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Notice multiple solutions in analyze-log
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libtbx/langchain/langchain_tools.py

Lines changed: 6 additions & 3 deletions
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@@ -69,9 +69,12 @@ def get_log_map_prompt() -> PromptTemplate:
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**Instructions:**
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1. **Identify Key Steps:** Look for lines that indicate the start or end of a major computational step (e.g., "Starting AlphaFold prediction", "Docking model", "Rebuilding model").
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2. **Extract File Names:** List any input files that mentioned (`.pdb`, `.cif`, `.seq`, `.fasta`, `.mtz`, `.ccp4`). List any output files that are actually written out (ignore output files that are not written out). Ignore `.dat` files. Be sure to capture all output file names that contain the text `overall_best` as these are generally the current best result files.
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3. **Capture Metrics:** Record any specific numbers or metrics reported, especially map-model correlation coefficients (CC), resolution estimates, scores, LLG values, TFZ values, and R values. Try to find and report the final values,
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refined values if available. If there are multiple solutions, report final
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or refined values for each.
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3. **Capture Metrics:** Record any specific numbers or metrics reported,
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especially map-model correlation coefficients (CC), resolution estimates,
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scores, LLG values, TFZ values, and R values. Try to find and report
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the final values, refined values if available. Notice whether there
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was a single solution or multiple solutions. If there are multiple
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solutions, report final or refined values for each.
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4. **Identify X-ray vs CryoEM data** Notice whether the data are X-ray
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crystallography data (typically mtz files) or cryo-EM data (typically
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mrc or ccp4 files).

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