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fix fda_graph test reference files
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@BerndDoser
BerndDoser committed Sep 1, 2020
1 parent 458e0b9 commit 94bab33
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Showing 4 changed files with 176 additions and 132 deletions.
110 changes: 66 additions & 44 deletions src/gromacs/gmxana/fda/tests/data/glycine_trimer/FDAGraphTest.ref6.pdb
View file
Original file line number Diff line number Diff line change
@@ -1,87 +1,109 @@
ATOM 1 0 3.170 2.050 -0.600 1.001054.83 AA
ATOM 2 1 -2.180 3.980 0.150 1.001054.83 AA
ATOM 3 1 -2.180 3.980 0.150 1.002056.08 AA
ATOM 4 2 -0.520 -0.410 -0.110 1.002056.08 AA
ATOM 1 0 3.170 2.050 -0.600 1.00635.44 AA
ATOM 2 1 -2.180 3.980 0.150 1.00635.44 AA
ATOM 3 0 3.170 2.050 -0.600 1.00583.03 AA
ATOM 4 2 -0.520 -0.410 -0.110 1.00583.03 AA
ATOM 5 1 -2.180 3.980 0.150 1.001238.60 AA
ATOM 6 2 -0.520 -0.410 -0.110 1.001238.60 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.171 2.059 -0.603 1.001048.76 AA
ATOM 2 1 -2.181 3.976 0.153 1.001048.76 AA
ATOM 3 1 -2.181 3.976 0.153 1.002069.92 AA
ATOM 4 2 -0.522 -0.418 -0.107 1.002069.92 AA
ATOM 1 0 3.171 2.059 -0.603 1.00631.78 AA
ATOM 2 1 -2.181 3.976 0.153 1.00631.78 AA
ATOM 3 0 3.171 2.059 -0.603 1.00583.73 AA
ATOM 4 2 -0.522 -0.418 -0.107 1.00583.73 AA
ATOM 5 1 -2.181 3.976 0.153 1.001246.94 AA
ATOM 6 2 -0.522 -0.418 -0.107 1.001246.94 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.170 2.069 -0.604 1.001046.82 AA
ATOM 2 1 -2.181 3.971 0.158 1.001046.82 AA
ATOM 3 1 -2.181 3.971 0.158 1.002072.41 AA
ATOM 4 2 -0.522 -0.425 -0.102 1.002072.41 AA
ATOM 1 0 3.170 2.069 -0.604 1.00630.61 AA
ATOM 2 1 -2.181 3.971 0.158 1.00630.61 AA
ATOM 3 0 3.170 2.069 -0.604 1.00585.65 AA
ATOM 4 2 -0.522 -0.425 -0.102 1.00585.65 AA
ATOM 5 1 -2.181 3.971 0.158 1.001248.44 AA
ATOM 6 2 -0.522 -0.425 -0.102 1.001248.44 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.169 2.080 -0.603 1.001046.88 AA
ATOM 2 1 -2.181 3.966 0.163 1.001046.88 AA
ATOM 3 1 -2.181 3.966 0.163 1.002061.24 AA
ATOM 4 2 -0.523 -0.430 -0.097 1.002061.24 AA
ATOM 1 0 3.169 2.080 -0.603 1.00630.65 AA
ATOM 2 1 -2.181 3.966 0.163 1.00630.65 AA
ATOM 3 0 3.169 2.080 -0.603 1.00587.74 AA
ATOM 4 2 -0.523 -0.430 -0.097 1.00587.74 AA
ATOM 5 1 -2.181 3.966 0.163 1.001241.71 AA
ATOM 6 2 -0.523 -0.430 -0.097 1.001241.71 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.168 2.090 -0.601 1.001047.06 AA
ATOM 2 1 -2.180 3.962 0.167 1.001047.06 AA
ATOM 3 1 -2.180 3.962 0.167 1.002041.35 AA
ATOM 4 2 -0.523 -0.433 -0.094 1.002041.35 AA
ATOM 1 0 3.168 2.090 -0.601 1.00630.76 AA
ATOM 2 1 -2.180 3.962 0.167 1.00630.76 AA
ATOM 3 0 3.168 2.090 -0.601 1.00587.83 AA
ATOM 4 2 -0.523 -0.433 -0.094 1.00587.83 AA
ATOM 5 1 -2.180 3.962 0.167 1.001229.73 AA
