@datagrok-libraries/bio 5.41.10 → 5.41.11
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/CHANGELOG.md +7 -0
- package/package.json +1 -1
- package/src/pdb/format/types-base.d.ts +1 -0
- package/src/pdb/format/types-base.d.ts.map +1 -1
- package/src/pdb/format/types-base.js +39 -0
- package/src/pdb/format/types-base.js.map +1 -1
- package/src/pdb/format/types-pdb.d.ts +1 -1
- package/src/pdb/format/types-pdb.d.ts.map +1 -1
- package/src/pdb/format/types-pdb.js +6 -2
- package/src/pdb/format/types-pdb.js.map +1 -1
- package/src/pdb/format/types-pdbqt.d.ts.map +1 -1
- package/src/pdb/format/types-pdbqt.js +0 -10
- package/src/pdb/format/types-pdbqt.js.map +1 -1
- package/src/pdb/format/types.d.ts +1 -0
- package/src/pdb/format/types.d.ts.map +1 -1
package/CHANGELOG.md
CHANGED
package/package.json
CHANGED
|
@@ -8,7 +8,7 @@
|
|
|
8
8
|
"access": "public"
|
|
9
9
|
},
|
|
10
10
|
"friendlyName": "Datagrok bio library",
|
|
11
|
-
"version": "5.41.
|
|
11
|
+
"version": "5.41.11",
|
|
12
12
|
"description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
|
|
13
13
|
"dependencies": {
|
|
14
14
|
"@datagrok-libraries/gridext": "^1.3.71",
|
|
@@ -26,6 +26,7 @@ export declare class AtomBase extends LineBase implements IAtomBase {
|
|
|
26
26
|
*/
|
|
27
27
|
constructor(l: LineBase, number: number, atomElement: string, atomName: string, altLoc: string, resName: string, chain: string, resNumber: number, insCode: string);
|
|
28
28
|
static fromStr(line: string): AtomBase;
|
|
29
|
+
compare(b: AtomBase): number;
|
|
29
30
|
toStr(): string;
|
|
30
31
|
}
|
|
31
32
|
/** 1-66 */
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-base.d.ts","sourceRoot":"","sources":["types-base.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,SAAS,EAAE,WAAW,EAAE,QAAQ,EAAC,MAAM,SAAS,CAAC;AAEzD,qBAAa,QAAQ;aAED,SAAS,EAAE,MAAM;gBAAjB,SAAS,EAAE,MAAM;IAGnC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,QAAQ;IAMtC,KAAK,IAAI,MAAM;CAQhB;
|
|
1
|
+
{"version":3,"file":"types-base.d.ts","sourceRoot":"","sources":["types-base.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,SAAS,EAAE,WAAW,EAAE,QAAQ,EAAC,MAAM,SAAS,CAAC;AAEzD,qBAAa,QAAQ;aAED,SAAS,EAAE,MAAM;gBAAjB,SAAS,EAAE,MAAM;IAGnC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,QAAQ;IAMtC,KAAK,IAAI,MAAM;CAQhB;AAQD,WAAW;AACX,qBAAa,QAAS,SAAQ,QAAS,YAAW,SAAS;aAYvC,MAAM,EAAE,MAAM;aACA,WAAW,EAAE,MAAM;aACK,QAAQ,EAAE,MAAM;aACtD,MAAM,EAAE,MAAM;aACY,OAAO,EAAE,MAAM;aACzC,KAAK,EAAE,MAAM;aACb,SAAS,EAAE,MAAM;aACjB,OAAO,EAAE,MAAM;IAlBjC;;;;;;;;OAQG;gBAED,CAAC,EAAE,QAAQ,EACK,MAAM,EAAE,MAAM,EACA,WAAW,EAAE,MAAM,EACK,QAAQ,EAAE,MAAM,EACtD,MAAM,EAAE,MAAM,EACY,OAAO,EAAE,MAAM,EACzC,KAAK,EAAE,MAAM,EACb,SAAS,EAAE,MAAM,EACjB,OAAO,EAAE,MAAM;IAKjC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,QAAQ;IAetC,OAAO,CAAC,CAAC,EAAE,QAAQ,GAAG,MAAM;IAmC5B,KAAK,IAAI,MAAM;CAgBhB;AAED,WAAW;AACX,qBAAa,cAAe,SAAQ,QAAS,YAAW,WAAW;aAY/C,CAAC,EAAE,MAAM;aACT,CAAC,EAAE,MAAM;aACT,CAAC,EAAE,MAAM;aACT,SAAS,EAAE,MAAM;aACjB,OAAO,EAAE,MAAM;IAfjC;;;;;;;;OAQG;gBAED,CAAC,EAAE,QAAQ,EACK,CAAC,EAAE,MAAM,EACT,CAAC,EAAE,MAAM,EACT,CAAC,EAAE,MAAM,EACT,SAAS,EAAE,MAAM,EACjB,OAAO,EAAE,MAAM;IAKjC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,cAAc;IAa5C,OAAO,IAAI,OAAO;IAgBlB,KAAK,IAAI,MAAM;CAahB;AAED,qBAAa,WAAY,SAAQ,QAAS,YAAW,QAAQ;CAAG"}
|
|
@@ -14,6 +14,11 @@ export class LineBase {
|
|
|
14
14
|
return res;
|
|
15
15
|
}
|
|
16
16
|
}
|
|
17
|
+
const backboneRanks = { 'N': 1, 'CA': 2, 'C': 3, 'O': 4 };
|
|
18
