diff --git a/examples/dokk/datafiles/tutorial_1/level.ini b/examples/dokk/datafiles/tutorial_1/level.ini new file mode 100644 index 0000000000000000000000000000000000000000..49c99aa85c4909da84217036ad28bc92a7017c50 --- /dev/null +++ b/examples/dokk/datafiles/tutorial_1/level.ini @@ -0,0 +1,96 @@ +[Level] +NAME: Tutorial 1 +DIFFICULTY: Basic Training +TIME: 60000 +SAVE: 0 +GOAL: 1.0 + +[Intro] +TEXTTIME: 3000 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 255 +TEXTCOLORBLUE: 255 +TEXTSIZE: 16 +TEXT_COUNT: 4 + +TEXT1: 3 +TEXTTIME1: 150 +TEXTCOLORRED1: 255 +TEXTCOLORGREEN1: 0 +TEXTCOLORBLUE1: 0 +TEXTSIZE1: 40 + +TEXT2: 2 +TEXTTIME2: 150 +TEXTCOLORRED2: 255 +TEXTCOLORGREEN2: 165 +TEXTCOLORBLUE2: 0 +TEXTSIZE2: 70 + +TEXT3: 1 +TEXTTIME3: 150 +TEXTCOLORRED3: 255 +TEXTCOLORGREEN3: 255 +TEXTCOLORBLUE3: 0 +TEXTSIZE3: 100 + +TEXT4: LOS! +TEXTTIME4: 200 +TEXTCOLORRED4: 0 +TEXTCOLORGREEN4: 255 +TEXTCOLORBLUE4: 0 +TEXTSIZE4: 130 + +[NTT] +TEXTTIME: 200 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 0 +TEXTCOLORBLUE: 0 +TEXTSIZE: 16 +TEXT_COUNT: 1 + +TEXT1: Leider haben Sie es nicht geschafft! +TEXTTIME1: 4000 +TEXTCOLORRED1: 255 +TEXTCOLORGREEN1: 64 +TEXTCOLORBLUE1: 0 +TEXTSIZE1: 50 + +[TT] +TEXTTIME: 200 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 0 +TEXTCOLORBLUE: 0 +TEXTSIZE: 16 +TEXT_COUNT: 1 + +TEXT1: Bravo, Sie sie haben es geschafft! + Sie d�rfen das n�chste Level bestreiten +TEXTTIME1: 2000 +TEXTCOLORRED1: 0 +TEXTCOLORGREEN1: 255 +TEXTCOLORBLUE1: 64 +TEXTSIZE1: 65 + +[Box] +XMIN:-1000 +XMAX:1000 +YMIN:-1000 +YMAX:1000 +ZMIN:-1000 +ZMAX:1000 + +[Start] +POSX:10.0 +POSY:-2.0 +POSZ:60.0 + +ROTX:-2.0 +ROTY:0.25 +ROTZ:0.3 + +[Score] +FRAMESKIP: 2 + +[Name] +TEXT: No Save diff --git a/examples/dokk/datafiles/tutorial_1/ligand.sdf b/examples/dokk/datafiles/tutorial_1/ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..924a50304692a674dd90293a73b988b3d5dad34c --- /dev/null +++ b/examples/dokk/datafiles/tutorial_1/ligand.sdf @@ -0,0 +1,7 @@ +A + + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 4.5000 4.5000 6.0000 C 0 0 0 0 0 0 +M END +$$$$ diff --git a/examples/dokk/datafiles/tutorial_1/protein.pdb b/examples/dokk/datafiles/tutorial_1/protein.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a861176f7e000ac4dea73b131e8cd4fc78329e1c --- /dev/null +++ b/examples/dokk/datafiles/tutorial_1/protein.pdb @@ -0,0 +1,61 @@ +ATOM 1 C MET A 1 0.000 0.000 0.000 1.00 40.00 C +ATOM 2 C MET A 1 0.000 0.000 3.000 1.00 40.00 C +ATOM 3 C MET A 1 0.000 3.000 0.000 1.00 40.00 C +ATOM 4 C MET A 1 0.000 3.000 3.000 1.00 40.00 C + +ATOM 5 C MET A 1 3.000 0.000 0.000 1.00 40.00 C +ATOM 6 C MET A 1 3.000 0.000 3.000 1.00 40.00 C +ATOM 7 C MET A 1 3.000 3.000 0.000 1.00 40.00 C +ATOM 8 C MET A 