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libcifpp
Commit 535ea566 by maarten
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fix buster parser 

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@382 a1961a4f-ab94-4bcc-80e8-33b5a54de466
parent e095d3bf
Showing with 7 additions and 7 deletions
src/PDB2CifRemark3.cpp
...@@ -46,7 +46,7 @@ const TemplateLine kBusterTNT_Template[] = { ...@@ -46,7 +46,7 @@ const TemplateLine kBusterTNT_Template[] = {
/* 6 */ { R"(FIT TO DATA USED IN REFINEMENT\.)", 1 }, /* 6 */ { R"(FIT TO DATA USED IN REFINEMENT\.)", 1 },
/* 7 */ { R"(CROSS-VALIDATION METHOD :\s+(.+?))", 1, "refine", { "pdbx_ls_cross_valid_method" } }, /* 7 */ { R"(CROSS-VALIDATION METHOD :\s+(.+?))", 1, "refine", { "pdbx_ls_cross_valid_method" } },
/* 8 */ { R"(FREE R VALUE TEST SET SELECTION :\s+(.+?))", 1, "refine", { "pdbx_R_Free_selection_details" } }, /* 8 */ { R"(FREE R VALUE TEST SET SELECTION :\s+(.+?))", 1, "refine", { "pdbx_R_Free_selection_details" } },
/* 9 */ { R"(R VALUE \(WORKING \+ TEST SET\) :\s+(.+?))", 1, "refine", { "ls_R_factor_obs" } }, /* 9 */ { R"(R VALUE \(WORKING ?\+ ?TEST SET\) :\s+(.+?))", 1, "refine", { "ls_R_factor_obs" } },
/* 10 */ { R"(R VALUE \(WORKING SET\) :\s+(.+?))", 1, "refine", { "ls_R_factor_R_work" } }, /* 10 */ { R"(R VALUE \(WORKING SET\) :\s+(.+?))", 1, "refine", { "ls_R_factor_R_work" } },
/* 11 */ { R"(FREE R VALUE :\s+(.+?))", 1, "refine", { "ls_R_factor_R_free" } }, /* 11 */ { R"(FREE R VALUE :\s+(.+?))", 1, "refine", { "ls_R_factor_R_free" } },
/* 12 */ { R"(FREE R VALUE TEST SET SIZE \(%\) :\s+(.+?))", 1, "refine", { "ls_percent_reflns_R_free" } }, /* 12 */ { R"(FREE R VALUE TEST SET SIZE \(%\) :\s+(.+?))", 1, "refine", { "ls_percent_reflns_R_free" } },
...@@ -54,11 +54,11 @@ const TemplateLine kBusterTNT_Template[] = { ...@@ -54,11 +54,11 @@ const TemplateLine kBusterTNT_Template[] = {
/* 14 */ { R"(ESTIMATED ERROR OF FREE R VALUE :\s+(.+?))", 1, "refine", { "ls_R_factor_R_free_error" } }, /* 14 */ { R"(ESTIMATED ERROR OF FREE R VALUE :\s+(.+?))", 1, "refine", { "ls_R_factor_R_free_error" } },
/* 15 */ { R"(FIT IN THE HIGHEST RESOLUTION BIN\.)", 1 }, /* 15 */ { R"(FIT IN THE HIGHEST RESOLUTION BIN\.)", 1 },
/* 16 */ { R"(TOTAL NUMBER OF BINS USED :\s+(.+?))", 1, "refine_ls_shell", { "pdbx_total_number_of_bins_used" } }, /* 16 */ { R"(TOTAL NUMBER OF BINS USED :\s+(.+?))", 1, "refine_ls_shell", { "pdbx_total_number_of_bins_used" } },
/* 17 */ { R"(BIN RESOLUTION RANGE HIGH \(ANGSTROMS\) :\s+(.+?))", 1, "refine_ls_shell", { "d_res_high" } }, /* 17 */ { R"(BIN RESOLUTION RANGE HIGH \(A(?:NGSTROMS)?\) :\s+(.+?))", 1, "refine_ls_shell", { "d_res_high" } },
/* 18 */ { R"(BIN RESOLUTION RANGE LOW \(ANGSTROMS\) :\s+(.+?))", 1, "refine_ls_shell", { "d_res_low" } }, /* 18 */ { R"(BIN RESOLUTION RANGE LOW \(A(?:NGSTROMS)?\) :\s+(.+?))", 1, "refine_ls_shell", { "d_res_low" } },
/* 19 */ { R"(BIN COMPLETENESS \(WORKING\+TEST\) \(%\) :\s+(.+?))", 1, "refine_ls_shell", { "percent_reflns_obs" } }, /* 19 */ { R"(BIN COMPLETENESS \(WORKING\+TEST\) \(%\) :\s+(.+?))", 1, "refine_ls_shell", { "percent_reflns_obs" } },
/* 20 */ { R"(REFLECTIONS IN BIN \(WORKING \+ TEST SET\) :\s+(.+?))", 1, "refine_ls_shell", { "number_reflns_all" } }, /* 20 */ { R"(REFLECTIONS IN BIN \(WORKING ?\+ ?TEST(?: SET)?\) :\s+(.+?))", 1, "refine_ls_shell", { "number_reflns_all" } },
/* 21 */ { R"(BIN R VALUE \(WORKING \+ TEST SET\) :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_all" } }, /* 21 */ { R"(BIN R VALUE \(WORKING ?\+ ?TEST(?: SET)?\) :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_all" } },
