From 94bab33778a736eee6952543d3718b74ae25f860 Mon Sep 17 00:00:00 2001 From: Bernd Doser Date: Tue, 1 Sep 2020 11:39:24 +0200 Subject: [PATCH] fix fda_graph test reference files --- .../data/glycine_trimer/FDAGraphTest.ref6.pdb | 110 +++++++++++------- .../FDAGraphTest.ref6.pdb | 110 +++++++++++------- .../maxime_all_prot/FDAGraphTest.ref7.pdb | 44 +++---- .../FDAGraphTest.ref7.pdb | 44 +++---- 4 files changed, 176 insertions(+), 132 deletions(-) diff --git a/src/gromacs/gmxana/fda/tests/data/glycine_trimer/FDAGraphTest.ref6.pdb b/src/gromacs/gmxana/fda/tests/data/glycine_trimer/FDAGraphTest.ref6.pdb index bc5e65bcbc..6bfbab6ce0 100644 --- a/src/gromacs/gmxana/fda/tests/data/glycine_trimer/FDAGraphTest.ref6.pdb +++ b/src/gromacs/gmxana/fda/tests/data/glycine_trimer/FDAGraphTest.ref6.pdb @@ -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 diff --git a/src/gromacs/gmxana/fda/tests/data/glycine_trimer_binary/FDAGraphTest.ref6.pdb b/src/gromacs/gmxana/fda/tests/data/glycine_trimer_binary/FDAGraphTest.ref6.pdb index bc5e65bcbc..6bfbab6ce0 100644 --- a/src/gromacs/gmxana/fda/tests/data/glycine_trimer_binary/FDAGraphTest.ref6.pdb +++ b/src/gromacs/gmxana/fda/tests/data/glycine_trimer_binary/FDAGraphTest.ref6.pdb @@ -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 diff --git a/src/gromacs/gmxana/fda/tests/data/maxime_all_prot/FDAGraphTest.ref7.pdb b/src/gromacs/gmxana/fda/tests/data/maxime_all_prot/FDAGraphTest.ref7.pdb index 4a9fc2a641..9094f3476d 100644 --- a/src/gromacs/gmxana/fda/tests/data/maxime_all_prot/FDAGraphTest.ref7.pdb +++ b/src/gromacs/gmxana/fda/tests/data/maxime_all_prot/FDAGraphTest.ref7.pdb @@ -1,25 +1,25 @@ -ATOM 1 65 3.667 4.360 5.575 1.00159.11 AA -ATOM 2 64 4.021 4.469 5.484 1.00159.11 AA -ATOM 3 65 3.667 4.360 5.575 1.00202.50 AA -ATOM 4 66 3.639 4.067 5.335 1.00202.50 AA -ATOM 5 64 4.021 4.469 5.484 1.00133.88 AA -ATOM 6 75 4.357 3.949 5.142 1.00133.88 AA -ATOM 7 66 3.639 4.067 5.335 1.00107.81 AA -ATOM 8 68 3.636 3.891 5.857 1.00107.81 AA -ATOM 9 66 3.639 4.067 5.335 1.00117.67 AA -ATOM 10 76 4.177 3.960 4.807 1.00117.67 AA -ATOM 11 66 3.639 4.067 5.335 1.00131.27 AA -ATOM 12 317 3.232 4.082 4.629 1.00131.27 AA -ATOM 13 68 3.636 3.891 5.857 1.00139.11 AA -ATOM 14 67 3.841 3.818 5.542 1.00139.11 AA -ATOM 15 75 4.357 3.949 5.142 1.00171.06 AA -ATOM 16 24 4.935 4.296 5.015 1.00171.06 AA -ATOM 17 75 4.357 3.949 5.142 1.00175.91 AA -ATOM 18 27 4.860 3.800 5.332 1.00175.91 AA -ATOM 19 75 4.357 3.949 5.142 1.00169.62 AA -ATOM 20 74 4.397 3.582 5.229 1.00169.62 AA -ATOM 21 24 4.935 4.296 5.015 1.00119.40 AA -ATOM 22 25 4.730 4.039 4.827 1.00119.40 AA +ATOM 1 65 36.666 43.600 55.748 1.00159.11 AA +ATOM 2 64 40.208 44.689 54.841 1.00159.11 AA +ATOM 3 65 36.666 43.600 55.748 1.00202.50 AA +ATOM 4 66 36.395 40.667 53.354 1.00202.50 AA +ATOM 5 64 40.208 44.689 54.841 1.00133.88 AA +ATOM 6 75 43.574 39.487 51.417 1.00133.88 AA +ATOM 7 66 36.395 40.667 53.354 1.00107.81 AA +ATOM 8 68 36.357 38.906 58.566 1.00107.81 AA +ATOM 9 66 36.395 40.667 53.354 1.00117.67 AA +ATOM 10 76 