B 8éõbÑã@sØdZddlZddlZddlZeejƒdkrJe dej ejd¡d¡ej ejdd…¡Ze ƒZeƒZe ƒZeƒZx˜ej ¡D]Š\ZZeddkrêeddkrêeeƒekr²q„eeededf<eededf<e eeƒ¡q„eeƒekrøq„eee<e eeƒ¡q„Wedeeƒeeƒfƒx¨e ¡D]œ\ZZededfZeekrZq4eeZd d „eDƒZdd „eDƒZeeZeeƒdkr4edededededd dd„e!eƒDƒ¡fƒq4WdS)z· This script will validate the torsions specified in a particular database and will highlight any specific torsions that need additional terms to explicitly override generic torsions éNéz1%s [ [ ...]]éÚXéz2Found %d generic torsions and %d specific torsionscCsh|]}t|jƒ’qS©)ÚintÚper)Ú.0Úxrrú"dat/leap/parm/validate_torsions.pyú /srcCsh|]}t|jƒ’qSr)rr)r r rrrr0sz:%-2s-%-2s-%-2s-%-2s is missing overriding periodicities %sz, ccs|]}t|ƒVqdS)N)Ústr)r r rrrú 5sr)"Ú__doc__ÚosZparmedZpmdÚsysÚlenÚargvÚexitÚpathÚsplitZamberZAmberParameterSetZparamsÚdictZgenericsÚsetZgeneric_type_idsZ specificsZspecific_type_idsZdihedral_typesÚitemsÚkeyZdihtypeÚidÚaddÚprintZspecific_keyZgenkeyZgdihtypeZgenperZspeperZdiffÚjoinÚsortedrrrrÚsF(