom::tanimotoDistance(grd1, grd2); in tanimotoDistance()
225 RDGeom::UniformGrid3D grd1(uRightTop.x, uRightTop.y, uRightTop.z, gridSpacing, in protrudeDistance() local
230 EncodeShape(conf1, grd1, trans, vdwScale, stepSize, maxLayers, ignoreHs); in protrudeDistance()
236 grd1.getOccupancyVect()->getTotalVal())) { in protrudeDistance()
237 res = RDGeom::protrudeDistance(grd2, grd1); in protrudeDistance()
[all …]
/dports/math/alberta/alberta3-920315ae1bbfd1b1fb6672d916619ac37a411e95/alberta/src/Common/
H A Devaluate.h1142 REAL_B grd1; in __eval_grd_uh_dow_fast() local
1176 REAL_B grd1; in __eval_div_uh_d_fast() local
1181 grd1[j] = 0.0; in __eval_div_uh_d_fast()
1201 REAL_B grd1; in __eval_div_uh_dow_fast() local
1213 grd1[j] = 0.0; in __eval_div_uh_dow_fast()
1686 REAL_B grd1; in __div_uh_d_at_qp() local
1702 grd1[j] = 0.0; in __div_uh_d_at_qp()
1750 grd1[j] = 0.0; in __param_div_uh_d_at_qp()
1782 REAL_B grd1; in __div_uh_dow_at_qp() local
1801 grd1[j] = 0.0; in __div_uh_dow_at_qp()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ShapeHelpers/Wrap/
H A DtestShapeHelpers.py40 grd1 = geom.UniformGrid3D(30.0, 16.0, 10.0)
41 rdshp.EncodeShape(m, grd1, 0, trans)
42 ovect = grd1.GetOccupancyVect()
/dports/math/reduce/Reduce-svn5758-src/packages/cdiff/examples/Hamiltonian_Operators/
H A DKdV_nloc-Ham_2.red165 grd1:= mkvarlist1(1,1)$
191 %% (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 52+
197 %% (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 7+
198 %% (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 8
213 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 9+
H A DKdV_Ham_1.red158 grd1:= mkvarlist1(1,1)$
185 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 3+
190 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
194 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
H A DKdV_nloc-Ham_1.red174 grd1:= mkvarlist1(1,1)$
206 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 52+
212 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 7+
H A DKdV_nloc-cl_1.red172 grd1:= mkvarlist1(1,1)$
/dports/math/reduce/Reduce-svn5758-src/packages/cdiff/examples/Systems_of_PDEs/
H A DBous_Ham_2.red253 grd1:= mkvarlist1(1,1)$
280 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 7+
283 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 6+
289 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
291 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
H A DBous_Ham_1.red253 grd1:= mkvarlist1(1,1)$
279 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
280 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
285 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 3+
/dports/math/reduce/Reduce-svn5758-src/packages/cdiff/examples/Conservation_laws/
H A DKdV_loc-cl_2.red114 grd1:= mkvarlist1(1,1)$
140 %% (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
159 (for each el in grd1 sum (cc(cctel:=cctel+1)*el))+
H A DKdV_loc-cl_1.red116 grd1:= mkvarlist1(1,1)$
142 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
/dports/math/reduce/Reduce-svn5758-src/packages/cdiff/examples/Higher_Symmetries/
H A DKdV_hsym_1.red109 grd1:= mkvarlist1(1,1)$
132 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
H A DKdV_hsym_2.red107 grd1:= mkvarlist1(1,1)$
130 %(for each el in grd1 sum (c(ctel:=ctel+1)*el))+
H A DKdV_hsym_3.red108 grd1:= mkvarlist1(1,1)$
131 x*(for each el in grd1 sum (c(ctel:=ctel+1)*el))+
H A DBurg_hsym_1.red132 grd1:= mkvarlist1(1,1)$
159 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
/dports/math/reduce/Reduce-svn5758-src/doc/manual/
H A Dcdiff.tex326 grd1:= mkvarlist1(1,1)$
357 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
485 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
531 (for each el in grd1 sum (cc(cctel:=cctel+1)*el))+
643 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 3+
648 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
652 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
869 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 7+
1019 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
1020 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
[all …]
/dports/math/reduce/Reduce-svn5758-src/packages/cdiff/
H A Dcdiff-userguide.tex585 grd1:= mkvarlist1(1,1)$
616 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
743 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
789 (for each el in grd1 sum (cc(cctel:=cctel+1)*el))+
901 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 3+
906 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
910 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
1122 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 7+
1266 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 5+
1267 (for each el in grd1 sum (c(ctel:=ctel+1)*el))*ext 4+
[all …]
H A Dcdiff.tst129 grd1:= mkvarlist1(1,1)$
155 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
H A Dcdiff.rlg381 grd1:= mkvarlist1(1,1)$
445 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
/dports/math/reduce/Reduce-svn5758-src/xmpl/
H A Dcdiff.tst129 grd1:= mkvarlist1(1,1)$
155 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
H A Dcdiff.rlg381 grd1:= mkvarlist1(1,1)$
445 (for each el in grd1 sum (c(ctel:=ctel+1)*el))+
/dports/math/R-cran-spdep/spdep/man/
H A Dgraphneigh.Rd157 grd1 <- as.matrix(expand.grid(x=1:5, y=1:5)) + matrix(runif(50, .0001, .0006), nrow=25)
158 r3 <- gabrielneigh(grd1)
/dports/games/openra/OpenRA-release-20200503/mods/cnc/maps/gdi09/
H A Dgdi09.lua41 …grd1 = { units = { ['e3'] = 3 }, waypoints = Patrol1Waypoints, wait = 40, initialWaypointPlacement…
/dports/science/tinker/tinker/source/
H A Dvibbig.f1696 real*8, allocatable :: grd1(:,:) local
1710 allocate (grd1(3,n))
1728 call gradient (e,grd1)
1746 kuvec(k+j) = term * (grd1(j,i)-grd2(j,i)) / sqrt(xm(k+j))
1753 deallocate (grd1)
/dports/devel/kdevelop/kdevelop-21.12.3/plugins/qmljs/3rdparty/qtcreator-libs/3rdparty/optional/
H A Dtest_optional.cpp477 optional<Guard> grd1{in_place, "res1", 1}; // guard 1 initialized in TEST() local
481 grd1 = nullopt; // guard 1 released in TEST()

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