| File: | gromacs/gmxana/dlist.c |
| Location: | line 66, column 5 |
| Description: | Value stored to 'ires' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 1991-2000, University of Groningen, The Netherlands. |
| 5 | * Copyright (c) 2001-2004, The GROMACS development team. |
| 6 | * Copyright (c) 2013,2014, by the GROMACS development team, led by |
| 7 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 8 | * and including many others, as listed in the AUTHORS file in the |
| 9 | * top-level source directory and at http://www.gromacs.org. |
| 10 | * |
| 11 | * GROMACS is free software; you can redistribute it and/or |
| 12 | * modify it under the terms of the GNU Lesser General Public License |
| 13 | * as published by the Free Software Foundation; either version 2.1 |
| 14 | * of the License, or (at your option) any later version. |
| 15 | * |
| 16 | * GROMACS is distributed in the hope that it will be useful, |
| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 19 | * Lesser General Public License for more details. |
| 20 | * |
| 21 | * You should have received a copy of the GNU Lesser General Public |
| 22 | * License along with GROMACS; if not, see |
| 23 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 24 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 25 | * |
| 26 | * If you want to redistribute modifications to GROMACS, please |
| 27 | * consider that scientific software is very special. Version |
| 28 | * control is crucial - bugs must be traceable. We will be happy to |
| 29 | * consider code for inclusion in the official distribution, but |
| 30 | * derived work must not be called official GROMACS. Details are found |
| 31 | * in the README & COPYING files - if they are missing, get the |
| 32 | * official version at http://www.gromacs.org. |
| 33 | * |
| 34 | * To help us fund GROMACS development, we humbly ask that you cite |
| 35 | * the research papers on the package. Check out http://www.gromacs.org. |
| 36 | */ |
| 37 | #ifdef HAVE_CONFIG_H1 |
| 38 | #include <config.h> |
| 39 | #endif |
| 40 | |
| 41 | #include <stdlib.h> |
| 42 | #include <string.h> |
| 43 | |
| 44 | #include "gromacs/utility/smalloc.h" |
| 45 | #include "gstat.h" |
| 46 | #include "gromacs/utility/fatalerror.h" |
| 47 | #include "index.h" |
| 48 | |
| 49 | t_dlist *mk_dlist(FILE *log, |
| 50 | t_atoms *atoms, int *nlist, |
| 51 | gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bHChi, |
| 52 | int maxchi, int r0, gmx_residuetype_t rt) |
| 53 | { |
| 54 | int ires, i, j, k, ii; |
| 55 | t_dihatms atm, prev; |
| 56 | int nl = 0, nc[edMax]; |
| 57 | char *thisres; |
| 58 | t_dlist *dl; |
| 59 | |
| 60 | snew(dl, atoms->nres+1)(dl) = save_calloc("dl", "/home/alexxy/Develop/gromacs/src/gromacs/gmxana/dlist.c" , 60, (atoms->nres+1), sizeof(*(dl))); |
| 61 | prev.C = prev.Cn[1] = -1; /* Keep the compiler quiet */ |
| 62 | for (i = 0; (i < edMax); i++) |
| 63 | { |
| 64 | nc[i] = 0; |
| 65 | } |
| 66 | ires = -1; |
Value stored to 'ires' is never read | |
| 67 | i = 0; |
| 68 | while (i < atoms->nr) |
| 69 | { |
| 70 | ires = atoms->atom[i].resind; |
| 71 | |
| 72 | /* Initiate all atom numbers to -1 */ |
| 73 | atm.minC = atm.H = atm.N = atm.C = atm.O = atm.minCalpha = -1; |
| 74 | for (j = 0; (j < MAXCHIedMax-3+3); j++) |
| 75 | { |
| 76 | atm.Cn[j] = -1; |
| 77 | } |
| 78 | |
| 79 | /* Look for atoms in this residue */ |
| 80 | /* maybe should allow for chis to hydrogens? */ |
| 81 | while ((i < atoms->nr) && (atoms->atom[i].resind == ires)) |
| 82 | { |
| 83 | if ((strcmp(*(atoms->atomname[i]), "H")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "H") && (__s1_len = strlen (*(atoms->atomname[i])) , __s2_len = strlen ("H"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("H") + 1) - (size_t)(const void *)("H") == 1 ) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "H") : (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i]) ) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1 ) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("H") && ((size_t)(const void *)(("H") + 1) - (size_t)(const void *)("H") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "H") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("H"); int __result = (((const unsigned char *) (const char *) (*(atoms ->atomname[i])))[0] - __s2[0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("H") && ((size_t)(const void *)(("H") + 1) - (size_t )(const void *)("H") == 1) && (__s2_len = strlen ("H" ), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname [i])) && ((size_t)(const void *)((*(atoms->atomname [i])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "H") : ( - (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("H"))[0] - __s2[ 0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("H"))[1] - __s2[ 1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("H"))[2] - __s2[ 2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("H"))[3] - __s2[3] ); } } __result; })))) : __builtin_strcmp (*(atoms->atomname [i]), "H")))); }) == 0) || |
| 84 | (strcmp(*(atoms->atomname[i]), "H1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "H1") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("H1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("H1") + 1) - (size_t)(const void *)("H1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "H1") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("H1") && ( (size_t)(const void *)(("H1") + 1) - (size_t)(const void *)("H1" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "H1") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("H1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("H1") && ( (size_t)(const void *)(("H1") + 1) - (size_t)(const void *)("H1" ) == 1) && (__s2_len = strlen ("H1"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "H1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("H1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("H1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("H1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("H1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "H1")))); }) == 0) || |
| 85 | (strcmp(*(atoms->atomname[i]), "HN")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "HN") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("HN"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("HN") + 1) - (size_t)(const void *)("HN") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "HN") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("HN") && ( (size_t)(const void *)(("HN") + 1) - (size_t)(const void *)("HN" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HN") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HN"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("HN") && ( (size_t)(const void *)(("HN") + 1) - (size_t)(const void *)("HN" ) == 1) && (__s2_len = strlen ("HN"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HN") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("HN"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HN"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HN"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("HN"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "HN")))); }) == 0) ) |
