From f99a6ed96d63af1eee2526b05f90e2e830896dda Mon Sep 17 00:00:00 2001 From: pschmidtke Date: Mon, 15 Nov 2021 21:46:24 +0100 Subject: [PATCH] pdbxpluging update --- headers/pertable.h | 2 + plugins/LINUXAMD64/molfile/abinitplugin.so | Bin 51848 -> 51848 bytes plugins/LINUXAMD64/molfile/babelplugin.so | Bin 35696 -> 35696 bytes plugins/LINUXAMD64/molfile/bgfplugin.so | Bin 22216 -> 22216 bytes plugins/LINUXAMD64/molfile/carplugin.so | Bin 17320 -> 17320 bytes plugins/LINUXAMD64/molfile/corplugin.so | Bin 17424 -> 17424 bytes plugins/LINUXAMD64/molfile/cubeplugin.so | Bin 30816 -> 30816 bytes plugins/LINUXAMD64/molfile/dlpolyplugin.so | Bin 21472 -> 21472 bytes plugins/LINUXAMD64/molfile/gamessplugin.so | Bin 77288 -> 77288 bytes plugins/LINUXAMD64/molfile/gromacsplugin.so | Bin 45712 -> 45712 bytes plugins/LINUXAMD64/molfile/jsplugin.so | Bin 38688 -> 38688 bytes plugins/LINUXAMD64/molfile/lammpsplugin.so | Bin 43472 -> 43472 bytes .../LINUXAMD64/molfile/libmolfile_plugin.a | Bin 1696246 -> 1697622 bytes plugins/LINUXAMD64/molfile/maeffplugin.so | Bin 140056 -> 140056 bytes plugins/LINUXAMD64/molfile/mdfplugin.so | Bin 22232 -> 22232 bytes plugins/LINUXAMD64/molfile/mol2plugin.so | Bin 22080 -> 22080 bytes plugins/LINUXAMD64/molfile/moldenplugin.so | Bin 38824 -> 38824 bytes plugins/LINUXAMD64/molfile/orcaplugin.so | Bin 97192 -> 97192 bytes plugins/LINUXAMD64/molfile/parm7plugin.so | Bin 22384 -> 22384 bytes plugins/LINUXAMD64/molfile/parmplugin.so | Bin 26536 -> 26536 bytes plugins/LINUXAMD64/molfile/pdbplugin.so | Bin 30688 -> 30688 bytes plugins/LINUXAMD64/molfile/pdbxplugin.so | Bin 44192 -> 44192 bytes plugins/LINUXAMD64/molfile/pqrplugin.so | Bin 17848 -> 17848 bytes plugins/LINUXAMD64/molfile/psfplugin.so | Bin 30272 -> 30272 bytes plugins/LINUXAMD64/molfile/tinkerplugin.so | Bin 17248 -> 17248 bytes .../LINUXAMD64/molfile/vasp5xdatcarplugin.so | Bin 26280 -> 26280 bytes .../LINUXAMD64/molfile/vaspoutcarplugin.so | Bin 26288 -> 26288 bytes .../LINUXAMD64/molfile/vaspposcarplugin.so | Bin 30736 -> 30736 bytes .../LINUXAMD64/molfile/vaspxdatcarplugin.so | Bin 30424 -> 30424 bytes plugins/LINUXAMD64/molfile/vaspxmlplugin.so | Bin 26160 -> 26160 bytes plugins/LINUXAMD64/molfile/xbgfplugin.so | Bin 22464 -> 22464 bytes plugins/LINUXAMD64/molfile/xsfplugin.so | Bin 35336 -> 35336 bytes plugins/LINUXAMD64/molfile/xyzplugin.so | Bin 21928 -> 21928 bytes plugins/MACOSXX86_64/molfile/abinitplugin.so | Bin 39624 -> 39624 bytes plugins/MACOSXX86_64/molfile/babelplugin.so | Bin 23084 -> 23084 bytes plugins/MACOSXX86_64/molfile/bgfplugin.so | Bin 22416 -> 22416 bytes plugins/MACOSXX86_64/molfile/carplugin.so | Bin 17784 -> 17784 bytes plugins/MACOSXX86_64/molfile/corplugin.so | Bin 17824 -> 17824 bytes plugins/MACOSXX86_64/molfile/cubeplugin.so | Bin 22824 -> 22824 bytes plugins/MACOSXX86_64/molfile/dlpolyplugin.so | Bin 21980 -> 21980 bytes plugins/MACOSXX86_64/molfile/gamessplugin.so | Bin 60276 -> 60276 bytes