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update schema with stricter checks. no need to bond-ids, angle-ids etc.

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This commit is contained in:
Axel Kohlmeyer
2025-05-23 23:00:50 -04:00
parent 61d3759d6b
commit 018342afc8
1 changed files with 64 additions and 149 deletions
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213
tools/json/molecule-schema.json
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@ -3,58 +3,46 @@
"$id": "https://download.lammps.org/json/molecule-schema.json",
"type": "object",
"properties": {
"application": { "enum": ["LAMMPS"]},
"format": {"enum": ["molecule"]},
"application": {
"type": "string",
"const": "LAMMPS"
},
"format": {
"type": "string",
"const": "molecule"
},
"revision": {
"type": "integer",
"minimum": 1,
"maximum": 1
},
"title": {"type": "string"},
"docs": {"type": "string"},
"schema": {"type": "string"},
"units": {
"enum": ["lj", "real", "metal", "si", "cgs", "electron", "micro", "nano" ]
},
"com": {"type": "array",
"prefixItems": [
{"type": "number"},
{"type": "number"},
{"type": "number"}
],
"items": false
"items": { "type": "number"},
"minItems": 3,
"maxItems": 3
},
"masstotal": {"type": "number"},
"body": {"type": "array",
"prefixItems": [
{"type": "integer"},
{"type": "integer"}
],
"items": false
"items": { "type": "integer"},
"minItems": 2,
"maxItems": 2
},
"inertia": {"type": "array",
"prefixItems": [
{"type": "number"},
{"type": "number"},
{"type": "number"},
{"type": "number"},
{"type": "number"},
{"type": "number"}
],
"items": false
},
"items": { "type": "number"},
"minItems": 6,
"maxItems": 6
},
"coords": {
"type": "object",
"properties": {
"format": {
"type": "array",
"prefixItems": [
{"enum": ["atom-id"]},
{"enum": ["x"]},
{"enum": ["y"]},
{"enum": ["z"]}
],
"items": false
"const": ["atom-id", "x", "y", "z"]
},
"data": {
"type": "array",
@ -76,9 +64,7 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["atom-id", "type"]
},
"data": {
"type": "array",
@ -98,17 +84,17 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["atom-id", "molecule-id"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"type": "integer"
},
"minItems": 2,
"maxItems": 2
}
}
}
@ -118,17 +104,17 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["atom-id", "charge"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"prefixItems": [
{"type": "integer"},
{"type": "number"}
],
"items": false
}
}
}
@ -138,17 +124,18 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["bond-type", "atom1", "atom2"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"prefixItems": [
{"type": ["integer", "string"]},
{"type": "integer"},
{"type": "integer"}
],
"items": false
}
}
}
@ -158,17 +145,19 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["angle-type", "atom1", "atom2", "atom3"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"prefixItems": [
{"type": ["integer", "string"]},
{"type": "integer"},
{"type": "integer"},
{"type": "integer"}
],
"items": false
}
}
}
@ -178,17 +167,20 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"prefixItems": [
{"type": ["integer", "string"]},
{"type": "integer"},
{"type": "integer"},
{"type": "integer"},
{"type": "integer"}
],
"items": false
}
}
}
@ -198,97 +190,20 @@
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
"const": ["improper-type", "atom1", "atom2", "atom3", "atom4"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
}
},
"fragments": {
"type": "object",
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
}
},
"diameters": {
"type": "object",
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
}
},
"dipoles": {
"type": "object",
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
}
}
}
},
"masses": {
"type": "object",
"properties": {
"format": {
"type": "array",
"items": {
"type": "string"
}
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
"prefixItems": [
{"type": ["integer", "string"]},
{"type": "integer"},
{"type": "integer"},
{"type": "integer"},
{"type": "integer"}
],
"items": false
}
}
}