| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/CrystalFF/ |
| H A D | torsionPreferences_v2.in | 24 "[cH1:1][c:2]([cH1])!@;-[O:3][S:4] 1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
27 "[cH1:1][c:2]([cH1])!@;-[O:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
48 "[cH1:1][c:2]([cH1])!@;-[O:3][C:4] 1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
128 "[$(C=O):1][NX3H0:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
147 "[cH1:1][c:2]([cH1])!@;-[NX3:3][CX4:4] 1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
152 "[cH1:1][c:2]([cH1])!@;-[NX3:3][a:4] 1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
269 "[cH0:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] 1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0\n"
270 "[cH1:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] -1 -0.7 1 -8.0 1 0.0 1 4.4 1 0.0 1 -1.5\n"
280 "[cH1:1][c:2]!@;-[c:3]([cH1])[nX2H0:4] 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
295 "[cH1:1][c:2]([cH1])!@;-[CX4H2:3][CX4:4] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
[all …]
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| H A D | torsionPreferences_v1.in | 25 "[cH1:1][c:2]([cH1])!@;-[O:3][S:4] 1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
28 "[cH1:1][c:2]([cH1])!@;-[O:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
35 "[cH1:1][c:2]([cH1])!@;-[O:3][!C;!H:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 "
57 "[cH1:1][c:2]([cH1])!@;-[O:3][C:4] 1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
88 "O=[S:1](=O)[NH0:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 13.3 1 0.0 1 0.0 1 0.0 "
90 "O=[S:1](=O)[NH1:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 0.0 1 0.0 1 0.9 1 0.0 1 "
116 "[cH1:1][c:2]([cH1])!@;-[NX3H1:3][C,c:4] 1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 "
218 "[cH1,nX2H0:1][c:2]([cH1,nX2H0])!@;-[NX3&r:3][*:4] 1 0.0 -1 0.9 1 0.0 1 "
224 "[cH1:1][c:2]([cH1])!@;-[NX3:3][CX4:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 "
401 "[cH0:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] 1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 "
[all …]
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| H A D | torsionPreferences_macrocycles.in | 29 "[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][S:4] 1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
32 "[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
53 "[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][C:4] 1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
133 "[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
152 "[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][CX4:4] 1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
157 "[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][a:4] 1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
274 "[cH0:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1] 1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0\n"
275 "[cH1:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1] -1 -0.7 1 -8.0 1 0.0 1 4.4 1 0.0 1 -1.5\n"
285 "[cH1:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH1])[nX2H0:4] 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
300 "[cH1:1][c;r{9-}:2]([cH1])@;-[CX4H2;r{9-}:3][CX4:4] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
[all …]
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| /dports/math/scilab-toolbox-swt/swt/tests/unit_tests/ |
| H A D | wavedec2.tst | 61 clear cH1;
99 clear cH1;
136 clear cH1;
173 clear cH1;
210 clear cH1;
247 clear cH1;
285 clear cH1;
323 clear cH1;
360 clear cH1;
398 clear cH1;
[all …]
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| H A D | wavedec2.dia.ref | 56 clear cH1;
91 clear cH1;
126 clear cH1;
161 clear cH1;
196 clear cH1;
231 clear cH1;
266 clear cH1;
301 clear cH1;
336 clear cH1;
371 clear cH1;
[all …]
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| H A D | wrcoef2.dia.ref | 25 [cA1,cH1,cV1,cD1]=dwt2(a,'db3');
61 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
62 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
64 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
65 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
66 …ros(1,length(cH2)) zeros(1,length(cH2)) matrix(cH1,1,length(cH1)) zeros(1,length(cH1)) zeros(1,len…
67 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
68 …2,1,length(cV2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
70 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
71 …length(cH2)) matrix(cD2,1,length(cD2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
[all …]
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| H A D | wrcoef2.tst | 28 [cA1,cH1,cV1,cD1]=dwt2(a,'db3');
64 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
65 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
68 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
69 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
70 …ros(1,length(cH2)) zeros(1,length(cH2)) matrix(cH1,1,length(cH1)) zeros(1,length(cH1)) zeros(1,len…