ATOM 6 2 -0.523 -0.433 -0.094 1.001229.73 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.168 2.099 -0.599 1.001046.26 AA
ATOM 2 1 -2.179 3.959 0.170 1.001046.26 AA
ATOM 3 1 -2.179 3.959 0.170 1.002023.51 AA
ATOM 4 2 -0.525 -0.435 -0.092 1.002023.51 AA
ATOM 1 0 3.168 2.099 -0.599 1.00630.28 AA
ATOM 2 1 -2.179 3.959 0.170 1.00630.28 AA
ATOM 3 0 3.168 2.099 -0.599 1.00583.41 AA
ATOM 4 2 -0.525 -0.435 -0.092 1.00583.41 AA
ATOM 5 1 -2.179 3.959 0.170 1.001218.98 AA
ATOM 6 2 -0.525 -0.435 -0.092 1.001218.98 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.170 2.107 -0.598 1.001045.06 AA
ATOM 2 1 -2.177 3.958 0.171 1.001045.06 AA
ATOM 3 1 -2.177 3.958 0.171 1.002019.26 AA
ATOM 4 2 -0.528 -0.437 -0.093 1.002019.26 AA
ATOM 1 0 3.170 2.107 -0.598 1.00629.56 AA
ATOM 2 1 -2.177 3.958 0.171 1.00629.56 AA
ATOM 3 0 3.170 2.107 -0.598 1.00573.48 AA
ATOM 4 2 -0.528 -0.437 -0.093 1.00573.48 AA
ATOM 5 1 -2.177 3.958 0.171 1.001216.42 AA
ATOM 6 2 -0.528 -0.437 -0.093 1.001216.42 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.174 2.113 -0.598 1.001045.67 AA
ATOM 2 1 -2.175 3.959 0.171 1.001045.67 AA
ATOM 3 1 -2.175 3.959 0.171 1.002037.09 AA
ATOM 4 2 -0.533 -0.440 -0.096 1.002037.09 AA
ATOM 1 0 3.174 2.113 -0.598 1.00629.92 AA
ATOM 2 1 -2.175 3.959 0.171 1.00629.92 AA
ATOM 3 0 3.174 2.113 -0.598 1.00559.74 AA
ATOM 4 2 -0.533 -0.440 -0.096 1.00559.74 AA
ATOM 5 1 -2.175 3.959 0.171 1.001227.16 AA
ATOM 6 2 -0.533 -0.440 -0.096 1.001227.16 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.180 2.118 -0.598 1.001051.13 AA
ATOM 2 1 -2.171 3.961 0.172 1.001051.13 AA
ATOM 3 1 -2.171 3.961 0.172 1.002081.11 AA
ATOM 4 2 -0.538 -0.443 -0.099 1.002081.11 AA
ATOM 1 0 3.180 2.118 -0.598 1.00633.21 AA
ATOM 2 1 -2.171 3.961 0.172 1.00633.21 AA
ATOM 3 0 3.180 2.118 -0.598 1.00545.50 AA
ATOM 4 2 -0.538 -0.443 -0.099 1.00545.50 AA
ATOM 5 1 -2.171 3.961 0.172 1.001253.68 AA
ATOM 6 2 -0.538 -0.443 -0.099 1.001253.68 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.187 2.123 -0.596 1.001064.38 AA
ATOM 2 1 -2.167 3.962 0.173 1.001064.38 AA
ATOM 3 1 -2.167 3.962 0.173 1.002151.30 AA
ATOM 4 2 -0.544 -0.447 -0.102 1.002151.30 AA
ATOM 1 0 3.187 2.123 -0.596 1.00641.19 AA
ATOM 2 1 -2.167 3.962 0.173 1.00641.19 AA
ATOM 3 0 3.187 2.123 -0.596 1.00534.01 AA
ATOM 4 2 -0.544 -0.447 -0.102 1.00534.01 AA
ATOM 5 1 -2.167 3.962 0.173 1.001295.97 AA
ATOM 6 2 -0.544 -0.447 -0.102 1.001295.97 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.195 2.128 -0.593 1.001087.35 AA
ATOM 2 1 -2.162 3.962 0.177 1.001087.35 AA
ATOM 3 1 -2.162 3.962 0.177 1.002242.89 AA
ATOM 4 2 -0.550 -0.452 -0.102 1.002242.89 AA
ATOM 1 0 3.195 2.128 -0.593 1.00655.03 AA
ATOM 2 1 -2.162 3.962 0.177 1.00655.03 AA
ATOM 3 0 3.195 2.128 -0.593 1.00527.23 AA
ATOM 4 2 -0.550 -0.452 -0.102 1.00527.23 AA