| 86 | { |
| 87 | atm.H = i; |
| 88 | } |
| 89 | else if (strcmp(*(atoms->atomname[i]), "N")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "N") && (__s1_len = strlen (*(atoms->atomname[i])) , __s2_len = strlen ("N"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("N") + 1) - (size_t)(const void *)("N") == 1 ) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "N") : (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i]) ) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1 ) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("N") && ((size_t)(const void *)(("N") + 1) - (size_t)(const void *)("N") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "N") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("N"); int __result = (((const unsigned char *) (const char *) (*(atoms ->atomname[i])))[0] - __s2[0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("N") && ((size_t)(const void *)(("N") + 1) - (size_t )(const void *)("N") == 1) && (__s2_len = strlen ("N" ), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname [i])) && ((size_t)(const void *)((*(atoms->atomname [i])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "N") : ( - (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("N"))[0] - __s2[ 0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("N"))[1] - __s2[ 1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("N"))[2] - __s2[ 2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("N"))[3] - __s2[3] ); } } __result; })))) : __builtin_strcmp (*(atoms->atomname [i]), "N")))); }) == 0) |
| 90 | { |
| 91 | atm.N = i; |
| 92 | } |
| 93 | else if (strcmp(*(atoms->atomname[i]), "C")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "C") && (__s1_len = strlen (*(atoms->atomname[i])) , __s2_len = strlen ("C"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("C") + 1) - (size_t)(const void *)("C") == 1 ) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "C") : (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i]) ) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1 ) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("C") && ((size_t)(const void *)(("C") + 1) - (size_t)(const void *)("C") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "C") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("C"); int __result = (((const unsigned char *) (const char *) (*(atoms ->atomname[i])))[0] - __s2[0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("C") && ((size_t)(const void *)(("C") + 1) - (size_t )(const void *)("C") == 1) && (__s2_len = strlen ("C" ), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname [i])) && ((size_t)(const void *)((*(atoms->atomname [i])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "C") : ( - (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("C"))[0] - __s2[ 0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("C"))[1] - __s2[ 1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("C"))[2] - __s2[ 2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("C"))[3] - __s2[3] ); } } __result; })))) : __builtin_strcmp (*(atoms->atomname [i]), "C")))); }) == 0) |
| 94 | { |
| 95 | atm.C = i; |
| 96 | } |
| 97 | else if ((strcmp(*(atoms->atomname[i]), "O")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "O") && (__s1_len = strlen (*(atoms->atomname[i])) , __s2_len = strlen ("O"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("O") + 1) - (size_t)(const void *)("O") == 1 ) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "O") : (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i]) ) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1 ) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("O") && ((size_t)(const void *)(("O") + 1) - (size_t)(const void *)("O") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "O") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("O"); int __result = (((const unsigned char *) (const char *) (*(atoms ->atomname[i])))[0] - __s2[0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("O") && ((size_t)(const void *)(("O") + 1) - (size_t )(const void *)("O") == 1) && (__s2_len = strlen ("O" ), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname [i])) && ((size_t)(const void *)((*(atoms->atomname [i])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "O") : ( - (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("O"))[0] - __s2[ 0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("O"))[1] - __s2[ 1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("O"))[2] - __s2[ 2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("O"))[3] - __s2[3] ); } } __result; })))) : __builtin_strcmp (*(atoms->atomname [i]), "O")))); }) == 0) || |
| 98 | (strcmp(*(atoms->atomname[i]), "O1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "O1") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("O1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("O1") + 1) - (size_t)(const void *)("O1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "O1") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("O1") && ( (size_t)(const void *)(("O1") + 1) - (size_t)(const void *)("O1" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "O1") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("O1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("O1") && ( (size_t)(const void *)(("O1") + 1) - (size_t)(const void *)("O1" ) == 1) && (__s2_len = strlen ("O1"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "O1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("O1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("O1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("O1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("O1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "O1")))); }) == 0) || |
| 99 | (strcmp(*(atoms->atomname[i]), "OC1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OC1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("OC1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OC1") + 1) - (size_t)(const void *)("OC1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OC1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OC1") && ( (size_t)(const void *)(("OC1") + 1) - (size_t)(const void *)( "OC1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OC1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OC1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OC1") && ( (size_t)(const void *)(("OC1") + 1) - (size_t)(const void *)( "OC1") == 1) && (__s2_len = strlen ("OC1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OC1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OC1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OC1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OC1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OC1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OC1")))); }) == 0) || |