1 3.000 3.000 3.000 1.00 40.00 C + +ATOM 9 C MET A 1 6.000 0.000 0.000 1.00 40.00 C +ATOM 10 C MET A 1 6.000 0.000 3.000 1.00 40.00 C +ATOM 11 C MET A 1 6.000 3.000 0.000 1.00 40.00 C +ATOM 12 C MET A 1 6.000 3.000 3.000 1.00 40.00 C + +ATOM 13 C MET A 1 9.000 0.000 0.000 1.00 40.00 C +ATOM 14 C MET A 1 9.000 0.000 3.000 1.00 40.00 C +ATOM 15 C MET A 1 9.000 3.000 0.000 1.00 40.00 C +ATOM 16 C MET A 1 9.000 3.000 3.000 1.00 40.00 C + + +ATOM 17 C MET A 1 0.000 6.000 0.000 1.00 40.00 C +ATOM 18 C MET A 1 0.000 6.000 3.000 1.00 40.00 C +ATOM 19 C MET A 1 3.000 6.000 0.000 1.00 40.00 C +ATOM 20 C MET A 1 3.000 6.000 3.000 1.00 40.00 C + +ATOM 21 C MET A 1 6.000 6.000 0.000 1.00 40.00 C +ATOM 22 C MET A 1 6.000 6.000 3.000 1.00 40.00 C +ATOM 23 C MET A 1 9.000 6.000 0.000 1.00 40.00 C +ATOM 24 C MET A 1 9.000 6.000 3.000 1.00 40.00 C + + +ATOM 25 C MET A 1 0.000 9.000 0.000 1.00 40.00 C +ATOM 26 C MET A 1 0.000 9.000 3.000 1.00 40.00 C +ATOM 27 C MET A 1 3.000 9.000 0.000 1.00 40.00 C +ATOM 28 C MET A 1 3.000 9.000 3.000 1.00 40.00 C +ATOM 29 C MET A 1 6.000 9.000 0.000 1.00 40.00 C +ATOM 30 C MET A 1 6.000 9.000 3.000 1.00 40.00 C +ATOM 31 C MET A 1 9.000 9.000 0.000 1.00 40.00 C +ATOM 32 C MET A 1 9.000 9.000 3.000 1.00 40.00 C + + +ATOM 33 C MET A 1 0.000 0.000 6.000 1.00 40.00 C +ATOM 34 C MET A 1 0.000 3.000 6.000 1.00 40.00 C +ATOM 35 C MET A 1 0.000 6.000 6.000 1.00 40.00 C +ATOM 36 C MET A 1 0.000 9.000 6.000 1.00 40.00 C + +ATOM 37 C MET A 1 3.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 38 C MET A 1 3.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 39 C MET A 1 3.000 6.000 6.000 1.00 40.00 C +ATOM 40 C MET A 1 3.000 9.000 6.000 1.00 40.00 C + +ATOM 41 C MET A 1 6.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 42 C MET A 1 6.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 43 C MET A 1 6.000 6.000 6.000 1.00 40.00 C +ATOM 44 C MET A 1 6.000 9.000 6.000 1.00 40.00 C + +ATOM 45 C MET A 1 9.000 0.000 6.000 1.00 40.00 C +ATOM 46 C MET A 1 9.000 3.000 6.000 1.00 40.00 C +ATOM 47 C MET A 1 9.000 6.000 6.000 1.00 40.00 C +ATOM 48 C MET A 1 9.000 9.000 6.000 1.00 40.00 C diff --git a/examples/dokk/datafiles/tutorial_1/surface.face b/examples/dokk/datafiles/tutorial_1/surface.face new file mode 100644 index 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7.750 0.000 0.000 1.000 254 44 1 + 9.000 8.547 7.690 0.000 -0.259 0.966 254 44 1 + 9.000 10.690 5.547 0.000 0.966 -0.259 254 44 1 + 8.547 10.690 6.000 -0.259 0.966 0.000 254 44 1 + 8.547 10.628 6.456 -0.259 0.930 0.261 254 44 1 + 8.547 10.444 6.878 -0.259 0.825 0.502 254 44 1 + 8.547 10.154 7.235 -0.259 0.659 0.706 254 44 1 + 8.547 9.778 7.501 -0.259 0.444 0.858 254 44 1 + 8.547 9.344 7.655 -0.259 0.197 0.946 254 