ATOM 5 1 -2.162 3.962 0.177 1.001351.14 AA
ATOM 6 2 -0.550 -0.452 -0.102 1.001351.14 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
Expand Down
110 changes: 66 additions & 44 deletions src/gromacs/gmxana/fda/tests/data/glycine_trimer_binary/FDAGraphTest.ref6.pdb
View file
Original file line number Diff line number Diff line change
@@ -1,87 +1,109 @@
ATOM 1 0 3.170 2.050 -0.600 1.001054.83 AA
ATOM 2 1 -2.180 3.980 0.150 1.001054.83 AA
ATOM 3 1 -2.180 3.980 0.150 1.002056.08 AA
ATOM 4 2 -0.520 -0.410 -0.110 1.002056.08 AA
ATOM 1 0 3.170 2.050 -0.600 1.00635.44 AA
ATOM 2 1 -2.180 3.980 0.150 1.00635.44 AA
ATOM 3 0 3.170 2.050 -0.600 1.00583.03 AA
ATOM 4 2 -0.520 -0.410 -0.110 1.00583.03 AA
ATOM 5 1 -2.180 3.980 0.150 1.001238.60 AA
ATOM 6 2 -0.520 -0.410 -0.110 1.001238.60 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.171 2.059 -0.603 1.001048.76 AA
ATOM 2 1 -2.181 3.976 0.153 1.001048.76 AA
ATOM 3 1 -2.181 3.976 0.153 1.002069.92 AA
ATOM 4 2 -0.522 -0.418 -0.107 1.002069.92 AA
ATOM 1 0 3.171 2.059 -0.603 1.00631.78 AA
ATOM 2 1 -2.181 3.976 0.153 1.00631.78 AA
ATOM 3 0 3.171 2.059 -0.603 1.00583.73 AA
ATOM 4 2 -0.522 -0.418 -0.107 1.00583.73 AA
ATOM 5 1 -2.181 3.976 0.153 1.001246.94 AA
ATOM 6 2 -0.522 -0.418 -0.107 1.001246.94 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.170 2.069 -0.604 1.001046.82 AA
ATOM 2 1 -2.181 3.971 0.158 1.001046.82 AA
ATOM 3 1 -2.181 3.971 0.158 1.002072.41 AA
ATOM 4 2 -0.522 -0.425 -0.102 1.002072.41 AA
ATOM 1 0 3.170 2.069 -0.604 1.00630.61 AA
ATOM 2 1 -2.181 3.971 0.158 1.00630.61 AA
ATOM 3 0 3.170 2.069 -0.604 1.00585.65 AA
ATOM 4 2 -0.522 -0.425 -0.102 1.00585.65 AA
ATOM 5 1 -2.181 3.971 0.158 1.001248.44 AA
ATOM 6 2 -0.522 -0.425 -0.102 1.001248.44 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.169 2.080 -0.603 1.001046.88 AA
ATOM 2 1 -2.181 3.966 0.163 1.001046.88 AA
ATOM 3 1 -2.181 3.966 0.163 1.002061.24 AA
ATOM 4 2 -0.523 -0.430 -0.097 1.002061.24 AA
ATOM 1 0 3.169 2.080 -0.603 1.00630.65 AA
ATOM 2 1 -2.181 3.966 0.163 1.00630.65 AA
ATOM 3 0 3.169 2.080 -0.603 1.00587.74 AA
ATOM 4 2 -0.523 -0.430 -0.097 1.00587.74 AA
ATOM 5 1 -2.181 3.966 0.163 1.001241.71 AA
ATOM 6 2 -0.523 -0.430 -0.097 1.001241.71 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.168 2.090 -0.601 1.001047.06 AA
ATOM 2 1 -2.180 3.962 0.167 1.001047.06 AA
ATOM 3 1 -2.180 3.962 0.167 1.002041.35 AA
ATOM 4 2 -0.523 -0.433 -0.094 1.002041.35 AA
ATOM 1 0 3.168 2.090 -0.601 1.00630.76 AA
ATOM 2 1 -2.180 3.962 0.167 1.00630.76 AA
ATOM 3 0 3.168 2.090 -0.601 1.00587.83 AA
ATOM 4 2 -0.523 -0.433 -0.094 1.00587.83 AA
ATOM 5 1 -2.180 3.962 0.167 1.001229.73 AA
ATOM 6 2 -0.523 -0.433 -0.094 1.001229.73 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.168 2.099 -0.599 1.001046.26 AA
ATOM 2 1 -2.179 3.959 0.170 1.001046.26 AA