plugins/MACOSXX86_64/molfile/gromacsplugin.so | Bin 37188 -> 37188 bytes plugins/MACOSXX86_64/molfile/jsplugin.so | Bin 30928 -> 30928 bytes plugins/MACOSXX86_64/molfile/lammpsplugin.so | Bin 35384 -> 35384 bytes .../MACOSXX86_64/molfile/libmolfile_plugin.a | Bin 1086216 -> 1087448 bytes plugins/MACOSXX86_64/molfile/maeffplugin.so | Bin 113632 -> 113632 bytes plugins/MACOSXX86_64/molfile/mdfplugin.so | Bin 18580 -> 18580 bytes plugins/MACOSXX86_64/molfile/mol2plugin.so | Bin 18280 -> 18280 bytes plugins/MACOSXX86_64/molfile/moldenplugin.so | Bin 26736 -> 26736 bytes plugins/MACOSXX86_64/molfile/netcdfplugin.so | Bin 26912 -> 26912 bytes plugins/MACOSXX86_64/molfile/parm7plugin.so | Bin 22644 -> 22644 bytes plugins/MACOSXX86_64/molfile/parmplugin.so | Bin 22752 -> 22752 bytes plugins/MACOSXX86_64/molfile/pdbplugin.so | Bin 22692 -> 22692 bytes plugins/MACOSXX86_64/molfile/pdbxplugin.so | Bin 31704 -> 31704 bytes plugins/MACOSXX86_64/molfile/pqrplugin.so | Bin 18232 -> 18232 bytes plugins/MACOSXX86_64/molfile/psfplugin.so | Bin 26324 -> 26324 bytes plugins/MACOSXX86_64/molfile/tinkerplugin.so | Bin 13564 -> 13564 bytes .../molfile/vasp5xdatcarplugin.so | Bin 18196 -> 18196 bytes .../MACOSXX86_64/molfile/vaspoutcarplugin.so | Bin 22260 -> 22260 bytes .../MACOSXX86_64/molfile/vaspposcarplugin.so | Bin 22676 -> 22676 bytes .../MACOSXX86_64/molfile/vaspxdatcarplugin.so | Bin 22324 -> 22324 bytes plugins/MACOSXX86_64/molfile/vaspxmlplugin.so | Bin 18044 -> 18044 bytes plugins/MACOSXX86_64/molfile/vtfplugin.so | Bin 22964 -> 22964 bytes plugins/MACOSXX86_64/molfile/webpdbplugin.so | Bin 22836 -> 22836 bytes plugins/MACOSXX86_64/molfile/xbgfplugin.so | Bin 22596 -> 22596 bytes plugins/MACOSXX86_64/molfile/xsfplugin.so | Bin 27312 -> 27312 bytes plugins/MACOSXX86_64/molfile/xyzplugin.so | Bin 18028 -> 18028 bytes plugins/{src => include}/molfile_plugin.h | 7 +- plugins/include/vmdplugin.h | 191 ++ plugins/src/pdbxplugin.C | 2655 ----------------- src/pertable.c | 54 + src/read_mmcif.c | 245 +- 72 files changed, 369 insertions(+), 2785 deletions(-) rename plugins/{src => include}/molfile_plugin.h (98%) create mode 100644 plugins/include/vmdplugin.h delete mode 100755 plugins/src/pdbxplugin.C diff --git a/headers/pertable.h b/headers/pertable.h index 68cc484..522ca8c 100644 --- a/headers/pertable.h +++ b/headers/pertable.h @@ -28,6 +28,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI float pte_get_vdw_ray(const char *symbol) ; float pte_get_mass(const char *symbol) ; float pte_get_enegativity(const char *symbol) ; +float pte_get_enegativity_from_number(int atomicnumber) ; +char *pte_get_element_from_number(int atomicnumber); int is_valid_element(const char *str, int ignore_case) ; int element_in_std_res(char *res_name); int element_in_nucl_acid(char *res_name); diff --git a/plugins/LINUXAMD64/molfile/abinitplugin.so b/plugins/LINUXAMD64/molfile/abinitplugin.so index 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