|
+
const atomNameRanks = {
|
|
19
|
+
'': 0, 'A': 1, 'B': 2, 'G': 3, 'D': 4, 'E': 5, 'Z': 6, 'H': 7,
|
|
20
|
+
/* terminal */ 'X': 1000
|
|
21
|
+
};
|
|
17
22
|
/** 1-27 */
|
|
18
23
|
export class AtomBase extends LineBase {
|
|
19
24
|
/**
|
|
@@ -45,6 +50,40 @@ export class AtomBase extends LineBase {
|
|
|
45
50
|
/* number */ parseInt(line.slice(7 - 1, 11)), `${line.slice(13 - 1, 14).trim()}`, `${line.slice(15 - 1, 16).trim()}`, `${line.slice(17 - 1, 17).trim()}`, `${line.slice(18 - 1, 20).trim()}`, `${line.slice(22 - 1, 22).trim()}`,
|
|
46
51
|
/* resNumber */ parseInt(line.slice(23 - 1, 26)), `${line.slice(27 - 1, 27).trim()}`);
|
|
47
52
|
}
|
|
53
|
+
compare(b) {
|
|
54
|
+
const a = this;
|
|
55
|
+
if (a.chain != b.chain)
|
|
56
|
+
return a.chain.localeCompare(b.chain);
|
|
57
|
+
if (a.resNumber !== b.resNumber)
|
|
58
|
+
return a.resNumber - b.resNumber;
|
|
59
|
+
else {
|
|
60
|
+
const aFullName = `${a.atomElement}${a.atomName}`;
|
|
61
|
+
const bFullName = `${b.atomElement}${b.atomName}`;
|
|
62
|
+
const aBackboneRank = backboneRanks[aFullName] ?? -1;
|
|
63
|
+
const bBackboneRank = backboneRanks[bFullName] ?? -1;
|
|
64
|
+
if (aBackboneRank !== -1 && bBackboneRank !== -1)
|
|
65
|
+
return aBackboneRank - bBackboneRank;
|
|
66
|
+
else if (aBackboneRank !== -1)
|
|
67
|
+
return -1;
|
|
68
|
+
else if (bBackboneRank !== -1)
|
|
69
|
+
return +1;
|
|
70
|
+
else {
|
|
71
|
+
const aAtomNameRank = atomNameRanks[a.atomName.replaceAll(/\d+/g, '').slice(0, 1)];
|
|
72
|
+
const bAtomNameRank = atomNameRanks[b.atomName.replaceAll(/\d+/g, '').slice(0, 1)];
|
|
73
|
+
if (aAtomNameRank === undefined)
|
|
74
|
+
throw new Error(`Unexpected atom element ${a.atomElement} name ${a.atomName}`);
|
|
75
|
+
if (bAtomNameRank === undefined)
|
|
76
|
+
throw new Error(`Unexpected atom element ${b.atomElement} name ${b.atomName}`);
|
|
77
|
+
if (aAtomNameRank !== bAtomNameRank)
|
|
78
|
+
return aAtomNameRank - bAtomNameRank;
|
|
79
|
+
else {
|
|
80
|
+
const aAtomNameNum = parseInt(a.atomName.slice(1));
|
|
81
|
+
const bAtomNameNum = parseInt(b.atomName.slice(1));
|
|
82
|
+
return aAtomNameNum - bAtomNameNum;
|
|
83
|
+
}
|
|
84
|
+
}
|
|
85
|
+
}
|
|
86
|
+
}
|
|
48
87
|
toStr() {
|
|
49
88
|
const res = [
|
|
50
89
|
super.toStr() /* 1-6 */,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-base.js","sourceRoot":"","sources":["types-base.ts"],"names":[],"mappings":"AAMA,MAAM,OAAO,QAAQ;IACnB,YACkB,SAAiB;QAAjB,cAAS,GAAT,SAAS,CAAQ;IAChC,CAAC;IAEJ,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,OAAO,IAAI,QAAQ,CACjB,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC,IAAI,EAAE,EAAE,CACjC,CAAC;IACJ,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,QAAQ;SAClC,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;YAClB,MAAM,IAAI,KAAK,CAAC,kBAAkB,GAAG,CAAC,MAAM,cAAc,CAAC,EAAE,CAAC,CAAC;QACjE,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,WAAW;AACX,MAAM,OAAO,QAAS,SAAQ,QAAQ;IACpC;;;;;;;;OAQG;IACH,YACE,CAAW,EACK,MAAc;IAC9B,aAAa,CAAiB,WAAmB;IACjD,qCAAqC,CAAiB,QAAgB,EACtD,MAAc;IAC9B,yBAAyB,CAAiB,OAAe,EACzC,KAAa,EACb,SAAiB,EACjB,OAAe;QAE/B,KAAK,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC;QATH,WAAM,GAAN,MAAM,CAAQ;QACA,gBAAW,GAAX,WAAW,CAAQ;QACK,aAAQ,GAAR,QAAQ,CAAQ;QACtD,WAAM,GAAN,MAAM,CAAQ;QACY,YAAO,GAAP,OAAO,CAAQ;QACzC,UAAK,GAAL,KAAK,CAAQ;QACb,cAAS,GAAT,SAAS,CAAQ;QACjB,YAAO,GAAP,OAAO,CAAQ;IAGjC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,6BAA6B;QAC7B,OAAO,IAAI,QAAQ,CACjB,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;QACtC,YAAY,CAAC,QAAQ,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EAC5C,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE;QAClC,eAAe,CAAC,QAAQ,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EAChD,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,CACnC,CAAC;IACJ,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,KAAK,CAAC,KAAK,EAAE,CAAC,SAAS;YACvB,CAAC,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,UAAU,EAAE,GAAG,CAAC,QAAQ;YACpF,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACxC,IAAI,CAAC,QAAQ,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,UAAU;YAClC,IAAI,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,QAAQ;YAC9B,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,GAAG,CAAC,QAAQ;YAClD,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,QAAQ;YACzC,CAAC,IAAI,CAAC,SAAS,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YAC9E,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,QAAQ;SAC5C,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,kBAAkB,GAAG,CAAC,MAAM,eAAe,CAAC,CAAC;QAC/D,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,WAAW;AACX,MAAM,OAAO,cAAe,SAAQ,QAAQ;IAC1C;;;;;;;;OAQG;IACH,YACE,CAAW,EACK,CAAS,EACT,CAAS,EACT,CAAS,EACT,SAAiB,EACjB,OAAe;QAE/B,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QANpF,MAAC,GAAD,CAAC,CAAQ;QACT,MAAC,GAAD,CAAC,CAAQ;QACT,MAAC,GAAD,CAAC,CAAQ;QACT,cAAS,GAAT,SAAS,CAAQ;QACjB,YAAO,GAAP,OAAO,CAAQ;IAGjC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,IAAI,CAAC,CAAC,IAAI,CAAC,UAAU,CAAC,QAAQ,CAAC,IAAI,IAAI,CAAC,UAAU,CAAC,QAAQ,CAAC,CAAC;YAC3D,MAAM,IAAI,KAAK,CAAC,EAAE,CAAC,CAAC;QACtB,OAAO,IAAI,cAAc,CACvB,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QACvC,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,eAAe,CAAA,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QACjD,YAAY,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,CAChD,CAAC;IACJ,CAAC;IAED,OAAO;QACL,OAAO,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACvC,IAAI,CAAC,WAAW,CAAC,MAAM,IAAI,CAAC;YAC5B,IAAI,CAAC,QAAQ,CAAC,MAAM,IAAI,CAAC;YACzB,IAAI,CAAC,MAAM,CAAC,MAAM,IAAI,CAAC;YACvB,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,IAAI,CAAC,KAAK,CAAC,MAAM,IAAI,CAAC;YACtB,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACrC,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACrC,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC,CAAC;IACxC,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,KAAK,CAAC,KAAK,EAAE,CAAC,YAAY,EAAE,KAAK,CAAC,WAAW;YAC7C,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACjD,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;SAChD,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,oCAAoC,GAAG,CAAC,MAAM,SAAS,CAAC,CAAC;QAC3E,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,MAAM,OAAO,WAAY,SAAQ,QAAQ;CAAuB"}
|
|
1
|
+
{"version":3,"file":"types-base.js","sourceRoot":"","sources":["types-base.ts"],"names":[],"mappings":"AAMA,MAAM,OAAO,QAAQ;IACnB,YACkB,SAAiB;QAAjB,cAAS,GAAT,SAAS,CAAQ;IAChC,CAAC;IAEJ,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,OAAO,IAAI,QAAQ,CACjB,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC,IAAI,EAAE,EAAE,CACjC,CAAC;IACJ,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,QAAQ;SAClC,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;YAClB,MAAM,IAAI,KAAK,CAAC,kBAAkB,GAAG,CAAC,MAAM,cAAc,CAAC,EAAE,CAAC,CAAC;QACjE,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,MAAM,aAAa,GAAuC,EAAC,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAC,CAAC;AAC5F,MAAM,aAAa,GAAmC;IACpD,EAAE,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC;IAC7D,cAAc,CAAC,GAAG,EAAE,IAAI;CACzB,CAAC;AAEF,WAAW;AACX,MAAM,OAAO,QAAS,SAAQ,QAAQ;IACpC;;;;;;;;OAQG;IACH,YACE,CAAW,EACK,MAAc;IAC9B,aAAa,CAAiB,WAAmB;IACjD,qCAAqC,CAAiB,QAAgB,EACtD,MAAc;IAC9B,yBAAyB,CAAiB,OAAe,EACzC,KAAa,EACb,SAAiB,EACjB,OAAe;QAE/B,KAAK,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC;QATH,WAAM,GAAN,MAAM,CAAQ;QACA,gBAAW,GAAX,WAAW,CAAQ;QACK,aAAQ,GAAR,QAAQ,CAAQ;QACtD,WAAM,GAAN,MAAM,CAAQ;QACY,YAAO,GAAP,OAAO,CAAQ;QACzC,UAAK,GAAL,KAAK,CAAQ;QACb,cAAS,GAAT,SAAS,CAAQ;QACjB,YAAO,GAAP,OAAO,CAAQ;IAGjC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,6BAA6B;QAC7B,OAAO,IAAI,QAAQ,CACjB,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;QACtC,YAAY,CAAC,QAAQ,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EAC5C,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,EAClC,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE;QAClC,eAAe,CAAC,QAAQ,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EAChD,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,CACnC,CAAC;IACJ,CAAC;IAED,OAAO,CAAC,CAAW;QACjB,MAAM,CAAC,GAAG,IAAI,CAAC;QACf,IAAI,CAAC,CAAC,KAAK,IAAI,CAAC,CAAC,KAAK;YACpB,OAAO,CAAC,CAAC,KAAK,CAAC,aAAa,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;QACxC,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS;YAC7B,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC;aAC9B;YACH,MAAM,SAAS,GAAG,GAAG,CAAC,CAAC,WAAW,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;YAClD,MAAM,SAAS,GAAG,GAAG,CAAC,CAAC,WAAW,GAAG,CAAC,CAAC,QAAQ,EAAE,CAAC;YAClD,MAAM,aAAa,GAAG,aAAa,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC;YACrD,MAAM,aAAa,GAAG,aAAa,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC;YACrD,IAAI,aAAa,KAAK,CAAC,CAAC,IAAI,aAAa,KAAK,CAAC,CAAC;gBAC9C,OAAO,aAAa,GAAG,aAAa,CAAC;iBAClC,IAAI,aAAa,KAAK,CAAC,CAAC;gBAC3B,OAAO,CAAC,CAAC,CAAC;iBACP,IAAI,aAAa,KAAK,CAAC,CAAC;gBAC3B,OAAO,CAAC,CAAC,CAAC;iBACP;gBACH,MAAM,aAAa,GAAG,aAAa,CAAC,CAAC,CAAC,QAAQ,CAAC,UAAU,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;gBACnF,MAAM,aAAa,GAAG,aAAa,CAAC,CAAC,CAAC,QAAQ,CAAC,UAAU,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;gBACnF,IAAI,aAAa,KAAK,SAAS;oBAC7B,MAAM,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC,WAAW,SAAS,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC;gBACjF,IAAI,aAAa,KAAK,SAAS;oBAC7B,MAAM,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC,WAAW,SAAS,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC;gBACjF,IAAI,aAAa,KAAK,aAAa;oBACjC,OAAO,aAAa,GAAG,aAAa,CAAC;qBAClC;oBACH,MAAM,YAAY,GAAG,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;oBACnD,MAAM,YAAY,GAAG,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;oBACnD,OAAO,YAAY,GAAG,YAAY,CAAC;iBACpC;aACF;SACF;IACH,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,KAAK,CAAC,KAAK,EAAE,CAAC,SAAS;YACvB,CAAC,IAAI,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,UAAU,EAAE,GAAG,CAAC,QAAQ;YACpF,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACxC,IAAI,CAAC,QAAQ,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,UAAU;YAClC,IAAI,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,QAAQ;YAC9B,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,GAAG,CAAC,QAAQ;YAClD,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,QAAQ;YACzC,CAAC,IAAI,CAAC,SAAS,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YAC9E,