44 1 + 8.547 8.885 7.686 -0.259 -0.066 0.964 254 44 1 + 8.547 8.434 7.593 -0.259 -0.323 0.910 254 44 1 + 8.547 10.628 5.544 -0.259 0.930 -0.261 254 44 1 diff --git a/examples/dokk/datafiles/tutorial_1/top_ten.ini b/examples/dokk/datafiles/tutorial_1/top_ten.ini new file mode 100644 index 0000000000000000000000000000000000000000..7a8928728373f6b903f66fff5f766faf4b7869b1 --- /dev/null +++ b/examples/dokk/datafiles/tutorial_1/top_ten.ini @@ -0,0 +1,3 @@ +[1] +score = 99.0 +name = N/A diff --git a/examples/dokk/datafiles/tutorial_2/level.ini b/examples/dokk/datafiles/tutorial_2/level.ini new file mode 100644 index 0000000000000000000000000000000000000000..49c99aa85c4909da84217036ad28bc92a7017c50 --- /dev/null +++ b/examples/dokk/datafiles/tutorial_2/level.ini @@ -0,0 +1,96 @@ +[Level] +NAME: Tutorial 1 +DIFFICULTY: Basic Training +TIME: 60000 +SAVE: 0 +GOAL: 1.0 + +[Intro] +TEXTTIME: 3000 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 255 +TEXTCOLORBLUE: 255 +TEXTSIZE: 16 +TEXT_COUNT: 4 + +TEXT1: 3 +TEXTTIME1: 150 +TEXTCOLORRED1: 255 +TEXTCOLORGREEN1: 0 +TEXTCOLORBLUE1: 0 +TEXTSIZE1: 40 + +TEXT2: 2 +TEXTTIME2: 150 +TEXTCOLORRED2: 255 +TEXTCOLORGREEN2: 165 +TEXTCOLORBLUE2: 0 +TEXTSIZE2: 70 + +TEXT3: 1 +TEXTTIME3: 150 +TEXTCOLORRED3: 255 +TEXTCOLORGREEN3: 255 +TEXTCOLORBLUE3: 0 +TEXTSIZE3: 100 + +TEXT4: LOS! +TEXTTIME4: 200 +TEXTCOLORRED4: 0 +TEXTCOLORGREEN4: 255 +TEXTCOLORBLUE4: 0 +TEXTSIZE4: 130 + +[NTT] +TEXTTIME: 200 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 0 +TEXTCOLORBLUE: 0 +TEXTSIZE: 16 +TEXT_COUNT: 1 + +TEXT1: Leider haben Sie es nicht geschafft! +TEXTTIME1: 4000 +TEXTCOLORRED1: 255 +TEXTCOLORGREEN1: 64 +TEXTCOLORBLUE1: 0 +TEXTSIZE1: 50 + +[TT] +TEXTTIME: 200 +TEXTCOLORRED: 255 +TEXTCOLORGREEN: 0 +TEXTCOLORBLUE: 0 +TEXTSIZE: 16 +TEXT_COUNT: 1 + +TEXT1: Bravo, Sie sie haben es geschafft! + Sie d�rfen das n�chste Level bestreiten +TEXTTIME1: 2000 +TEXTCOLORRED1: 0 +TEXTCOLORGREEN1: 255 +TEXTCOLORBLUE1: 64 +TEXTSIZE1: 65 + +[Box] +XMIN:-1000 +XMAX:1000 +YMIN:-1000 +YMAX:1000 +ZMIN:-1000 +ZMAX:1000 + +[Start] +POSX:10.0 +POSY:-2.0 +POSZ:60.0 + +ROTX:-2.0 +ROTY:0.25 +ROTZ:0.3 + +[Score] +FRAMESKIP: 2 + +[Name] +TEXT: No Save diff --git a/examples/dokk/datafiles/tutorial_2/ligand.sdf b/examples/dokk/datafiles/tutorial_2/ligand.sdf new file mode 100644 index 0000000000000000000000000000000000000000..baac6adcfb5327fa1063a3af8df0d3fc948f380d --- /dev/null +++ b/examples/dokk/datafiles/tutorial_2/ligand.sdf @@ -0,0 +1,13 @@ +A + + + 4 0 0 0 0 0 0 0 0 0999 V2000 + 1.5000 1.5000 6.0000 C 0 0 0 0 0 0 + 1.5000 4.5000 6.0000 C 0 0 0 0 0 0 + 4.5000 4.5000 6.0000 C 0 0 0 0 0 0 + 7.5000 4.5000 6.0000 C 0 0 0 0 0 0 + 1 2 1 0 0 0 + 2 3 1 0 0 0 + 3 4 1 0 0 0 +M END +$$$$ diff --git