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Merge pull request #38 from manufac-analytics/qur786/#37Modify-type-d…
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…efinition-in-headers.ts

modify type definition in headers.ts
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@qur786
qur786 authored Sep 3, 2021
2 parents e604fcd + 1aaed00 commit 55ddeec
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Showing 3 changed files with 43 additions and 53 deletions.
20 changes: 10 additions & 10 deletions src/headers.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -110,7 +110,7 @@ export const ATOM_EL_LEN = 6; // length of ASCIIZ element symbol field
export const NUM_H_ISOTOPES = 3; // number of hydrogen isotopes: protium, D, T
export const ISOTOPIC_SHIFT_FLAG = 10000; // add to isotopic mass if isotopic_mass = (isotopic mass - average atomic mass) /* (isotopic mass - average atomic mass) */
export const ISOTOPIC_SHIFT_MAX = 100; // max abs(isotopic mass - average atomic mass)

export const MAX_ARRAY_SIZE = 999; // to create array with huge size
export type MAXVALTuple = [
number,
number,
Expand Down Expand Up @@ -592,8 +592,8 @@ export interface INCHIStereo0D {
// }inchi_Input;

export const inchi_Input = NAPIStructType({
atom: NAPIArrayType(inchi_Atom, 999),
stereo0D: NAPIArrayType(inchi_Stereo0D, 999),
atom: NAPIArrayType(inchi_Atom, MAX_ARRAY_SIZE),
stereo0D: NAPIArrayType(inchi_Stereo0D, MAX_ARRAY_SIZE),
szOptions: refNAPI.types.CString,
num_atoms: refNAPI.types.short,
num_stereo0D: refNAPI.types.short,
Expand Down Expand Up @@ -728,7 +728,7 @@ export interface INCHIInputPolymerUnit {
// } inchi_Input_Polymer;

export const inchi_Input_Polymer = NAPIStructType({
units: NAPIArrayType(refNAPI.refType(inchi_Input_PolymerUnit), 999),
units: NAPIArrayType(refNAPI.refType(inchi_Input_PolymerUnit), MAX_ARRAY_SIZE),
n: refNAPI.types.int,
});
export interface INCHIInputPolymer {
Expand Down Expand Up @@ -788,13 +788,13 @@ export const inchi_Input_V3000 = NAPIStructType({
n_collections: refNAPI.types.int,
n_non_haptic_bonds: refNAPI.types.int,
n_haptic_bonds: refNAPI.types.int,
lists_haptic_bonds: NAPIArrayType(refNAPI.types.int, 999),
lists_haptic_bonds: NAPIArrayType(refNAPI.types.int, MAX_ARRAY_SIZE),
n_steabs: refNAPI.types.int,
lists_steabs: NAPIArrayType(NAPIArrayType(refNAPI.types.int, 999), 999),
lists_steabs: NAPIArrayType(NAPIArrayType(refNAPI.types.int, MAX_ARRAY_SIZE), MAX_ARRAY_SIZE),
n_sterel: refNAPI.types.int,
lists_sterel: NAPIArrayType(NAPIArrayType(refNAPI.types.int, 999), 999),
lists_sterel: NAPIArrayType(NAPIArrayType(refNAPI.types.int, MAX_ARRAY_SIZE), MAX_ARRAY_SIZE),
n_sterac: refNAPI.types.int,
lists_sterac: NAPIArrayType(NAPIArrayType(refNAPI.types.int, 999), 999),
lists_sterac: NAPIArrayType(NAPIArrayType(refNAPI.types.int, MAX_ARRAY_SIZE), MAX_ARRAY_SIZE),
});
export interface INCHIInputV3000 {
nNonStartAtoms: number;
Expand Down Expand Up @@ -870,8 +870,8 @@ export interface INCHIInputV3000 {
// } inchi_InputEx;

