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Commit 3e9e72cb authored by Marco Biasini's avatar Marco Biasini
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improve writing of TER records 

fixes BZDNG-284
parent 5f06515e
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modules/io/src/mol/pdb_writer.cc
+ 1
− 0
View file @ 3e9e72cb
...@@ -237,6 +237,7 @@ public: ...@@ -237,6 +237,7 @@ public:
if (peptide_) { if (peptide_) {
this->WriteTer(prev_); this->WriteTer(prev_);
} }
peptide_=false;
} }
return true; return true;
} }
......
modules/io/tests/testfiles/pdb/ter2.pdb
+ 22
− 23
View file @ 3e9e72cb
...@@ -15,27 +15,26 @@ ATOM 14 C ALA B 1 11.751 44.590 37.349 1.00 35.09 C ...@@ -15,27 +15,26 @@ ATOM 14 C ALA B 1 11.751 44.590 37.349 1.00 35.09 C
ATOM 15 O ALA B 1 12.633 44.881 38.156 1.00 39.85 O ATOM 15 O ALA B 1 12.633 44.881 38.156 1.00 39.85 O
ATOM 16 CB ALA B 1 12.616 42.890 35.717 1.00 36.61 C ATOM 16 CB ALA B 1 12.616 42.890 35.717 1.00 36.61 C
TER 17 ALA B 1 TER 17 ALA B 1
TER 18 ALA B 1 HETATM 18 S SO4 z 1 25.896 25.925 48.976 0.60 29.86 S
HETATM 19 S SO4 z 1 25.896 25.925 48.976 0.60 29.86 S HETATM 19 O1 SO4 z 1 25.480 27.268 48.589 0.60 30.25 O
HETATM 20 O1 SO4 z 1 25.480 27.268 48.589 0.60 30.25 O HETATM 20 O2 SO4 z 1 25.611 24.961 47.915 0.60 34.83 O
HETATM 21 O2 SO4 z 1 25.611 24.961 47.915 0.60 34.83 O HETATM 21 O3 SO4 z 1 27.332 25.943 49.244 0.60 34.94 O
HETATM 22 O3 SO4 z 1 27.332 25.943 49.244 0.60 34.94 O HETATM 22 O4 SO4 z 1 25.183 25.525 50.189 0.60 32.47 O
HETATM 23 O4 SO4 z 1 25.183 25.525 50.189 0.60 32.47 O HETATM 23 ZN ZN z 2 23.332 26.722 48.256 0.66 22.52 ZN
HETATM 24 ZN ZN z 2 23.332 26.722 48.256 0.66 22.52 ZN HETATM 24 ZN ZN z 3 4.294 31.320 20.337 0.28 33.21 ZN
HETATM 25 ZN ZN z 3 4.294 31.320 20.337 0.28 33.21 ZN HETATM 25 S SO4 z 4 0.081 30.633 21.315 0.63 40.84 S
HETATM 26 S SO4 z 4 0.081 30.633 21.315 0.63 40.84 S HETATM 26 O1 SO4 z 4 -1.116 31.446 21.507 0.63 45.94 O
HETATM 27 O1 SO4 z 4 -1.116 31.446 21.507 0.63 45.94 O HETATM 27 O2 SO4 z 4 1.268 31.440 21.578 0.63 33.61 O
HETATM 28 O2 SO4 z 4 1.268 31.440 21.578 0.63 33.61 O HETATM 28 O3 SO4 z 4 0.032 29.503 22.239 0.63 29.10 O
HETATM 29 O3 SO4 z 4 0.032 29.503 22.239 0.63 29.10 O HETATM 29 O4 SO4 z 4 0.115 30.163 19.934 0.63 40.96 O
HETATM 30 O4 SO4 z 4 0.115 30.163 19.934 0.63 40.96 O CONECT 18 19 20 21 22
CONECT 19 20 21 22 23 CONECT 19 18
CONECT 20 19 CONECT 20 18
CONECT 21 19 CONECT 21 18
CONECT 22 19 CONECT 22 18
CONECT 23 19 CONECT 25 26 27 28 29
CONECT 26 27 28 29 30 CONECT 26 25
CONECT 27 26 CONECT 27 25
CONECT 28 26 CONECT 28 25
CONECT 29 26 CONECT 29 25