a/examples/dokk/datafiles/tutorial_2/protein.pdb b/examples/dokk/datafiles/tutorial_2/protein.pdb new file mode 100644 index 0000000000000000000000000000000000000000..313a1e535d786fefed89c8b767aa475eeca8886d --- /dev/null +++ b/examples/dokk/datafiles/tutorial_2/protein.pdb @@ -0,0 +1,61 @@ +ATOM 1 C MET A 1 0.000 0.000 0.000 1.00 40.00 C +ATOM 2 C MET A 1 0.000 0.000 3.000 1.00 40.00 C +ATOM 3 C MET A 1 0.000 3.000 0.000 1.00 40.00 C +ATOM 4 C MET A 1 0.000 3.000 3.000 1.00 40.00 C + +ATOM 5 C MET A 1 3.000 0.000 0.000 1.00 40.00 C +ATOM 6 C MET A 1 3.000 0.000 3.000 1.00 40.00 C +ATOM 7 C MET A 1 3.000 3.000 0.000 1.00 40.00 C +ATOM 8 C MET A 1 3.000 3.000 3.000 1.00 40.00 C + +ATOM 9 C MET A 1 6.000 0.000 0.000 1.00 40.00 C +ATOM 10 C MET A 1 6.000 0.000 3.000 1.00 40.00 C +ATOM 11 C MET A 1 6.000 3.000 0.000 1.00 40.00 C +ATOM 12 C MET A 1 6.000 3.000 3.000 1.00 40.00 C + +ATOM 13 C MET A 1 9.000 0.000 0.000 1.00 40.00 C +ATOM 14 C MET A 1 9.000 0.000 3.000 1.00 40.00 C +ATOM 15 C MET A 1 9.000 3.000 0.000 1.00 40.00 C +ATOM 16 C MET A 1 9.000 3.000 3.000 1.00 40.00 C + + +ATOM 17 C MET A 1 0.000 6.000 0.000 1.00 40.00 C +ATOM 18 C MET A 1 0.000 6.000 3.000 1.00 40.00 C +ATOM 19 C MET A 1 3.000 6.000 0.000 1.00 40.00 C +ATOM 20 C MET A 1 3.000 6.000 3.000 1.00 40.00 C + +ATOM 21 C MET A 1 6.000 6.000 0.000 1.00 40.00 C +ATOM 22 C MET A 1 6.000 6.000 3.000 1.00 40.00 C +ATOM 23 C MET A 1 9.000 6.000 0.000 1.00 40.00 C +ATOM 24 C MET A 1 9.000 6.000 3.000 1.00 40.00 C + + +ATOM 25 C MET A 1 0.000 9.000 0.000 1.00 40.00 C +ATOM 26 C MET A 1 0.000 9.000 3.000 1.00 40.00 C +ATOM 27 C MET A 1 3.000 9.000 0.000 1.00 40.00 C +ATOM 28 C MET A 1 3.000 9.000 3.000 1.00 40.00 C +ATOM 29 C MET A 1 6.000 9.000 0.000 1.00 40.00 C +ATOM 30 C MET A 1 6.000 9.000 3.000 1.00 40.00 C +ATOM 31 C MET A 1 9.000 9.000 0.000 1.00 40.00 C +ATOM 32 C MET A 1 9.000 9.000 3.000 1.00 40.00 C + + +REMARK ATOM 33 C MET A 1 0.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 34 C MET A 1 0.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 35 C MET A 1 0.000 6.000 6.000 1.00 40.00 C +ATOM 36 C MET A 1 0.000 9.000 6.000 1.00 40.00 C + +REMARK ATOM 37 C MET A 1 3.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 38 C MET A 1 3.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 39 C MET A 1 3.000 6.000 6.000 1.00 40.00 C +ATOM 40 C MET A 1 3.000 9.000 6.000 1.00 40.00 C + +ATOM 41 C MET A 1 6.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 42 C MET A 1 6.