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,QAAQ;SAC5C,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,kBAAkB,GAAG,CAAC,MAAM,eAAe,CAAC,CAAC;QAC/D,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,WAAW;AACX,MAAM,OAAO,cAAe,SAAQ,QAAQ;IAC1C;;;;;;;;OAQG;IACH,YACE,CAAW,EACK,CAAS,EACT,CAAS,EACT,CAAS,EACT,SAAiB,EACjB,OAAe;QAE/B,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QANpF,MAAC,GAAD,CAAC,CAAQ;QACT,MAAC,GAAD,CAAC,CAAQ;QACT,MAAC,GAAD,CAAC,CAAQ;QACT,cAAS,GAAT,SAAS,CAAQ;QACjB,YAAO,GAAP,OAAO,CAAQ;IAGjC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,IAAI,CAAC,CAAC,IAAI,CAAC,UAAU,CAAC,QAAQ,CAAC,IAAI,IAAI,CAAC,UAAU,CAAC,QAAQ,CAAC,CAAC;YAC3D,MAAM,IAAI,KAAK,CAAC,EAAE,CAAC,CAAC;QACtB,OAAO,IAAI,cAAc,CACvB,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QACvC,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,OAAO,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QAC1C,eAAe,CAAA,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC;QACjD,YAAY,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,CAChD,CAAC;IACJ,CAAC;IAED,OAAO;QACL,OAAO,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACvC,IAAI,CAAC,WAAW,CAAC,MAAM,IAAI,CAAC;YAC5B,IAAI,CAAC,QAAQ,CAAC,MAAM,IAAI,CAAC;YACzB,IAAI,CAAC,MAAM,CAAC,MAAM,IAAI,CAAC;YACvB,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,IAAI,CAAC,KAAK,CAAC,MAAM,IAAI,CAAC;YACtB,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACrC,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YAC7B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC;YACrC,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,MAAM,IAAI,CAAC,CAAC;IACxC,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG;YACV,KAAK,CAAC,KAAK,EAAE,CAAC,YAAY,EAAE,KAAK,CAAC,WAAW;YAC7C,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACzC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACjD,IAAI,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;SAChD,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,oCAAoC,GAAG,CAAC,MAAM,SAAS,CAAC,CAAC;QAC3E,OAAO,GAAG,CAAC;IACb,CAAC;CACF;AAED,MAAM,OAAO,WAAY,SAAQ,QAAQ;CAAuB"}
|
|
@@ -15,7 +15,7 @@ export declare class PdbAtomCoords extends AtomCoordsBase implements IPdbAtomCoo
|
|
|
15
15
|
* @param charge cols: 79-80, examples: '1+', '1-'
|
|
16
16
|
*/
|
|
17
17
|
constructor(a: AtomCoordsBase, segment: string, element: string, charge: string);
|
|
18
|
-
static fromStr(
|
|
18
|
+
static fromStr(line: string): PdbAtomCoords;
|
|
19
19
|
isValid(): boolean;
|
|
20
20
|
toStr(): string;
|
|
21
21
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-pdb.d.ts","sourceRoot":"","sources":["types-pdb.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AACnE,OAAO,EAAC,cAAc,EAAE,WAAW,EAAC,MAAM,SAAS,CAAC;AAEpD,qBAAa,UAAW,SAAQ,WAAY,YAAW,WAAW;gBACpD,CAAC,EAAE,QAAQ;CAGxB;AAED,+EAA+E;AAC/E,qBAAa,aAAc,SAAQ,cAAe,YAAW,cAAc;aAQvD,OAAO,EAAE,MAAM;aACf,OAAO,EAAE,MAAM;aACf,MAAM,EAAE,MAAM;IAThC;;;;;OAKG;gBACS,CAAC,EAAE,cAAc,EACX,OAAO,EAAE,MAAM,EACf,OAAO,EAAE,MAAM,EACf,MAAM,EAAE,MAAM;IAKhC,MAAM,CAAC,OAAO,CAAC,
|
|
1
|
+
{"version":3,"file":"types-pdb.d.ts","sourceRoot":"","sources":["types-pdb.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AACnE,OAAO,EAAC,cAAc,EAAE,WAAW,EAAC,MAAM,SAAS,CAAC;AAEpD,qBAAa,UAAW,SAAQ,WAAY,YAAW,WAAW;gBACpD,CAAC,EAAE,QAAQ;CAGxB;AAED,+EAA+E;AAC/E,qBAAa,aAAc,SAAQ,cAAe,YAAW,cAAc;aAQvD,OAAO,EAAE,MAAM;aACf,OAAO,EAAE,MAAM;aACf,MAAM,EAAE,MAAM;IAThC;;;;;OAKG;gBACS,CAAC,EAAE,cAAc,EACX,OAAO,EAAE,MAAM,EACf,OAAO,EAAE,MAAM,EACf,MAAM,EAAE,MAAM;IAKhC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,aAAa;IAUlC,OAAO,IAAI,OAAO;IAOlB,KAAK,IAAI,MAAM;CAUzB"}