72 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
73 …2,1,length(cV2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
76 …os(1,length(cH2)) zeros(1,length(cH2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
77 …length(cH2)) matrix(cD2,1,length(cD2)) zeros(1,length(cH1)) zeros(1,length(cH1)) zeros(1,length(cH…
[all …]
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| H A D | dwt2d_test2.sce | 43 clear cH1;
109 clear cH1;
176 clear cH1;
243 clear cH1;
310 clear cH1;
376 clear cH1;
442 clear cH1;
508 clear cH1;
573 clear cH1;
2387 eh1=sum(cH1.*cH1)*100/en;
[all …]
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| H A D | upwlev2.dia.ref | 35 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
40 …th(cH2)) matrix(cV2,1,length(cV2)) matrix(cD2,1,length(cD2)) matrix(cH1,1,length(cH1)) matrix(cV1,…
41 cc1=[matrix(a1,1,length(a1)) matrix(cH1,1,length(cH1)) matrix(cV1,1,length(cV1)) matrix(cD1,1,lengt…
42 ss2=[size(cH2);size(cH2);size(cH1);size(a)];
43 ss1=[size(cH1);size(cH1);size(a)];
57 clear cH1;
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| H A D | upwlev2.tst | 39 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
44 …th(cH2)) matrix(cV2,1,length(cV2)) matrix(cD2,1,length(cD2)) matrix(cH1,1,length(cH1)) matrix(cV1,…
45 cc1=[matrix(a1,1,length(a1)) matrix(cH1,1,length(cH1)) matrix(cV1,1,length(cV1)) matrix(cD1,1,lengt…
46 ss2=[size(cH2);size(cH2);size(cH1);size(a)];
47 ss1=[size(cH1);size(cH1);size(a)];
65 clear cH1;
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| H A D | waverec2.dia.ref | 52 cA1=idwt2(cA2,cH2,cV2,cD2,'haar',size(cH1));
53 r0=idwt2(cA1,cH1,cV1,cD1,'haar',size(a));
59 clear cH1;
110 r0=idwt2(cA1,cH1,cV1,cD1,wname,size(a));
116 clear cH1;
168 r0=idwt2(cA1,cH1,cV1,cD1,'coif1',size(a));
174 clear cH1;
226 r0=idwt2(cA1,cH1,cV1,cD1,wname,size(a));
232 clear cH1;
293 clear cH1;
[all …]
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| H A D | waverec2.tst | 57 cA1=idwt2(cA2,cH2,cV2,cD2,'haar',size(cH1));
58 r0=idwt2(cA1,cH1,cV1,cD1,'haar',size(a));
66 clear cH1;
118 r0=idwt2(cA1,cH1,cV1,cD1,wname,size(a));
127 clear cH1;
181 r0=idwt2(cA1,cH1,cV1,cD1,'coif1',size(a));
187 clear cH1;
241 r0=idwt2(cA1,cH1,cV1,cD1,wname,size(a));
247 clear cH1;
310 clear cH1;
[all …]
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| H A D | dwt2d_test.sce | 5329 clear cH1;
5375 clear cH1;
5420 clear cH1;
5466 clear cH1;
5511 clear cH1;
5556 clear cH1;
5601 clear cH1;
5647 clear cH1;
5692 clear cH1;
5738 clear cH1;
[all …]
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| H A D | wenergy2.dia.ref | 25 [cA1,cH1,cV1,cD1]=dwt2(a,'db2');
30 eh1=sum(cH1.*cH1)*100/en;
51 clear cH1;
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| H A D | wenergy2.tst | 29 [cA1,cH1,cV1,cD1]=dwt2(a,'db2');
34 eh1=sum(cH1.*cH1)*100/en;
59 clear cH1;
|
| H A D | detcoef2.dia.ref | 25 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
40 assert_checkalmostequal ( h1 , cH1 , %eps );
41 assert_checkalmostequal ( ch1 , cH1 , %eps );
61 clear cH1;
|
| H A D | detcoef2.tst | 29 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
46 assert_checkalmostequal ( h1 , cH1 , %eps );
47 assert_checkalmostequal ( ch1 , cH1 , %eps );
69 clear cH1;
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| H A D | appcoef2.dia.ref | 30 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
36 ca0=idwt2(ca1,cH1,cV1,cD1,'sym5',size(a));
76 clear cH1;
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| H A D | appcoef2.tst | 32 [cA1,cH1,cV1,cD1]=dwt2(a,'sym5');
38 ca0=idwt2(ca1,cH1,cV1,cD1,'sym5',size(a));
82 clear cH1;
|
| /dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/test/function/ |
| H A D | test_04.cpp | 93 RealT cH1 = 1.0; // Scale for derivative term in H1 norm. in main() local
96 = ROL::makePtr<BurgersFEM<RealT>>(nx,nl,cH1,cL2); in main()
|
| /dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/adapters/teuchos/test/sol/ |
| H A D | test_05.cpp | 99 RealT cH1 = 1.0; // Scale for derivative term in H1 norm. in main() local
102 = ROL::makePtr<BurgersFEM<RealT>>(nx,nl,cH1,cL2); in main()
|
| /dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/example/burgers-control/ |
| H A D | example_07.cpp | 108 RealT cH1 = 1.0; // Scale for derivative term in H1 norm. in main() local
111 = ROL::makePtr<BurgersFEM<RealT>>(nx,nl,cH1,cL2); in main()
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| H A D | example_06.cpp | 114 RealT cH1 = 1.0; // Scale for derivative term in H1 norm. in main() local
117 = ROL::makePtr<BurgersFEM<RealT>>(nx,nl,cH1,cL2); in main()
|
| H A D | example_08.cpp | 110 RealT cH1 = 1.0; // Scale for derivative term in H1 norm. in main() local
113 = ROL::makePtr<BurgersFEM<RealT>>(nx,nl,cH1,cL2); in main()
|
| /dports/math/scilab-toolbox-swt/swt/macros/ |
| H A D | wthrmngr.sci | 157 cH1 = wpcoef(varargin(2),[1,1]);
160 sigma = wnoisest([cH1(:)',cV1(:)',cD1(:)']);
356 cH1 = wpcoef(wpt,[1,1]);
359 sigma = wnoisest([cH1(:)',cV1(:)',cD1(:)']);
|