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 43 C MET A 1 6.000 6.000 6.000 1.00 40.00 C +ATOM 44 C MET A 1 6.000 9.000 6.000 1.00 40.00 C + +ATOM 45 C MET A 1 9.000 0.000 6.000 1.00 40.00 C +REMARK ATOM 46 C MET A 1 9.000 3.000 6.000 1.00 40.00 C +REMARK ATOM 47 C MET A 1 9.000 6.000 6.000 1.00 40.00 C +ATOM 48 C MET A 1 9.000 9.000 6.000 1.00 40.00 C diff --git a/examples/dokk/datafiles/tutorial_2/surface.face b/examples/dokk/datafiles/tutorial_2/surface.face new file mode 100644 index 0000000000000000000000000000000000000000..f6cef2775aecbd09c47f94a729e8aec8025b6771 --- /dev/null +++ b/examples/dokk/datafiles/tutorial_2/surface.face @@ -0,0 +1,6427 @@ +# MSMS solvent excluded surface faces for /tmp/tmpwwyEUc/entity +#faces #sphere density probe_r + 6424 38 5.00 1.50 + 1 219 217 3 3 + 217 219 220 3 3 + 217 220 218 3 3 + 218 220 221 3 3 + 218 221 2 3 3 + 2 221 222 3 3 + 219 223 220 3 3 + 220 223 224 3 3 + 220 224 221 3 3 + 221 224 225 3 3 + 221 225 222 3 3 + 222 225 226 3 3 + 223 227 224 3 3 + 224 227 228 3 3 + 224 228 225 3 3 + 225 228 229 3 3 + 225 229 226 3 3 + 226 229 230 3 3 + 227 231 228 3 3 + 228 231 232 3 3 + 228 232 229 3 3 + 229 232 233 3 3 + 229 233 230 3 3 + 230 233 234 3 3 + 231 235 232 3 3 + 232 235 236 3 3 + 232 236 233 3 3 + 233 236 237 3 3 + 233 237 234 3 3 + 234 237 238 3 3 + 235 239 236 3 3 + 236 239 240 3 3 + 236 240 237 3 3 + 237 240 241 3 3 + 237 241 238 3 3 + 238 241 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10.237 10.143 3.474 0.707 0.653 0.271 218 32 1 + 10.237 10.143 2.526 0.707 0.653 -0.271 218 32 1 + 9.875 10.516 3.000 0.500 0.866 0.000 218 32 1 + 9.875 10.441 3.468 0.500 0.824 0.268 218 32 1 + 9.875 10.441 2.532 0.500 0.824 -0.268 218 32 1 + 9.453 10.690 3.000 0.259 0.966 0.000 218 32 1 + 9.453 10.628 3.456 0.259 0.930 0.261 218 32 1 + 9.453 10.628 2.544 0.259 0.930 -0.261 218 32 1 + 9.000 10.750 3.000 0.000 1.000 0.000 218 32 1 + 9.000 10.690 3.453 0.000 0.966 0.259 218 32 1 + 9.000 10.690 2.547 0.000 0.966 -0.259 218 32 1 + 8.547 10.690 3.000 -0.259 0.966 0.000 218 32 1 + 8.547 10.628 3.456 -0.259 0.930 0.261 218 32 1 + 8.547 10.628 2.544 -0.259 0.930 -0.261 218 32 1 diff --git a/examples/dokk/datafiles/tutorial_2/top_ten.ini b/examples/dokk/datafiles/tutorial_2/top_ten.ini new file mode 100644 index 0000000000000000000000000000000000000000..7a8928728373f6b903f66fff5f766faf4b7869b1 --- /dev/null +++ b/examples/dokk/datafiles/tutorial_2/top_ten.ini @@ -0,0 +1,3 @@ +[1] +score = 99.0 +name = N/A diff --git a/examples/dokk/start_dokk.py b/examples/dokk/start_dokk.py index a67a86b37e7bde601e66db9c373abbf309196ee5..207b57803cb5aea779fb35f9cfe6ac44a328edff 100644 --- a/examples/dokk/start_dokk.py +++ b/examples/dokk/start_dokk.py @@ -1,6 +1,6 @@ from level import Level from dokk import Dokk dokk=Dokk() -dokk.SetLevels(['dengue','thrombin','retinol','glyoxalase','thrombinNoH']) +dokk.SetLevels(['tutorial_1','tutorial_2','dengue','thrombin','retinol','glyoxalase','thrombinNoH']) dokk.Start(sys.argv)