|
|
@@ -18,8 +18,12 @@ export class PdbAtomCoords extends AtomCoordsBase {
|
|
|
18
18
|
this.element = element;
|
|
19
19
|
this.charge = charge;
|
|
20
20
|
}
|
|
21
|
-
static fromStr(
|
|
22
|
-
|
|
21
|
+
static fromStr(line) {
|
|
22
|
+
const res = new PdbAtomCoords(AtomCoordsBase.fromStr(line),
|
|
23
|
+
/* segment */ line.slice(73 - 1, 76),
|
|
24
|
+
/* element */ line.slice(77 - 1, 78),
|
|
25
|
+
/* charge */ line.slice(79 - 1, 80));
|
|
26
|
+
return res;
|
|
23
27
|
}
|
|
24
28
|
isValid() {
|
|
25
29
|
return super.isValid() &&
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-pdb.js","sourceRoot":"","sources":["types-pdb.ts"],"names":[],"mappings":"AAIA,OAAO,EAAW,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AAGnE,MAAM,OAAO,UAAW,SAAQ,WAAW;IACzC,YAAY,CAAW;QACrB,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;IACtG,CAAC;CACF;AAED,+EAA+E;AAC/E,MAAM,OAAO,aAAc,SAAQ,cAAc;IAC/C;;;;;OAKG;IACH,YAAY,CAAiB,EACX,OAAe,EACf,OAAe,EACf,MAAc;QAE9B,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAJhC,YAAO,GAAP,OAAO,CAAQ;QACf,YAAO,GAAP,OAAO,CAAQ;QACf,WAAM,GAAN,MAAM,CAAQ;IAGhC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,
|
|
1
|
+
{"version":3,"file":"types-pdb.js","sourceRoot":"","sources":["types-pdb.ts"],"names":[],"mappings":"AAIA,OAAO,EAAW,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AAGnE,MAAM,OAAO,UAAW,SAAQ,WAAW;IACzC,YAAY,CAAW;QACrB,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;IACtG,CAAC;CACF;AAED,+EAA+E;AAC/E,MAAM,OAAO,aAAc,SAAQ,cAAc;IAC/C;;;;;OAKG;IACH,YAAY,CAAiB,EACX,OAAe,EACf,OAAe,EACf,MAAc;QAE9B,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAJhC,YAAO,GAAP,OAAO,CAAQ;QACf,YAAO,GAAP,OAAO,CAAQ;QACf,WAAM,GAAN,MAAM,CAAQ;IAGhC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,MAAM,GAAG,GAAG,IAAI,aAAa,CAC3B,cAAc,CAAC,OAAO,CAAC,IAAI,CAAC;QAC5B,aAAa,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC;QACpC,aAAa,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC;QACpC,YAAY,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CACpC,CAAC;QACF,OAAO,GAAG,CAAC;IACb,CAAC;IAEQ,OAAO;QACd,OAAO,KAAK,CAAC,OAAO,EAAE;YACpB,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,IAAI,CAAC,OAAO,CAAC,MAAM,IAAI,CAAC;YACxB,eAAe,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IACtC,CAAC;IAEQ,KAAK;QACZ,MAAM,GAAG,GAAG,CAAC,KAAK,CAAC,KAAK,EAAE,CAAC,UAAU,EAAE,QAAQ,CAAA,UAAU;YACvD,IAAI,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,WAAW;YAClC,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW;YACpC,IAAI,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,WAAW;SAClC,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,mCAAmC,GAAG,CAAC,MAAM,SAAS,CAAC,CAAC;QAC1E,OAAO,GAAG,CAAC;IACb,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-pdbqt.d.ts","sourceRoot":"","sources":["types-pdbqt.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AACnE,OAAO,EAAC,WAAW,EAAE,gBAAgB,EAAE,aAAa,EAAC,MAAM,SAAS,CAAC;AACrE,OAAO,EAAC,aAAa,EAAa,MAAM,aAAa,CAAC;AAEtD,MAAM,MAAM,cAAc,GAAG;IAC3B,QAAQ,EAAE,MAAM,CAAC;IACjB,cAAc,EAAE,MAAM,CAAC;IACvB,cAAc,EAAE,MAAM,CAAA;CACvB,CAAC;AAEF,qBAAa,YAAa,SAAQ,WAAY,YAAW,aAAa;gBACxD,CAAC,EAAE,QAAQ;IAIhB,KAAK,IAAI,WAAW;IAI3B,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,YAAY;CAG3C;AAED,mGAAmG;AACnG,qBAAa,eAAgB,SAAQ,cAAe,YAAW,gBAAgB;aAO3D,UAAU,EAAE,MAAM;aAClB,QAAQ,EAAE,MAAM;IAPlC;;;;OAIG;gBACS,CAAC,EAAE,cAAc,EACX,UAAU,EAAE,MAAM,EAClB,QAAQ,EAAE,MAAM;IAKlC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,eAAe;