| 100 | (strcmp(*(atoms->atomname[i]), "OT1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OT1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("OT1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OT1") + 1) - (size_t)(const void *)("OT1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OT1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OT1") && ( (size_t)(const void *)(("OT1") + 1) - (size_t)(const void *)( "OT1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OT1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OT1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OT1") && ( (size_t)(const void *)(("OT1") + 1) - (size_t)(const void *)( "OT1") == 1) && (__s2_len = strlen ("OT1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OT1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OT1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OT1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OT1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OT1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OT1")))); }) == 0)) |
| 101 | { |
| 102 | atm.O = i; |
| 103 | } |
| 104 | else if (strcmp(*(atoms->atomname[i]), "CA")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CA") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CA"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CA") + 1) - (size_t)(const void *)("CA") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CA") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CA") && ( (size_t)(const void *)(("CA") + 1) - (size_t)(const void *)("CA" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CA") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CA"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CA") && ( (size_t)(const void *)(("CA") + 1) - (size_t)(const void *)("CA" ) == 1) && (__s2_len = strlen ("CA"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CA") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CA"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CA"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CA"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CA"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CA")))); }) == 0) |
| 105 | { |
| 106 | atm.Cn[1] = i; |
| 107 | } |
| 108 | else if (strcmp(*(atoms->atomname[i]), "CB")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CB") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CB"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CB") + 1) - (size_t)(const void *)("CB") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CB") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CB") && ( (size_t)(const void *)(("CB") + 1) - (size_t)(const void *)("CB" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CB") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CB"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CB") && ( (size_t)(const void *)(("CB") + 1) - (size_t)(const void *)("CB" ) == 1) && (__s2_len = strlen ("CB"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CB") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CB"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CB"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CB"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CB"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CB")))); }) == 0) |
| 109 | { |
| 110 | atm.Cn[2] = i; |
| 111 | } |
| 112 | else if ((strcmp(*(atoms->atomname[i]), "CG")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CG") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CG"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CG") + 1) - (size_t)(const void *)("CG") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CG") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CG") && ( (size_t)(const void *)(("CG") + 1) - (size_t)(const void *)("CG" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CG") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CG"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CG") && ( (size_t)(const void *)(("CG") + 1) - (size_t)(const void *)("CG" ) == 1) && (__s2_len = strlen ("CG"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CG") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CG"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CG"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CG"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CG"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CG")))); }) == 0) || |
| 113 | (strcmp(*(atoms->atomname[i]), "CG1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CG1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("CG1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CG1") + 1) - (size_t)(const void *)("CG1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CG1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CG1") && ( (size_t)(const void *)(("CG1") + 1) - (size_t)(const void *)( "CG1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CG1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CG1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CG1") && ( (size_t)(const void *)(("CG1") + 1) - (size_t)(const void *)( "CG1") == 1) && (__s2_len = strlen ("CG1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CG1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CG1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CG1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CG1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CG1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CG1")))); }) == 0) || |
| 114 | (strcmp(*(atoms->atomname[i]), "OG")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OG") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("OG"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OG") + 1) - (size_t)(const void *)("OG") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OG") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OG") && ( (size_t)(const void *)(("OG") + 1) - (size_t)(const void *)("OG" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OG") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OG"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OG") && ( (size_t)(const void *)(("OG") + 1) - (size_t)(const void *)("OG" ) == 1) && (__s2_len = strlen ("OG"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OG") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OG"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OG"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OG"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OG"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OG")))); }) == 0) || |
