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Robots and typo NO_JIRA
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scripts/voids_search/Readme.md

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Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@ python void_search.py
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```
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or by launching from the CSD Python API dropdown in Mercury. If Launching from Mercury, put the script, with the accompanying search_result_template.html file, in your /mercury/scripts folder,
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or use the options dialog to "Add Location" to where you have saved the script. When the script is run, it will launch a dailog box with properties to search on, and spaces to fill in queries.
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or use the options dialog to "Add Location" to where you have saved the script. When the script is run, it will launch a dialog box with properties to search on, and spaces to fill in queries.
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These query boxes accept values like "200-300" or ">5" to constrain the search. A .tsv file is written with the search results, and the table is displayed in the Data Analysis tab; non-Ascii
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characters in chemical names will be deleted.
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A .gcd file of refcodes in the search results is also written, and read into Mercury

scripts/voids_search/voids_search.py

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -177,30 +177,30 @@ def run_search(interface=None):
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TNS = TextNumericSearch()
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if void_search_dict.get("total_surface_area", False):
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tsa = query_string_to_tuple(void_search_dict["total_surface_area"], 10000.0)
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query_report += f"Pore Total Surface Area (&#8491;^2) {round(tsa[0],1)}-{round(tsa[1],1)} <br>"
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tsa = query_string_to_tuple(void_search_dict["total_surface_area"], 10000.0)
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query_report += f"Pore Total Surface Area (&#8491;^2) {round(tsa[0],1)}-{round(tsa[1],1)} <br>"
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TNS.add_pore_analysis_total_surface_area(tsa)
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if void_search_dict.get("total_geometric_volume", False):
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tgv = query_string_to_tuple(void_search_dict["total_geometric_volume"], 100000.0)
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query_report += f"Pore Total Geometric Volume (&#8491;^3): {round(tgv[0],1)}-{round(tgv[1],1)} <br>"
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query_report += f"Pore Total Geometric Volume (&#8491;^3): {round(tgv[0],1)}-{round(tgv[1],1)} <br>"
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TNS.add_pore_analysis_total_geometric_volume(tgv)
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if void_search_dict.get("pore_limiting_diameter", False):
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pld = query_string_to_tuple(void_search_dict["pore_limiting_diameter"], 200.0)
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query_report += f"Pore Limiting Diameter (&#8491;): {round(pld[0],2)}-{round(pld[1],2)} <br>"
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query_report += f"Pore Limiting Diameter (&#8491;): {round(pld[0],2)}-{round(pld[1],2)} <br>"
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TNS.add_pore_analysis_pore_limiting_diameter(pld)
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if void_search_dict.get("max_pore_diameter", False):
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pmd = query_string_to_tuple(void_search_dict["max_pore_diameter"], 200.0)
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query_report += f"Pore Maximum Diameter (&#8491;): {round(pmd[0],2)}-{round(pmd[1],2)} <br>"
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query_report += f"Pore Maximum Diameter (&#8491;): {round(pmd[0],2)}-{round(pmd[1],2)} <br>"
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TNS.add_pore_analysis_max_pore_diameter(pmd)
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if void_search_dict.get("num_percolated_dimensions", False):
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npd = query_string_to_tuple(void_search_dict["num_percolated_dimensions"],3.1)
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low, high = int(round(npd[0],0)), int(round(npd[1],0))
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npd = query_string_to_tuple(void_search_dict["num_percolated_dimensions"], 3.1)
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low, high = int(round(npd[0], 0)), int(round(npd[1], 0))
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range_text = f"{low}-{high}" if low != high else high
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query_report += f"Number of Percolated Dimensions: {range_text} <br>"
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query_report += f"Number of Percolated Dimensions: {range_text} <br>"
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TNS.add_pore_analysis_num_percolated_dimensions(npd)
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hits = TNS.search()

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