export const inchi_InputEx = NAPIStructType({
atom: NAPIArrayType(inchi_Atom, 999),
Stereo0D: NAPIArrayType(inchi_Stereo0D, 999),
atom: NAPIArrayType(inchi_Atom, MAX_ARRAY_SIZE),
stereo0D: NAPIArrayType(inchi_Stereo0D, MAX_ARRAY_SIZE),
szOptions: refNAPI.types.CString,
num_atoms: refNAPI.types.short,
num_stereo0D: refNAPI.types.short,
Expand Down
18 changes: 3 additions & 15 deletions tests/api.test.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -23,11 +23,7 @@ describe("test api wrapped ffis functions", () => {
test("Check if GetStructFromINCHI method is working properly", () => {
const {
status,
data: {
atom,
szMessage,
szLog,
},
data: { atom, szMessage, szLog },
} = GetStructFromINCHI("InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3");
expect(status).toBe(0);
expect(atom.length).toBe(0);
Expand All @@ -38,11 +34,7 @@ describe("test api wrapped ffis functions", () => {
test("Check if GetStructFromINCHIEx method is working properly", () => {
const {
status,
data: {
atom,
szMessage,
szLog,
},
data: { atom, szMessage, szLog },
} = GetStructFromINCHIEx("InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3");
expect(status).toBe(0);
expect(atom.length).toBe(0);
Expand All @@ -53,11 +45,7 @@ describe("test api wrapped ffis functions", () => {
test("Check if GetStructFromStdINCHI method is working properly", () => {
const {
status,
data: {
atom,
szMessage,
szLog,
},
data: { atom, szMessage, szLog },
} = GetStructFromStdINCHI("InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3");
expect(status).toBe(0);
expect(atom.length).toBe(0);
Expand Down
58 changes: 30 additions & 28 deletions tests/headers.test.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -81,26 +81,30 @@ describe("test inchi headers", () => {
* Instantiate inchi_Input
*/
const inchiInput = new inchi_Input({
atom: [new inchi_Atom({
x: 1.1,
y: 2.2,
z: 3.3,
neighbor: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
bond_type: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
bond_stereo: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
elname: [1, 2, 3, 4, 5, 6],
num_bonds: 3,
num_iso_H: [1, 2, 3, 4],
isotopic_mass: 10,
radical: 2,
charge: -2,
})],
stereo0D: [new inchi_Stereo0D({
neighbor: [1, 2, 3, 4],
central_atom: 1,
type: 1,
parity: 1,
})],
atom: [
new inchi_Atom({
x: 1.1,
y: 2.2,
z: 3.3,
neighbor: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
bond_type: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
bond_stereo: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20],
elname: [1, 2, 3, 4, 5, 6],
num_bonds: 3,
num_iso_H: [1, 2, 3, 4],
isotopic_mass: 10,
radical: 2,
charge: -2,
}),
],
stereo0D: [
new inchi_Stereo0D({
neighbor: [1, 2, 3, 4],
central_atom: 1,
type: 1,
parity: 1,
}),
],
szOptions: "some-string",
num_atoms: 32767,
num_stereo0D: -32768,
Expand Down Expand Up @@ -217,15 +221,15 @@ describe("test inchi headers", () => {
*/
const inchiInputEx = new inchi_InputEx({
atom: [new inchi_Atom()],
Stereo0D: [new inchi_Stereo0D()],
stereo0D: [new inchi_Stereo0D()],
szOptions: "some-string",
num_atoms: 11,
num_stereo0D: 13,
polymer: new inchi_Input_Polymer().ref(),
v3000: new inchi_Input_V3000().ref(),
});
expect(inchiInputEx.atom[0].x).toBe(0);
expect(inchiInputEx.Stereo0D[0].parity).toBe(0);
expect(inchiInputEx.stereo0D[0].parity).toBe(0);
expect(inchiInputEx.szOptions).toBe("some-string");
expect(inchiInputEx.num_atoms).toBe(11);
expect(inchiInputEx.num_stereo0D).toBe(13);
Expand Down Expand Up @@ -267,7 +271,7 @@ describe("test inchi headers", () => {
*/
const inchiOutputStruct = new inchi_OutputStruct({
atom: [new inchi_Atom()],
Stereo0D: [new inchi_Stereo0D()],
stereo0D: [new inchi_Stereo0D()],
num_atoms: 1,
num_stereo0D: 2,
szMessage: "some-string",
Expand All @@ -278,8 +282,7 @@ describe("test inchi headers", () => {
],
});
expect(inchiOutputStruct.atom[0].x).toBe(0);
// compiler doesn't seem to read the value of inchiOutputStruct.Stereo0D
expect(inchiOutputStruct.Stereo0D[0].parity).toBe(0);
expect(inchiOutputStruct.stereo0D[0].parity).toBe(0);
expect(inchiOutputStruct.num_atoms).toBe(1);
expect(inchiOutputStruct.num_stereo0D).toBe(2);
expect(inchiOutputStruct.szMessage).toBe("some-string");
Expand All @@ -293,7 +296,7 @@ describe("test inchi headers", () => {
*/
const inchiOutputStructEx = new inchi_OutputStructEx({
atom: [new inchi_Atom()],
Stereo0D: [new inchi_Stereo0D()],
stereo0D: [new inchi_Stereo0D()],
num_atoms: 1,
num_stereo0D: 2,
szMessage: "some-string",
Expand All @@ -306,8 +309,7 @@ describe("test inchi headers", () => {
v3000: new inchi_Input_V3000().ref(),
});
expect(inchiOutputStructEx.atom[0].x).toBe(0);
// compiler doesn't seem to read the value of inchiOutputStruct.Stereo0D
expect(inchiOutputStructEx.Stereo0D[0].parity).toBe(0);
expect(inchiOutputStructEx.stereo0D[0].parity).toBe(0);
expect(inchiOutputStructEx.num_atoms).toBe(1);
expect(inchiOutputStructEx.num_stereo0D).toBe(2);
expect(inchiOutputStructEx.szMessage).toBe("some-string");
Expand Down

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