ATOM 3 1 -2.179 3.959 0.170 1.002023.51 AA
ATOM 4 2 -0.525 -0.435 -0.092 1.002023.51 AA
ATOM 1 0 3.168 2.099 -0.599 1.00630.28 AA
ATOM 2 1 -2.179 3.959 0.170 1.00630.28 AA
ATOM 3 0 3.168 2.099 -0.599 1.00583.41 AA
ATOM 4 2 -0.525 -0.435 -0.092 1.00583.41 AA
ATOM 5 1 -2.179 3.959 0.170 1.001218.98 AA
ATOM 6 2 -0.525 -0.435 -0.092 1.001218.98 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.170 2.107 -0.598 1.001045.06 AA
ATOM 2 1 -2.177 3.958 0.171 1.001045.06 AA
ATOM 3 1 -2.177 3.958 0.171 1.002019.26 AA
ATOM 4 2 -0.528 -0.437 -0.093 1.002019.26 AA
ATOM 1 0 3.170 2.107 -0.598 1.00629.56 AA
ATOM 2 1 -2.177 3.958 0.171 1.00629.56 AA
ATOM 3 0 3.170 2.107 -0.598 1.00573.48 AA
ATOM 4 2 -0.528 -0.437 -0.093 1.00573.48 AA
ATOM 5 1 -2.177 3.958 0.171 1.001216.42 AA
ATOM 6 2 -0.528 -0.437 -0.093 1.001216.42 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.174 2.113 -0.598 1.001045.67 AA
ATOM 2 1 -2.175 3.959 0.171 1.001045.67 AA
ATOM 3 1 -2.175 3.959 0.171 1.002037.09 AA
ATOM 4 2 -0.533 -0.440 -0.096 1.002037.09 AA
ATOM 1 0 3.174 2.113 -0.598 1.00629.92 AA
ATOM 2 1 -2.175 3.959 0.171 1.00629.92 AA
ATOM 3 0 3.174 2.113 -0.598 1.00559.74 AA
ATOM 4 2 -0.533 -0.440 -0.096 1.00559.74 AA
ATOM 5 1 -2.175 3.959 0.171 1.001227.16 AA
ATOM 6 2 -0.533 -0.440 -0.096 1.001227.16 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.180 2.118 -0.598 1.001051.13 AA
ATOM 2 1 -2.171 3.961 0.172 1.001051.13 AA
ATOM 3 1 -2.171 3.961 0.172 1.002081.11 AA
ATOM 4 2 -0.538 -0.443 -0.099 1.002081.11 AA
ATOM 1 0 3.180 2.118 -0.598 1.00633.21 AA
ATOM 2 1 -2.171 3.961 0.172 1.00633.21 AA
ATOM 3 0 3.180 2.118 -0.598 1.00545.50 AA
ATOM 4 2 -0.538 -0.443 -0.099 1.00545.50 AA
ATOM 5 1 -2.171 3.961 0.172 1.001253.68 AA
ATOM 6 2 -0.538 -0.443 -0.099 1.001253.68 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.187 2.123 -0.596 1.001064.38 AA
ATOM 2 1 -2.167 3.962 0.173 1.001064.38 AA
ATOM 3 1 -2.167 3.962 0.173 1.002151.30 AA
ATOM 4 2 -0.544 -0.447 -0.102 1.002151.30 AA
ATOM 1 0 3.187 2.123 -0.596 1.00641.19 AA
ATOM 2 1 -2.167 3.962 0.173 1.00641.19 AA
ATOM 3 0 3.187 2.123 -0.596 1.00534.01 AA
ATOM 4 2 -0.544 -0.447 -0.102 1.00534.01 AA
ATOM 5 1 -2.167 3.962 0.173 1.001295.97 AA
ATOM 6 2 -0.544 -0.447 -0.102 1.001295.97 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
ENDMDL
ATOM 1 0 3.195 2.128 -0.593 1.001087.35 AA
ATOM 2 1 -2.162 3.962 0.177 1.001087.35 AA
ATOM 3 1 -2.162 3.962 0.177 1.002242.89 AA
ATOM 4 2 -0.550 -0.452 -0.102 1.002242.89 AA
ATOM 1 0 3.195 2.128 -0.593 1.00655.03 AA
ATOM 2 1 -2.162 3.962 0.177 1.00655.03 AA
ATOM 3 0 3.195 2.128 -0.593 1.00527.23 AA
ATOM 4 2 -0.550 -0.452 -0.102 1.00527.23 AA
ATOM 5 1 -2.162 3.962 0.177 1.001351.14 AA
ATOM 6 2 -0.550 -0.452 -0.102 1.001351.14 AA
CONECT 1 2
CONECT 3 4
CONECT 5 6
Expand Down
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