CONECT 30 26
END END
\ No newline at end of file
modules/io/tests/testfiles/pdb/ter4.pdb
+ 23
− 25
View file @ 3e9e72cb
ATOM 1 CB ARG A 5 54.221 28.817 46.886 1.00 80.23 C ATOM 1 CB ARG A 5 54.221 28.817 46.886 1.00 80.23 C
ATOM 2 CG ARG A 5 54.014 28.661 48.384 1.00 79.76 C ATOM 2 CG ARG A 5 54.014 28.661 48.384 1.00 79.76 C
ATOM 3 CD ARG A 5 53.901 29.993 49.091 1.00 79.93 C ATOM 3 CD ARG A 5 53.901 29.993 49.091 1.00 79.93 C
ATOM 4 NE ARG A 5 55.153 30.743 49.053 1.00 79.60 N ATOM 4 NE ARG A 5 55.153 30.743 49.053 1.00 79.60 N
ATOM 5 CZ ARG A 5 55.375 31.851 49.753 1.00 79.44 C ATOM 5 CZ ARG A 5 55.375 31.851 49.753 1.00 79.44 C
ATOM 6 NH1 ARG A 5 54.425 32.333 50.545 1.00 79.21 N ATOM 6 NH1 ARG A 5 54.425 32.333 50.545 1.00 79.21 N
ATOM 7 NH2 ARG A 5 56.543 32.475 49.661 1.00 79.57 N ATOM 7 NH2 ARG A 5 56.543 32.475 49.661 1.00 79.57 N
ATOM 8 C ARG A 5 54.203 27.642 44.665 1.00 80.18 C ATOM 8 C ARG A 5 54.203 27.642 44.665 1.00 80.18 C
ATOM 9 O ARG A 5 54.697 26.854 43.860 1.00 80.24 O ATOM 9 O ARG A 5 54.697 26.854 43.860 1.00 80.24 O
ATOM 10 N ARG A 5 55.792 26.946 46.486 1.00 80.39 N ATOM 10 N ARG A 5 55.792 26.946 46.486 1.00 80.39 N
ATOM 11 CA ARG A 5 54.437 27.479 46.167 1.00 80.33 C ATOM 11 CA ARG A 5 54.437 27.479 46.167 1.00 80.33 C
ATOM 12 N SER A 6 53.441 28.666 44.297 1.00 80.44 N ATOM 12 N SER A 6 53.441 28.666 44.297 1.00 80.44 N
ATOM 13 CA SER A 6 53.129 28.922 42.897 1.00 80.22 C ATOM 13 CA SER A 6 53.129 28.922 42.897 1.00 80.22 C
ATOM 14 CB SER A 6 52.450 30.285 42.745 1.00 79.46 C ATOM 14 CB SER A 6 52.450 30.285 42.745 1.00 79.46 C
ATOM 15 OG SER A 6 52.075 30.513 41.398 1.00 79.08 O ATOM 15 OG SER A 6 52.075 30.513 41.398 1.00 79.08 O
ATOM 16 C SER A 6 54.371 28.872 42.015 1.00 80.20 C ATOM 16 C SER A 6 54.371 28.872 42.015 1.00 80.20 C
ATOM 17 O SER A 6 54.274 28.620 40.812 1.00 80.66 O ATOM 17 O SER A 6 54.274 28.620 40.812 1.00 80.66 O
TER 18 SER A 6 TER 18 SER A 6
ATOM 1680 C44 MC3 B 264 39.239 27.459 24.810 1.00 79.54 C ATOM 19 C44 MC3 B 264 39.239 27.459 24.810 1.00 79.54 C
ATOM 1681 C43 MC3 B 264 38.743 26.476 23.747 1.00 80.47 C ATOM 20 C43 MC3 B 264 38.743 26.476 23.747 1.00 80.47 C
TER 1682 MC3 B 264 ATOM 21 C44 MC3 C 265 62.635 29.009 23.846 1.00 81.10 C
ATOM 1726 C44 MC3 C 265 62.635 29.009 23.846 1.00 81.10 C ATOM 22 C43 MC3 C 265 63.065 29.658 22.529 1.00 79.41 C
ATOM 1727 C43 MC3 C 265 63.065 29.658 22.529 1.00 79.41 C ATOM 23 C42 MC3 C 265 61.857 29.941 21.636 1.00 79.32 C
ATOM 1728 C42 MC3 C 265 61.857 29.941 21.636 1.00 79.32 C END
TER 1729 MC3 C 265 \ No newline at end of file
END
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