1 /* 2 A* ------------------------------------------------------------------- 3 B* This file contains source code for the PyMOL computer program 4 C* copyright Schrodinger, LLC. 5 D* ------------------------------------------------------------------- 6 E* It is unlawful to modify or remove this copyright notice. 7 F* ------------------------------------------------------------------- 8 G* Please see the accompanying LICENSE file for further information. 9 H* ------------------------------------------------------------------- 10 I* Additional authors of this source file include: 11 -* 12 -* 13 -* 14 Z* ------------------------------------------------------------------- 15 */ 16 17 #ifndef _H_BondTypeHistory 18 #define _H_BondTypeHistory 19 20 #include"AtomInfo.h" 21 22 typedef struct BondType_1_7_6 { 23 int index[2]; 24 int order; 25 int id; 26 int unique_id; 27 int temp1; 28 short int stereo; /* to preserve 2D rep */ 29 short int has_setting; /* setting based on unique_id */ 30 int oldid; 31 } BondType_1_7_6; 32 33 typedef struct BondType_1_7_7 { 34 int index[2]; 35 int id; 36 int unique_id; 37 int oldid; 38 signed char order; // 0-4 39 signed char temp1; // bool? where used? 40 signed char stereo; // 0-6 Only for SDF (MOL) format in/out 41 bool has_setting; /* setting based on unique_id */ 42 } BondType_1_7_7; 43 44 /* 45 * This is not identical to the 1.8.2 BondType, it's missing all members 46 * which are not relevant or unsupported with pse_binary_dump (oldid, temp1) 47 */ 48 struct BondType_1_8_1 { 49 int index[2]; 50 int id; 51 int unique_id; 52 signed char order; // 0-4 53 signed char stereo; // 0-6 Only for SDF (MOL) format in/out 54 bool has_setting; /* setting based on unique_id */ 55 }; 56 57 void Copy_Into_BondType_From_Version(const void *binstr, int bondInfo_version, BondType *Bond, int NBond); 58 void *Copy_To_BondType_Version(int bondInfo_version, BondType *Bond, int NBond); 59 #endif 60