Home > FR3DSource > zStandardBase.m

zStandardBase

PURPOSE ^

zStandardBase returns QM optimized base geometries

SYNOPSIS ^

function [A, X, Y, Z] = zStandardBase(Base)

DESCRIPTION ^

 zStandardBase returns QM optimized base geometries

CROSS-REFERENCE INFORMATION ^

This function calls: This function is called by:

SOURCE CODE ^

0001 % zStandardBase returns QM optimized base geometries
0002 
0003 function [A, X, Y, Z] = zStandardBase(Base)
0004 
0005 P = [];
0006 
0007 switch Base
0008 case 'A'
0009   A{1}  = 'N9';  P = [P; [ -2.150224    0.126891    0.000000]];
0010   A{2}  = 'C4';  P = [P; [ -0.924859   -0.501213    0.000000]];
0011   A{3}  = 'N3';  P = [P; [ -0.658718   -1.815294    0.000000]];
0012   A{4}  = 'N1';  P = [P; [  1.670931   -1.131398    0.000000]];
0013   A{5}  = 'C6';  P = [P; [  1.360416    0.171881    0.000000]];
0014   A{6}  = 'N6';  P = [P; [  2.355297    1.088060    0.000000]];
0015   A{7}  = 'C8';  P = [P; [ -1.906564    1.477225    0.000000]];
0016   A{8}  = 'C5';  P = [P; [  0.000000    0.549452    0.000000]];
0017   A{9}  = 'C2';  P = [P; [  0.661274   -2.029533    0.000000]];
0018   A{10} = 'N7';  P = [P; [ -0.617269    1.782995    0.000000]];
0019   A{11} = 'H2';  P = [P; [  0.973364   -3.070824    0.000000]];
0020   A{12} = 'H8';  P = [P; [ -2.711953    2.199653    0.000000]];
0021   A{13} = 'H9';  P = [P; [ -3.048083   -0.334168    0.000000]];
0022   A{14} = '1H6'; P = [P; [  3.309197    0.770943    0.000000]];
0023   A{15} = '2H6'; P = [P; [  2.135761    2.068742    0.000000]];
0024 case 'C'
0025   A{1}  = 'N1';  P = [P; [ -1.201400   -0.988797    0.000000]];
0026   A{2}  = 'C2';  P = [P; [ -1.228703    0.432731    0.000000]];
0027   A{3}  = 'O2';  P = [P; [ -2.305800    0.997479    0.000000]];
0028   A{4}  = 'N3';  P = [P; [  0.000000    1.058136    0.000000]];
0029   A{5}  = 'C4';  P = [P; [  1.103523    0.340863    0.000000]];
0030   A{6}  = 'N4';  P = [P; [  2.277717    1.023318    0.000000]];
0031   A{7}  = 'C6';  P = [P; [ -0.063948   -1.726544    0.000000]];
0032   A{8}  = 'C5';  P = [P; [  1.143491   -1.100074    0.000000]];
0033   A{9}  = 'H1';  P = [P; [ -2.109196   -1.432113    0.000000]];
0034   A{10} = 'H6';  P = [P; [ -0.176374   -2.806043    0.000000]];
0035   A{11} = 'H5';  P = [P; [  2.070986   -1.657412    0.000000]];
0036   A{12} = '1H4'; P = [P; [  3.165717    0.556293    0.000000]];
0037   A{13} = '2H4'; P = [P; [  2.234862    2.028988    0.000000]];
0038 case 'G'
0039   A{1}  = 'N9';  P = [P; [  2.172210    0.729189    0.000000]];
0040   A{2}  = 'C4';  P = [P; [  1.001237    0.019938    0.000000]];
0041   A{3}  = 'N3';  P = [P; [  0.900356   -1.338904    0.000000]];
0042   A{4}  = 'N1';  P = [P; [ -1.421194   -0.866938    0.000000]];
0043   A{5}  = 'C6';  P = [P; [ -1.379129    0.565543    0.000000]];
0044   A{6}  = 'O6';  P = [P; [ -2.414453    1.201631    0.000000]];
0045   A{7}  = 'C8';  P = [P; [  1.834646    2.063338    0.000000]];
0046   A{8}  = 'C5';  P = [P; [  0.000000    0.992618    0.000000]];
0047   A{9}  = 'C2';  P = [P; [ -0.351059   -1.727424    0.000000]];
0048   A{10} = 'N7';  P = [P; [  0.527998    2.264153    0.000000]];
0049   A{11} = 'N2';  P = [P; [ -0.636748   -3.060725    0.000000]];
0050   A{12} = 'H1';  P = [P; [ -2.363856   -1.237500    0.000000]];
0051   A{13} = 'H8';  P = [P; [  2.585708    2.841187    0.000000]];
0052   A{14} = 'H9';  P = [P; [  3.097888    0.326363    0.000000]];
0053   A{15} = '1H2'; P = [P; [  0.138301   -3.699602    0.000000]];
0054   A{16} = '2H2'; P = [P; [ -1.574938   -3.414999    0.000000]];
0055 case 'U'
0056   A{1}  = 'N1';  P = [P; [ -1.140881   -1.025641    0.000000]];
0057   A{2}  = 'C2';  P = [P; [ -1.240681    0.362011    0.000000]];
0058   A{3}  = 'O2';  P = [P; [ -2.300579    0.952478    0.000000]];
0059   A{4}  = 'N3';  P = [P; [  0.000000    0.980206    0.000000]];
0060   A{5}  = 'C4';  P = [P; [  1.282012    0.395645    0.000000]];
0061   A{6}  = 'O4';  P = [P; [  2.282917    1.088566    0.000000]];
0062   A{7}  = 'C6';  P = [P; [  0.052878   -1.708082    0.000000]];
0063   A{8}  = 'C5';  P = [P; [  1.243058   -1.064709    0.000000]];
0064   A{9}  = 'H5';  P = [P; [  2.179366   -1.605340    0.000000]];
0065   A{10} = 'H1';  P = [P; [ -2.021852   -1.517438    0.000000]];
0066   A{11} = 'H3';  P = [P; [ -0.025642    1.993008    0.000000]];
0067   A{12} = 'H6';  P = [P; [ -0.028009   -2.789726    0.000000]];
0068 end
0069 
0070 A = A';
0071 X = P(:,1);
0072 Y = P(:,2);
0073 Z = P(:,3);
0074

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