| 115 | (strcmp(*(atoms->atomname[i]), "OG1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OG1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("OG1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OG1") + 1) - (size_t)(const void *)("OG1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OG1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OG1") && ( (size_t)(const void *)(("OG1") + 1) - (size_t)(const void *)( "OG1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OG1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OG1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OG1") && ( (size_t)(const void *)(("OG1") + 1) - (size_t)(const void *)( "OG1") == 1) && (__s2_len = strlen ("OG1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OG1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OG1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OG1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OG1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OG1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OG1")))); }) == 0) || |
| 116 | (strcmp(*(atoms->atomname[i]), "SG")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "SG") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("SG"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("SG") + 1) - (size_t)(const void *)("SG") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "SG") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("SG") && ( (size_t)(const void *)(("SG") + 1) - (size_t)(const void *)("SG" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "SG") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("SG"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("SG") && ( (size_t)(const void *)(("SG") + 1) - (size_t)(const void *)("SG" ) == 1) && (__s2_len = strlen ("SG"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "SG") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("SG"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("SG"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("SG"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("SG"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "SG")))); }) == 0)) |
| 117 | { |
| 118 | atm.Cn[3] = i; |
| 119 | } |
| 120 | else if ((strcmp(*(atoms->atomname[i]), "CD")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CD") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CD"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CD") + 1) - (size_t)(const void *)("CD") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CD") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CD") && ( (size_t)(const void *)(("CD") + 1) - (size_t)(const void *)("CD" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CD") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CD"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CD") && ( (size_t)(const void *)(("CD") + 1) - (size_t)(const void *)("CD" ) == 1) && (__s2_len = strlen ("CD"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CD") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CD"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CD"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CD"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CD"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CD")))); }) == 0) || |
| 121 | (strcmp(*(atoms->atomname[i]), "CD1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CD1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("CD1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CD1") + 1) - (size_t)(const void *)("CD1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CD1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CD1") && ( (size_t)(const void *)(("CD1") + 1) - (size_t)(const void *)( "CD1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CD1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CD1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CD1") && ( (size_t)(const void *)(("CD1") + 1) - (size_t)(const void *)( "CD1") == 1) && (__s2_len = strlen ("CD1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CD1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CD1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CD1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CD1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CD1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CD1")))); }) == 0) || |
| 122 | (strcmp(*(atoms->atomname[i]), "SD")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "SD") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("SD"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("SD") + 1) - (size_t)(const void *)("SD") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "SD") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("SD") && ( (size_t)(const void *)(("SD") + 1) - (size_t)(const void *)("SD" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "SD") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("SD"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("SD") && ( (size_t)(const void *)(("SD") + 1) - (size_t)(const void *)("SD" ) == 1) && (__s2_len = strlen ("SD"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "SD") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("SD"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("SD"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("SD"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("SD"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "SD")))); }) == 0) || |
| 123 | (strcmp(*(atoms->atomname[i]), "OD1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OD1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("OD1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OD1") + 1) - (size_t)(const void *)("OD1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OD1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OD1") && ( (size_t)(const void *)(("OD1") + 1) - (size_t)(const void *)( "OD1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OD1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OD1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OD1") && ( (size_t)(const void *)(("OD1") + 1) - (size_t)(const void *)( "OD1") == 1) && (__s2_len = strlen ("OD1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OD1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OD1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OD1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OD1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OD1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OD1")))); }) == 0) || |
| 124 | (strcmp(*(atoms->atomname[i]), "ND1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "ND1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("ND1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("ND1") + 1) - (size_t)(const void *)("ND1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "ND1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("ND1") && ( (size_t)(const void *)(("ND1") + 1) - (size_t)(const void *)( "ND1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "ND1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("ND1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("ND1") && ( (size_t)(const void *)(("ND1") + 1) - (size_t)(const void *)( "ND1") == 1) && (__s2_len = strlen ("ND1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "ND1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("ND1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("ND1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("ND1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("ND1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "ND1")))); }) == 0)) |