|
|
1
|
+
{"version":3,"file":"types-pdbqt.d.ts","sourceRoot":"","sources":["types-pdbqt.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AACnE,OAAO,EAAC,WAAW,EAAE,gBAAgB,EAAE,aAAa,EAAC,MAAM,SAAS,CAAC;AACrE,OAAO,EAAC,aAAa,EAAa,MAAM,aAAa,CAAC;AAEtD,MAAM,MAAM,cAAc,GAAG;IAC3B,QAAQ,EAAE,MAAM,CAAC;IACjB,cAAc,EAAE,MAAM,CAAC;IACvB,cAAc,EAAE,MAAM,CAAA;CACvB,CAAC;AAEF,qBAAa,YAAa,SAAQ,WAAY,YAAW,aAAa;gBACxD,CAAC,EAAE,QAAQ;IAIhB,KAAK,IAAI,WAAW;IAI3B,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,YAAY;CAG3C;AAED,mGAAmG;AACnG,qBAAa,eAAgB,SAAQ,cAAe,YAAW,gBAAgB;aAO3D,UAAU,EAAE,MAAM;aAClB,QAAQ,EAAE,MAAM;IAPlC;;;;OAIG;gBACS,CAAC,EAAE,cAAc,EACX,UAAU,EAAE,MAAM,EAClB,QAAQ,EAAE,MAAM;IAKlC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,MAAM,GAAG,eAAe;IAS7C,yBAAyB,CAAC,IAAI,aAAa,IAAI,MAAM,CAEpD;IAGD,OAAO,IAAI,OAAO;IAMlB,KAAK,IAAI,aAAa;IAKtB,KAAK,IAAI,MAAM;CAShB"}
|
|
@@ -26,16 +26,6 @@ export class PdbqtAtomCoords extends AtomCoordsBase {
|
|
|
26
26
|
static fromStr(line) {
|
|
27
27
|
const res = new PdbqtAtomCoords(AtomCoordsBase.fromStr(line),
|
|
28
28
|
/* partCharge */ parseFloat(line.slice(71 - 1, 76)), `${line.slice(78 - 1, 79).trim()}`);
|
|
29
|
-
// if (!res.atomName && res.atomType.startsWith(res.atomElement) && res.atomType.length > res.atomElement.length) {
|
|
30
|
-
// const atomName = res.atomType.replace(new RegExp(`^${res.atomElement}`), '');
|
|
31
|
-
// res = new PdbqtAtomCoords(
|
|
32
|
-
// new AtomCoordsBase(
|
|
33
|
-
// new AtomBase(res, res.number, res.atomElement,
|
|
34
|
-
// atomName /* replacing res.atomName*/,
|
|
35
|
-
// res.altLoc, res.resName, res.chain, res.resNumber, res.insCode),
|
|
36
|
-
// res.x, res.y, res.z, res.occupancy, res.bFactor),
|
|
37
|
-
// res.partCharge, res.atomType);
|
|
38
|
-
// }
|
|
39
29
|
return res;
|
|
40
30
|
}
|
|
41
31
|
/** cols: 71-76 f:+5.3 */ get partChargeStr() {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types-pdbqt.js","sourceRoot":"","sources":["types-pdbqt.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AAEnE,OAAO,EAAC,aAAa,EAAE,UAAU,EAAC,MAAM,aAAa,CAAC;AAQtD,MAAM,OAAO,YAAa,SAAQ,WAAW;IAC3C,YAAY,CAAW;QACrB,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;IACtG,CAAC;IAEM,KAAK;QACV,OAAO,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;IAC9B,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,OAAO,IAAI,YAAY,CAAC,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC;IAClD,CAAC;CACF;AAED,mGAAmG;AACnG,MAAM,OAAO,eAAgB,SAAQ,cAAc;IACjD;;;;OAIG;IACH,YAAY,CAAiB,EACX,UAAkB,EAClB,QAAgB;QAEhC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAHhC,eAAU,GAAV,UAAU,CAAQ;QAClB,aAAQ,GAAR,QAAQ,CAAQ;IAGlC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,MAAM,GAAG,GAAG,IAAI,eAAe,CAC7B,cAAc,CAAC,OAAO,CAAC,IAAI,CAAC;QAC5B,gBAAgB,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EACnD,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,CACnC,CAAC;QACF,
|
|
1
|
+
