/* FILE: remark.h */ /* VERSION: 1.600 */ /* DATE: 2/3/2005 */ /* Comments and Questions to: sw-help@rcsb.rutgers.edu */ /* COPYRIGHT 1999-2005 Rutgers - The State University of New Jersey This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER PROPRIETARY RIGHT. The user of this software shall indemnify, hold harmless and defend Rutgers, its governors, trustees, officers, employees, students, agents and the authors against any and all claims, suits, losses, liabilities, damages, costs, fees, and expenses including reasonable attorneys' fees resulting from or arising out of the use of this software. 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If, in its sole discretion, RUTGERS makes an Enhancement available to you and RUTGERS does not separately enter into a written license agreement with you relating to such bug fix, patch or upgrade, then it shall be deemed incorporated into the SOFTWARE and subject to this Agreement. You are under no obligation whatsoever to provide any Enhancements to RUTGERS or the public that you may develop over time; however, if you choose to provide your Enhancements to RUTGERS, or if you choose to otherwise publish or distribute your Enhancements, in source code form without contemporaneously requiring end users or RUTGERS to enter into a separate written license agreement for such Enhancements, then you hereby grant RUTGERS a non-exclusive, royalty-free perpetual license to install, use, modify, prepare derivative works, incorporate into the SOFTWARE or other computer software, distribute, and sublicense your Enhancements or derivative works thereof, in binary and source code form. 4. FEES. 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Title and related rights in the content accessed through the SOFTWARE is the property of the applicable content owner and is protected by applicable law. The license granted under this Agreement gives Licensee no rights to such content. 7. DISCLAIMER OF WARRANTY. THE SOFTWARE IS PROVIDED FREE OF CHARGE, AND, THEREFORE, ON AN "AS IS" BASIS, WITHOUT WARRANTY OF ANY KIND, INCLUDING WITHOUT LIMITATION THE WARRANTIES THAT IT IS FREE OF DEFECTS, MERCHANTABLE, FIT FOR A PARTICULAR PURPOSE OR NON-INFRINGING. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE SOFTWARE IS BORNE BY LICENSEE. SHOULD THE SOFTWARE PROVE DEFECTIVE IN ANY RESPECT, THE LICENSEE AND NOT LICENSOR ASSUMES THE ENTIRE COST OF ANY SERVICE AND REPAIR. THIS DISCLAIMER OF WARRANTY CONSTITUTES AN ESSENTIAL PART OF THIS AGREEMENT. NO USE OF THE PRODUCT IS AUTHORIZED HEREUNDER EXCEPT UNDER THIS DISCLAIMER. 8. LIMITATION OF LIABILITY. TO THE MAXIMUM EXTENT PERMITTED BY APPLICABLE LAW, IN NO EVENT WILL LICENSOR BE LIABLE FOR ANY INDIRECT, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OF OR INABILITY TO USE THE SOFTWARE, INCLUDING, WITHOUT LIMITATION, DAMAGES FOR LOSS OF GOODWILL, WORK STOPPAGE, COMPUTER FAILURE OR MALFUNCTION, OR ANY AND ALL OTHER COMMERCIAL DAMAGES OR LOSSES, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. */ #ifndef _REMARK_H_ #define _REMARK_H_ #define NAT 0 #define GEN 1 #define