diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc index 249aacbb498de199d6f73758f13be1601f351f41..2b4379ae33c60476b043bb5df40cd927e3a6acbe 100644 --- a/modules/io/src/mol/pdb_writer.cc +++ b/modules/io/src/mol/pdb_writer.cc @@ -237,6 +237,7 @@ public: if (peptide_) { this->WriteTer(prev_); } + peptide_=false; } return true; } diff --git a/modules/io/tests/testfiles/pdb/ter2.pdb b/modules/io/tests/testfiles/pdb/ter2.pdb index 8b460b70eb2e9cb6aab59d21e87dfd8c5801585d..1a2bcbeee9c9c6af8fea1be9fe68b4aff24d2d85 100644 --- a/modules/io/tests/testfiles/pdb/ter2.pdb +++ b/modules/io/tests/testfiles/pdb/ter2.pdb @@ -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 16 CB ALA B 1 12.616 42.890 35.717 1.00 36.61 C TER 17 ALA B 1 -TER 18 ALA B 1 -HETATM 19 S SO4 z 1 25.896 25.925 48.976 0.60 29.86 S -HETATM 20 O1 SO4 z 1 25.480 27.268 48.589 0.60 30.25 O -HETATM 21 O2 SO4 z 1 25.611 24.961 47.915 0.60 34.83 O -HETATM 22 O3 SO4 z 1 27.332 25.943 49.244 0.60 34.94 O -HETATM 23 O4 SO4 z 1 25.183 25.525 50.189 0.60 32.47 O -HETATM 24 ZN ZN z 2 23.332 26.722 48.256 0.66 22.52 ZN -HETATM 25 ZN ZN z 3 4.294 31.320 20.337 0.28 33.21 ZN -HETATM 26 S SO4 z 4 0.081 30.633 21.315 0.63 40.84 S -HETATM 27 O1 SO4 z 4 -1.116 31.446 21.507 0.63 45.94 O -HETATM 28 O2 SO4 z 4 1.268 31.440 21.578 0.63 33.61 O -HETATM 29 O3 SO4 z 4 0.032 29.503 22.239 0.63 29.10 O -HETATM 30 O4 SO4 z 4 0.115 30.163 19.934 0.63 40.96 O -CONECT 19 20 21 22 23 -CONECT 20 19 -CONECT 21 19 -CONECT 22 19 -CONECT 23 19 -CONECT 26 27 28 29 30 -CONECT 27 26 -CONECT 28 26 -CONECT 29 26 -CONECT 30 26 +HETATM 18 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 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 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 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 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 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 +CONECT 18 19 20 21 22 +CONECT 19 18 +CONECT 20 18 +CONECT 21 18 +CONECT 22 18 +CONECT 25 26 27 28 29 +CONECT 26 25 +CONECT 27 25 +CONECT 28 25 +CONECT 29 25 END \ No newline at end of file diff --git a/modules/io/tests/testfiles/pdb/ter4.pdb b/modules/io/tests/testfiles/pdb/ter4.pdb index aa16c89505638ed0741c1998fb8b4856c31d7996..a088dd23a776b33aacab610917ab1cbb5b99c53a 100644 --- a/modules/io/tests/testfiles/pdb/ter4.pdb +++ b/modules/io/tests/testfiles/pdb/ter4.pdb @@ -1,26 +1,24 @@ -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 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 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 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 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 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 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 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 17 O SER A 6 54.274 28.620 40.812 1.00 80.66 O +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 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 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 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 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 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 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 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 17 O SER A 6 54.274 28.620 40.812 1.00 80.66 O TER 18 SER A 6 -ATOM 1680 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 -TER 1682 MC3 B 264 -ATOM 1726 C44 MC3 C 265 62.635 29.009 23.846 1.00 81.10 C -ATOM 1727 C43 MC3 C 265 63.065 29.658 22.529 1.00 79.41 C -ATOM 1728 C42 MC3 C 265 61.857 29.941 21.636 1.00 79.32 C -TER 1729 MC3 C 265 -END +ATOM 19 C44 MC3 B 264 39.239 27.459 24.810 1.00 79.54 C +ATOM 20 C43 MC3 B 264 38.743 26.476 23.747 1.00 80.47 C +ATOM 21 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 23 C42 MC3 C 265 61.857 29.941 21.636 1.00 79.32 C +END \ No newline at end of file