{"version":3,"file":"types-pdbqt.js","sourceRoot":"","sources":["types-pdbqt.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,QAAQ,EAAE,cAAc,EAAE,WAAW,EAAC,MAAM,cAAc,CAAC;AAEnE,OAAO,EAAC,aAAa,EAAE,UAAU,EAAC,MAAM,aAAa,CAAC;AAQtD,MAAM,OAAO,YAAa,SAAQ,WAAW;IAC3C,YAAY,CAAW;QACrB,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;IACtG,CAAC;IAEM,KAAK;QACV,OAAO,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;IAC9B,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,OAAO,IAAI,YAAY,CAAC,QAAQ,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC;IAClD,CAAC;CACF;AAED,mGAAmG;AACnG,MAAM,OAAO,eAAgB,SAAQ,cAAc;IACjD;;;;OAIG;IACH,YAAY,CAAiB,EACX,UAAkB,EAClB,QAAgB;QAEhC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,SAAS,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC;QAHhC,eAAU,GAAV,UAAU,CAAQ;QAClB,aAAQ,GAAR,QAAQ,CAAQ;IAGlC,CAAC;IAED,MAAM,CAAC,OAAO,CAAC,IAAY;QACzB,MAAM,GAAG,GAAG,IAAI,eAAe,CAC7B,cAAc,CAAC,OAAO,CAAC,IAAI,CAAC;QAC5B,gBAAgB,CAAC,UAAU,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,EACnD,GAAG,IAAI,CAAC,KAAK,CAAC,EAAE,GAAG,CAAC,EAAE,EAAE,CAAC,CAAC,IAAI,EAAE,EAAE,CACnC,CAAC;QACF,OAAO,GAAG,CAAC;IACb,CAAC;IAED,yBAAyB,CAAC,IAAI,aAAa;QACzC,OAAO,GAAG,IAAI,CAAC,UAAU,IAAI,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,GAAG,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,CAAC;IAC3E,CAAC;IAED,4CAA4C;IAC5C,OAAO;QACL,OAAO,KAAK,CAAC,OAAO,EAAE;YACpB,IAAI,CAAC,aAAa,CAAC,MAAM,IAAI,CAAC;YAC9B,IAAI,CAAC,QAAQ,CAAC,MAAM,IAAI,CAAC,CAAC;IAC9B,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG,IAAI,aAAa,CAAC,IAAI,EAAE,EAAE,EAAE,IAAI,CAAC,WAAW,CAAC,eAAe,EAAE,EAAE,CAAC,CAAC;QAC9E,OAAO,GAAG,CAAC;IACb,CAAC;IAED,KAAK;QACH,MAAM,GAAG,GAAG,CAAC,KAAK,CAAC,KAAK,EAAE,CAAC,UAAU,EAAE,MAAM,CAAC,WAAW;YACvD,IAAI,CAAC,aAAa,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,UAAU,EAAE,GAAG,CAAC,QAAQ;YACvD,IAAI,CAAC,QAAQ,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,WAAW;SACpC,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACX,IAAI,GAAG,CAAC,MAAM,KAAK,EAAE;YACnB,MAAM,IAAI,KAAK,CAAC,qCAAqC,GAAG,CAAC,MAAM,SAAS,CAAC,CAAC;QAC5E,OAAO,GAAG,CAAC;IACb,CAAC;CACF"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAIA,MAAM,WAAW,SAAS;IACxB,IAAI,MAAM,IAAI,MAAM,CAAC;IACrB,IAAI,WAAW,IAAI,MAAM,CAAC;IAC1B,IAAI,QAAQ,IAAI,MAAM,CAAC;IACvB,IAAI,MAAM,IAAI,MAAM,CAAC;IACrB,IAAI,OAAO,IAAI,MAAM,CAAC;IACtB,IAAI,KAAK,IAAI,MAAM,CAAC;IACpB,IAAI,SAAS,IAAI,MAAM,CAAC;IACxB,IAAI,OAAO,IAAI,MAAM,CAAC;IAEtB,KAAK,IAAI,MAAM,CAAC;CACjB;AAED,MAAM,WAAW,QAAS,SAAQ,SAAS;CAAG;AAE9C,MAAM,WAAW,WAAY,SAAQ,SAAS;IAC5C,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,SAAS,IAAI,MAAM,CAAC;IACxB,IAAI,OAAO,IAAI,MAAM,CAAC;CACvB;AAID,MAAM,WAAW,YAAa,SAAQ,SAAS;CAC9C;AAED,MAAM,WAAW,cAAe,SAAQ,YAAY,EAAE,WAAW;CAAG;AAEpE,MAAM,WAAW,WAAY,SAAQ,YAAY,EAAE,QAAQ;CAAG;AAI9D,MAAM,WAAW,cAAe,SAAQ,SAAS;IAC/C,KAAK,IAAI,YAAY,CAAC;CACvB;AAED,MAAM,WAAW,gBAAiB,SAAQ,cAAc,EAAE,WAAW;IACnE,KAAK,IAAI,cAAc,CAAC;CACzB;AAED,MAAM,WAAW,aAAc,SAAQ,cAAc,EAAE,QAAQ;IAC7D,KAAK,IAAI,WAAW,CAAC;CACtB"}
|
|
1
|
+
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAIA,MAAM,WAAW,SAAS;IACxB,IAAI,MAAM,IAAI,MAAM,CAAC;IACrB,IAAI,WAAW,IAAI,MAAM,CAAC;IAC1B,IAAI,QAAQ,IAAI,MAAM,CAAC;IACvB,IAAI,MAAM,IAAI,MAAM,CAAC;IACrB,IAAI,OAAO,IAAI,MAAM,CAAC;IACtB,IAAI,KAAK,IAAI,MAAM,CAAC;IACpB,IAAI,SAAS,IAAI,MAAM,CAAC;IACxB,IAAI,OAAO,IAAI,MAAM,CAAC;IAEtB,OAAO,CAAC,CAAC,EAAE,SAAS,GAAG,GAAG,CAAC;IAC3B,KAAK,IAAI,MAAM,CAAC;CACjB;AAED,MAAM,WAAW,QAAS,SAAQ,SAAS;CAAG;AAE9C,MAAM,WAAW,WAAY,SAAQ,SAAS;IAC5C,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,CAAC,IAAI,MAAM,CAAC;IAChB,IAAI,SAAS,IAAI,MAAM,CAAC;IACxB,IAAI,OAAO,IAAI,MAAM,CAAC;CACvB;AAID,MAAM,WAAW,YAAa,SAAQ,SAAS;CAC9C;AAED,MAAM,WAAW,cAAe,SAAQ,YAAY,EAAE,WAAW;CAAG;AAEpE,MAAM,WAAW,WAAY,SAAQ,YAAY,EAAE,QAAQ;CAAG;AAI9D,MAAM,WAAW,cAAe,SAAQ,SAAS;IAC/C,KAAK,IAAI,YAAY,CAAC;CACvB;AAED,MAAM,WAAW,gBAAiB,SAAQ,cAAc,EAAE,WAAW;IACnE,KAAK,IAAI,cAAc,CAAC;CACzB;AAED,MAAM,WAAW,aAAc,SAAQ,cAAc,EAAE,QAAQ;IAC7D,KAAK,IAAI,WAAW,CAAC;CACtB"}
|