SYN 2 #define PDB_REMARK_GENERAL 1 #define PDB_REMARK_R_VALUE 2 #define PDB_REMARK_NNNMMM_SYMOP 3 #define PDB_REMARK_XYZT 4 #define PDB_REMARK_LEFT_JUSTIFIED 1 #define PDB_REMARK_RIGHT_JUSTIFIED 2 #define Num_Remark_3_prolsq_old 39 #define Num_Remark_3_nuclsq_old 33 #define Num_Remark_3_shelx_old 7 #define Num_Remark_3_tnt_old 10 #define Num_Remark_3_xplor_old 38 #define Num_Remark_3_1 3 #define Num_Remark_3_2 5 #define Num_Remark_3_3 2 #define Num_Remark_3_NMR 5 #define Num_Remark_3_General 6 #define Num_Remark_3_Fit_Agreement 7 #define Num_Remark_3_BValue 10 #define Num_Remark_3_ESD 4 #define Num_Remark_3_ESU 5 #define Num_Remark_3_AtomCount 5 #define Num_Remark_3_Isotropic 5 #define Num_Remark_3_Solvent 4 #define Num_Remark_3_XPLOR 8 #define Num_Remark_3_CNS 7 #define Num_Remark_3_CNS_Mixed 9 #define Num_Remark_3_Cryo_Em 23 #define Num_Remark_3_XPLOR_CNS_Fit 8 #define Num_Remark_3_XPLOR_CNS_Bin 11 #define Num_Remark_3_XPLOR_CNS_Corss 3 #define Num_Remark_3_XPLOR_CNS_RMSD 5 #define Num_Remark_3_XPlor1 3 #define Num_Remark_3_XPlor2 2 #define Num_Remark_3_NUCLSQ_PROLSQ 8 #define Num_Remark_3_Prolsq_RMSD 6 #define Num_Remark_3_Prolsq_Plane 2 #define Num_Remark_3_Prolsq_NonBonded 5 #define Num_Remark_3_Prolsq_Torsion 5 #define Num_Remark_3_Nuclsq_RMSD 6 #define Num_Remark_3_Nuclsq_NonBonded 3 #define Num_Remark_3_Nuclsq_Isotropic 5 #define Num_Remark_3_REFMAC_BIN 9 #define Num_Remark_3_REFMAC_AtomCount 2 #define Num_Remark_3_REFMAC_CORR 3 #define Num_Remark_3_REFMAC_RMSD 26 #define Num_Remark_3_REFMAC_RMSD_X 27 #define Num_Remark_3_REFMAC_ISOTROPIC 6 #define Num_Remark_3_REFMAC_ANISOTROPIC 4 #define Num_Remark_3_REFMAC_NCS 2 #define Num_Remark_3_REFMAC_NCS_GROUP 12 #define Num_Remark_3_REFMAC_TLS 2 #define Num_Remark_3_REFMAC_TLS_GROUP 17 #define Num_Remark_3_REFMAC_BULK 6 #define Num_Remark_3_Shelxl_Refine 7 #define Num_Remark_3_Shelxl_NoCutOff 7 #define Num_Remark_3_Shelxl_4SIG 7 #define Num_Remark_3_Shelxl_Model 6 #define Num_Remark_3_Shelxl_RMSD 11 #define Num_Remark_3_Shelxl_BULK 2 #define Num_Remark_3_Shelxl_STEREO 2 #define Num_Remark_3_General_TNT 8 #define Num_Remark_3_Tnt_RMSD 9 #define Num_Remark_3_Tnt_Restraint 3 #define Num_Remark_4 1 #define Num_Remark_18 14 #define Num_Remark_90 6 #define Num_Remark_100 3 #define Num_Remark_100_RCSB 2 #define Num_Remark_200 48 #define Num_Remark_210 24 #define Num_Remark_215 5 #define Num_Remark_220 4 #define Num_Remark_225 5 #define Num_Remark_230 44 #define Num_Remark_240 5 #define Num_Remark_245 32 #define Num_Remark_247 6 #define Num_Remark_250 5 #define Num_Remark_265_2 22 #define Num_Remark_265_3 5 #define Num_Remark_265_5 3 #define Num_Remark_280 5 #define Num_Remark_290 17 #define Num_Remark_103 3 #define Num_Remark_105 4 #define Num_Remark_106 4 #define Num_Remark_300 4 #define Num_Remark_300_Cryo_Em 3 #define Num_Remark_300_Cryo_Em_A 6 #define Num_Remark_300_Cryo_Em_V 8 #define Num_Remark_300_NMR 4 #define Num_Remark_300_VIRUS 5 #define Num_Remark_350 7 #define Num_Remark_375 6 #define Num_Remark_465 6 #define Num_Remark_470 5 #define Num_Remark_500_A 6 #define Num_Remark_500_S 15 #define