41.770 39.602 48.067 1.00117.67 AA +ATOM 11 66 36.395 40.667 53.354 1.00131.27 AA +ATOM 12 317 32.323 40.816 46.295 1.00131.27 AA +ATOM 13 68 36.357 38.906 58.566 1.00139.11 AA +ATOM 14 67 38.412 38.179 55.420 1.00139.11 AA +ATOM 15 75 43.574 39.487 51.417 1.00171.06 AA +ATOM 16 24 49.350 42.958 50.147 1.00171.06 AA +ATOM 17 75 43.574 39.487 51.417 1.00175.91 AA +ATOM 18 27 48.599 38.004 53.325 1.00175.91 AA +ATOM 19 75 43.574 39.487 51.417 1.00169.62 AA +ATOM 20 74 43.966 35.823 52.289 1.00169.62 AA +ATOM 21 24 49.350 42.958 50.147 1.00119.40 AA +ATOM 22 25 47.304 40.389 48.270 1.00119.40 AA CONECT 1 2 CONECT 3 4 CONECT 5 6 diff --git a/src/gromacs/gmxana/fda/tests/data/maxime_all_prot_binary/FDAGraphTest.ref7.pdb b/src/gromacs/gmxana/fda/tests/data/maxime_all_prot_binary/FDAGraphTest.ref7.pdb index 4a9fc2a641..9094f3476d 100644 --- a/src/gromacs/gmxana/fda/tests/data/maxime_all_prot_binary/FDAGraphTest.ref7.pdb +++ b/src/gromacs/gmxana/fda/tests/data/maxime_all_prot_binary/FDAGraphTest.ref7.pdb @@ -1,25 +1,25 @@ -ATOM 1 65 3.667 4.360 5.575 1.00159.11 AA -ATOM 2 64 4.021 4.469 5.484 1.00159.11 AA -ATOM 3 65 3.667 4.360 5.575 1.00202.50 AA -ATOM 4 66 3.639 4.067 5.335 1.00202.50 AA -ATOM 5 64 4.021 4.469 5.484 1.00133.88 AA -ATOM 6 75 4.357 3.949 5.142 1.00133.88 AA -ATOM 7 66 3.639 4.067 5.335 1.00107.81 AA -ATOM 8 68 3.636 3.891 5.857 1.00107.81 AA -ATOM 9 66 3.639 4.067 5.335 1.00117.67 AA -ATOM 10 76 4.177 3.960 4.807 1.00117.67 AA -ATOM 11 66 3.639 4.067 5.335 1.00131.27 AA -ATOM 12 317 3.232 4.082 4.629 1.00131.27 AA -ATOM 13 68 3.636 3.891 5.857 1.00139.11 AA -ATOM 14 67 3.841 3.818 5.542 1.00139.11 AA -ATOM 15 75 4.357 3.949 5.142 1.00171.06 AA -ATOM 16 24 4.935 4.296 5.015 1.00171.06 AA -ATOM 17 75 4.357 3.949 5.142 1.00175.91 AA -ATOM 18 27 4.860 3.800 5.332 1.00175.91 AA -ATOM 19 75 4.357 3.949 5.142 1.00169.62 AA -ATOM 20 74 4.397 3.582 5.229 1.00169.62 AA -ATOM 21 24 4.935 4.296 5.015 1.00119.40 AA -ATOM 22 25 4.730 4.039 4.827 1.00119.40 AA +ATOM 1 65 36.666 43.600 55.748 1.00159.11 AA +ATOM 2 64 40.208 44.689 54.841 1.00159.11 AA +ATOM 3 65 36.666 43.600 55.748 1.00202.50 AA +ATOM 4 66 36.395 40.667 53.354 1.00202.50 AA +ATOM 5 64 40.208 44.689 54.841 1.00133.88 AA +ATOM 6 75 43.574 39.487 51.417 1.00133.88 AA +ATOM 7 66 36.395 40.667 53.354 1.00107.81 AA +ATOM 8 68 36.357 38.906 58.566 1.00107.81 AA +ATOM 9 66 36.395 40.667 53.354 1.00117.67 AA +ATOM 10 76 41.770 39.602 48.067 1.00117.67 AA +ATOM 11 66 36.395 40.667 53.354 1.00131.27 AA +ATOM 12 317 32.323 40.816 46.295 1.00131.27 AA +ATOM 13 68 36.357 38.906 58.566 1.00139.11 AA +ATOM 14 67 38.412 38.179 55.420 1.00139.11 AA +ATOM 15 75 43.574 39.487 51.417 1.00171.06 AA +ATOM 16 24 49.350 42.958 50.147 1.00171.06 AA +ATOM 17 75 43.574 39.487 51.417 1.00175.91 AA +ATOM 18 27 48.599 38.004 53.325 1.00175.91 AA +ATOM 19 75 43.574 39.487 51.417 1.00169.62 AA +ATOM 20 74 43.966 35.823 52.289 1.00169.62 AA +ATOM 21 24 49.350 42.958 50.147 1.00119.40 AA +ATOM 22 25 47.304 40.389 48.270 1.00119.40 AA CONECT 1 2 CONECT 3 4 CONECT 5 6