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support special:counts section for JSON data, only special:bonds missing

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Axel Kohlmeyer
2025-06-20 23:05:03 -04:00
parent 67582ebf14
commit 95fb6c75d2
2 changed files with 187 additions and 3 deletions
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45
tools/json/molecule-schema.json
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@ -296,6 +296,51 @@
},
"required": ["format", "data"]
},
"special": {
"type": "object",
"properties": {
"counts" : {
"type": "object",
"properties": {
"format": {
"type": "array",
"const": ["atom-id", "n12", "n13", "n14"]
},
"data": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "integer"
},
"minItems": 4,
"maxItems": 4
}
}
},
"required": ["format", "data"]
},
"bonds" : {
"type": "object",
"properties": {
"format": {
"type": "array",
"const": ["atom-id", "atom-id-list"]
},
"data": {
"type": "array",
"items": {
"type": ["integer", "array"],
"minItems": 1
}
}
},
"required": ["format", "data"]
}
},
"required": ["counts", "bonds"]
},
"shake": {
"type": "object",
"properties": {