Num_Remark_500_NMR 6 #define Num_Remark_500_BOND 14 #define Num_Remark_500_ANGLE 14 #define Num_Remark_500_TORSION 11 #define Num_Remark_500_NON_CIS 8 #define Num_Remark_525 8 #define Num_Remark_800 3 typedef struct remark_field_struct { const char *TokenName; /* NDB token Name */ int FieldId; /* Field Number corresponding to NdbToken */ int FieldStCol; /* Starting column, 1 will be the start pos of * this column */ int FieldType; /* Field Type, 1:int 2:double 3-:string */ int FieldWidth; int FieldPrec; int FieldJustification; const char *Text; /* Text to to put, if NDB token Name is not known, * or FieldId = 0 otherwise, the place holder to * tell program what to do */ } REMARK_FIELD; typedef struct remark_struct { int Remark_No; int NumField; int Special_Treatment; int Multiple_Treatment; REMARK_FIELD FieldList[12]; } REMARKS; typedef struct group_remark_struct { int Remarks_No; int repeat[20]; const char *TokenName[20]; REMARKS *remarks[20]; int num_remarks[20]; } GROUP_REMARKS; typedef struct PDB_Source_Format { const char *pdbname; const char *NdbTokenName; int NdbFieldNo; int NdbTokenId; } PDB_Source_Format; extern REMARKS Remark_2; extern REMARKS Remark_2_NMR; extern REMARKS Remark_3_prolsq_old[]; extern REMARKS Remark_3_xplor_old[]; extern REMARKS Remark_3_nuclsq_old[]; extern REMARKS Remark_3_tnt_old[]; extern REMARKS Remark_3_shelx_old[]; extern REMARKS Remark_3_NMR[]; extern REMARKS Remark_3_Cryo_Em[]; extern REMARKS Remark_4[]; extern REMARKS Remark_18[]; extern REMARKS Remark_90[]; extern REMARKS Remark_100[]; extern REMARKS Remark_100_RCSB[]; extern REMARKS Remark_101; extern REMARKS Remark_102; extern REMARKS Remark_103[]; extern REMARKS Remark_104; extern REMARKS Remark_105[]; extern REMARKS Remark_106[]; extern REMARKS Remark_200[]; extern REMARKS Remark_210[]; extern REMARKS Remark_215[]; extern REMARKS Remark_220[]; extern REMARKS Remark_225[]; extern REMARKS Remark_230[]; extern REMARKS Remark_240[]; extern REMARKS Remark_245[]; extern REMARKS Remark_247[]; extern REMARKS Remark_250[]; extern REMARKS Remark_280[]; extern REMARKS Remark_375[]; extern REMARKS Remark_290[]; extern REMARKS Remark_350[]; extern REMARKS Remark_300[]; extern REMARKS Remark_300_Cryo_Em[]; extern REMARKS Remark_300_NMR[]; extern REMARKS Remark_300_VIRUS[]; extern REMARKS Remark_SYMMA; extern REMARKS Remark_SYMMA_CHAIN[]; extern REMARKS Remark_465[]; extern REMARKS Remark_470[]; extern REMARKS Remark_500_A[]; extern REMARKS Remark_500_S[]; extern REMARKS Remark_500_NMR[]; extern REMARKS Remark_500_BOND[]; extern REMARKS Remark_500_ANGLE[]; extern REMARKS Remark_500_TORSION[]; extern REMARKS Remark_500_NON_CIS[]; extern REMARKS Remark_525[]; extern REMARKS Remark_800[]; extern REMARKS Remark_900; extern GROUP_REMARKS *group_remarks[8]; extern GROUP_REMARKS *group_remarks_in[8]; extern GROUP_REMARKS Remark_Cryo_Em_300; extern GROUP_REMARKS Remark_3_Solution; extern GROUP_REMARKS Remark_265; extern PDB_Source_Format PdbSource_Nat[]; extern PDB_Source_Format PdbSource_Gen[]; extern PDB_Source_Format PdbSource_Syn[]; extern PDB_Source_Format PdbSource_All[]; #endif