/* 22 */ { R"(REFLECTIONS IN BIN \(WORKING SET\) :\s+(.+?))", 1, "refine_ls_shell", { "number_reflns_R_work" } }, /* 22 */ { R"(REFLECTIONS IN BIN \(WORKING SET\) :\s+(.+?))", 1, "refine_ls_shell", { "number_reflns_R_work" } },
/* 23 */ { R"(BIN R VALUE \(WORKING SET\) :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_R_work" } }, /* 23 */ { R"(BIN R VALUE \(WORKING SET\) :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_R_work" } },
/* 24 */ { R"(BIN FREE R VALUE :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_R_free" } }, /* 24 */ { R"(BIN FREE R VALUE :\s+(.+?))", 1, "refine_ls_shell", { "R_factor_R_free" } },
...@@ -87,7 +87,7 @@ const TemplateLine kBusterTNT_Template[] = { ...@@ -87,7 +87,7 @@ const TemplateLine kBusterTNT_Template[] = {
/* 47 */ { R"(DPI \(BLOW EQ-9\) BASED ON FREE R VALUE \(A\) :\s+(.+?))", 1, "refine", { "pdbx_overall_SU_R_free_Blow_DPI" } }, /* 47 */ { R"(DPI \(BLOW EQ-9\) BASED ON FREE R VALUE \(A\) :\s+(.+?))", 1, "refine", { "pdbx_overall_SU_R_free_Blow_DPI" } },
/* 48 */ { R"(DPI \(CRUICKSHANK\) BASED ON R VALUE \(A\) :\s+(.+?))", 1, "refine", { "overall_SU_R_Cruickshank_DPI" } }, /* 48 */ { R"(DPI \(CRUICKSHANK\) BASED ON R VALUE \(A\) :\s+(.+?))", 1, "refine", { "overall_SU_R_Cruickshank_DPI" } },
/* 49 */ { R"(DPI \(CRUICKSHANK\) BASED ON FREE R VALUE \(A\) :\s+(.+?))", 1, "refine", { "pdbx_overall_SU_R_free_Cruickshank_DPI" } }, /* 49 */ { R"(DPI \(CRUICKSHANK\) BASED ON FREE R VALUE \(A\) :\s+(.+?))", 1, "refine", { "pdbx_overall_SU_R_free_Cruickshank_DPI" } },
/* 50 */ { R"(REFERENCES: BLOW, D\. \(2002\) ACTA CRYST D58, 792-797 CRUICKSHANK, D\.W\.J\. \(1999\) ACTA CRYST D55, 583-601)", 1 }, /* 50 */ { R"(REFERENCES: BLOW.+)", 1 },
/* 51 */ { R"(CORRELATION COEFFICIENTS\.)", 1 }, /* 51 */ { R"(CORRELATION COEFFICIENTS\.)", 1 },
/* 52 */ { R"(CORRELATION COEFFICIENT FO-FC :\s+(.+?))", 1, "refine", { "correlation_coeff_Fo_to_Fc" } }, /* 52 */ { R"(CORRELATION COEFFICIENT FO-FC :\s+(.+?))", 1, "refine", { "correlation_coeff_Fo_to_Fc" } },
/* 53 */ { R"(CORRELATION COEFFICIENT FO-FC FREE :\s+(.+?))", 1, "refine", { "correlation_coeff_Fo_to_Fc_free" } }, /* 53 */ { R"(CORRELATION COEFFICIENT FO-FC FREE :\s+(.+?))", 1, "refine", { "correlation_coeff_Fo_to_Fc_free" } },
...@@ -116,7 +116,7 @@ const TemplateLine kBusterTNT_Template[] = { ...@@ -116,7 +116,7 @@ const TemplateLine kBusterTNT_Template[] = {
/* 76 */ { R"(TLS DETAILS\.?)", 1 }, /* 76 */ { R"(TLS DETAILS\.?)", 1 },
/* 77 */ { R"(NUMBER OF TLS GROUPS :.+)", 1 }, /* 77 */ { R"(NUMBER OF TLS GROUPS :.+)", 1 },
/* 78 */ { R"(TLS GROUP :\s*(\d+))", 1, "pdbx_refine_tls", { "id" }, nullptr, true }, /* 78 */ { R"(TLS GROUP :\s*(\d+))", 1, "pdbx_refine_tls", { "id" }, nullptr, true },
/* 79 */ { R"(SELECTION:\s+(.+?))", 1, "pdbx_refine_tls_group", { "selection_details" }, nullptr, true }, /* 79 */ { R"((?:SELECTION|SET):\s+(.+?))", 1, "pdbx_refine_tls_group", { "selection_details" }, nullptr, true },
/* 80 */ { R"(ORIGIN FOR THE GROUP \(A\):\s+(.+?)\s+(.+?)\s+(.+?))", 1, "pdbx_refine_tls", { "origin_x", "origin_y", "origin_z" } }, /* 80 */ { R"(ORIGIN FOR THE GROUP \(A\):\s+(.+?)\s+(.+?)\s+(.+?))", 1, "pdbx_refine_tls", { "origin_x", "origin_y", "origin_z" } },
/* 81 */ { R"(T TENSOR)", 1 }, /* 81 */ { R"(T TENSOR)", 1 },
/* 82 */ { R"(T11:\s+(.+?) T22:\s+(.+?))", 1, "pdbx_refine_tls", { "T[1][1]", "T[2][2]" } }, /* 82 */ { R"(T11:\s+(.+?) T22:\s+(.+?))", 1, "pdbx_refine_tls", { "T[1][1]", "T[2][2]" } },
......
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