covalent molecule renderer by projective spherical angles
Run
Tick Action: "S" Subscript, "V" , BaselineSV
every
Min Step Time: 100100
ms
initial approximation of layout
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46
potential-directed renderer
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49
Expression 50: "K" Subscript, "R" , Baseline equals Start sum from "j" equals 1 to "N" , end sum, Start sum from "k" equals 1 to "N" , end sum, left brace, "M" left bracket, "j" , right bracket . "y" equals "k" : left brace, "k" greater than "j" : left brace, abs left parenthesis, distance left parenthesis, "P" Subscript, "S" , Baseline left parenthesis, "A" Subscript, "B" , Baseline , "j" , right parenthesis , "P" Subscript, "S" , Baseline left parenthesis, "A" Subscript, "B" , Baseline , "k" , right parenthesis , right parenthesis minus 1 , right parenthesis greater than 0.1 : 1 , 0 , right brace , 0 , right brace , 0 , right braceKR=N∑j=1N∑k=1Mj.y=k:k>j:absdistancePSAB,j,PSAB,k−1>0.1:1,0,0,0
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Expression 51: "V" left parenthesis, "a" , right parenthesis equals Start sum from "f" equals 1 to "N" , end sum, Start sum from "g" equals 1 to "N" , end sum, left brace, "f" equals "g" : 0 , left brace, "M" left bracket, "f" , right bracket . "y" equals "g" : 1 , 0 , right brace times left brace, "g" greater than "f" : 1 , 0 , right brace equals 1 : 10 Superscript, left parenthesis, 4 minus "K" Subscript, "R" , Baseline , right parenthesis , Baseline abs left parenthesis, distance left parenthesis, "P" Subscript, "S" , Baseline left parenthesis, "a" , "f" , right parenthesis , "P" Subscript, "S" , Baseline left parenthesis, "a" , "g" , right parenthesis , right parenthesis minus 1 , right parenthesis , left brace, "K" Subscript, "R" , Baseline equals 0 : StartFraction, left parenthesis, "M" left bracket, "f" , right bracket . "x" plus 1 , right parenthesis left parenthesis, "M" left bracket, "g" , right bracket . "x" plus 1 , right parenthesis Over distance left parenthesis, "P" Subscript, "S" , Baseline left parenthesis, "a" , "f" , right parenthesis , "P" Subscript, "S" , Baseline left parenthesis, "a" , "g" , right parenthesis , right parenthesis squared , EndFraction , 0 , right brace , right braceVa=N∑f=1N∑g=1f=g:0,Mf.y=g:1,0·g>f:1,0=1:104−KRabsdistancePSa,f,PSa,g−1,KR=0:Mf.x+1Mg.x+1distancePSa,f,PSa,g2,0
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Expression 52: "h" equals 0.0 0 0 1h=0.0001
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Expression 53: "V" Subscript, "P" "x" , Baseline left parenthesis, "a" , right parenthesis equals left bracket, StartFraction, "V" left parenthesis, "a" plus left brace, "M" left bracket, "b" , right bracket . "x" equals 1 : StartNestedFraction, "r" Subscript, "H" , Baseline NestedOver "r" Subscript, "a" , Baseline , EndNestedFraction , 1 , right brace times left bracket, left brace, "b" equals "c" : left parenthesis, "h" , 0 , right parenthesis , left parenthesis, 0 , 0 , right parenthesis , right brace for "c" equals left bracket, 1... "N" , right bracket , right bracket , right parenthesis minus "V" left parenthesis, "a" , right parenthesis Over "h" , EndFraction for "b" equals left bracket, 1... "N" , right bracket , right bracketVPxa=Va+Mb.x=1:rHra,1·b=c:h,0,0,0forc=1...N−Vahforb=1...N
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Expression 54: "V" Subscript, "P" "y" , Baseline left parenthesis, "a" , right parenthesis equals left bracket, StartFraction, "V" left parenthesis, "a" plus left brace, "M" left bracket, "b" , right bracket . "x" equals 1 : StartNestedFraction, "r" Subscript, "H" , Baseline NestedOver "r" Subscript, "a" , Baseline , EndNestedFraction , 1 , right brace times left bracket, left brace, "b" equals "c" : left parenthesis, 0 , "h" , right parenthesis , left parenthesis, 0 , 0 , right parenthesis , right brace for "c" equals left bracket, 1... "N" , right bracket , right bracket , right parenthesis minus "V" left parenthesis, "a" , right parenthesis Over "h" , EndFraction for "b" equals left bracket, 1... "N" , right bracket , right bracketVPya=Va+Mb.x=1:rHra,1·b=c:0,h,0,0forc=1...N−Vahforb=1...N
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Expression 55: "V" Subscript, "P" , Baseline left parenthesis, "a" , right parenthesis equals left parenthesis, "V" Subscript, "P" "x" , Baseline left parenthesis, "a" , right parenthesis , "V" Subscript, "P" "y" , Baseline left parenthesis, "a" , right parenthesis , right parenthesisVPa=VPxa,VPya
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Expression 56: "S" Subscript, "V" , Baseline equals left brace, "K" equals 1 : left brace, "M" left bracket, "K" Subscript, "H" "L" , Baseline , right bracket . "x" less than or equal to 1 : left parenthesis, "K" to 2 , "S" Subscript, "I" , Baseline , right parenthesis , "B" Subscript, "H" "L" , Baseline , right brace , "K" less than or equal to "N" : left parenthesis, "S" Subscript, "M" , Baseline , "K" to "K" plus 1 , right parenthesis , left parenthesis, "A" Subscript, "B" , Baseline to "A" Subscript, "B" , Baseline minus "r" Subscript, "a" , Baseline "V" Subscript, "P" , Baseline left parenthesis, "A" Subscript, "B" , Baseline , right parenthesis , right parenthesis , right braceSV=K=1:MKHL.x≤1:K→2,SI,BHL,K≤N:SM,K→K+1,AB→AB−raVPAB