| 125 | { |
| 126 | atm.Cn[4] = i; |
| 127 | } |
| 128 | /* by grs - split the Cn[4] into 2 bits to check allowing dih to H */ |
| 129 | else if (bHChi && ((strcmp(*(atoms->atomname[i]), "HG")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "HG") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("HG"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("HG") + 1) - (size_t)(const void *)("HG") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "HG") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("HG") && ( (size_t)(const void *)(("HG") + 1) - (size_t)(const void *)("HG" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HG") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HG"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("HG") && ( (size_t)(const void *)(("HG") + 1) - (size_t)(const void *)("HG" ) == 1) && (__s2_len = strlen ("HG"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HG") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("HG"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HG"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HG"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("HG"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "HG")))); }) == 0) || |
| 130 | (strcmp(*(atoms->atomname[i]), "HG1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "HG1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("HG1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("HG1") + 1) - (size_t)(const void *)("HG1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "HG1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("HG1") && ( (size_t)(const void *)(("HG1") + 1) - (size_t)(const void *)( "HG1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HG1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HG1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("HG1") && ( (size_t)(const void *)(("HG1") + 1) - (size_t)(const void *)( "HG1") == 1) && (__s2_len = strlen ("HG1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "HG1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("HG1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HG1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HG1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("HG1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "HG1")))); }) == 0)) ) |
| 131 | { |
| 132 | atm.Cn[4] = i; |
| 133 | } |
| 134 | else if ((strcmp(*(atoms->atomname[i]), "CE")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CE") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CE"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CE") + 1) - (size_t)(const void *)("CE") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CE") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CE") && ( (size_t)(const void *)(("CE") + 1) - (size_t)(const void *)("CE" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CE") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CE"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CE") && ( (size_t)(const void *)(("CE") + 1) - (size_t)(const void *)("CE" ) == 1) && (__s2_len = strlen ("CE"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CE") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CE"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CE"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CE"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CE"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CE")))); }) == 0) || |
| 135 | (strcmp(*(atoms->atomname[i]), "CE1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CE1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("CE1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CE1") + 1) - (size_t)(const void *)("CE1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CE1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CE1") && ( (size_t)(const void *)(("CE1") + 1) - (size_t)(const void *)( "CE1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CE1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CE1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CE1") && ( (size_t)(const void *)(("CE1") + 1) - (size_t)(const void *)( "CE1") == 1) && (__s2_len = strlen ("CE1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CE1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CE1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CE1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CE1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CE1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CE1")))); }) == 0) || |
| 136 | (strcmp(*(atoms->atomname[i]), "OE1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "OE1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("OE1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("OE1") + 1) - (size_t)(const void *)("OE1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "OE1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("OE1") && ( (size_t)(const void *)(("OE1") + 1) - (size_t)(const void *)( "OE1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OE1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("OE1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("OE1") && ( (size_t)(const void *)(("OE1") + 1) - (size_t)(const void *)( "OE1") == 1) && (__s2_len = strlen ("OE1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "OE1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("OE1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OE1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("OE1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("OE1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "OE1")))); }) == 0) || |
| 137 | (strcmp(*(atoms->atomname[i]), "NE")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "NE") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("NE"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("NE") + 1) - (size_t)(const void *)("NE") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "NE") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("NE") && ( (size_t)(const void *)(("NE") + 1) - (size_t)(const void *)("NE" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NE") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("NE"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("NE") && ( (size_t)(const void *)(("NE") + 1) - (size_t)(const void *)("NE" ) == 1) && (__s2_len = strlen ("NE"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NE") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("NE"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NE"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NE"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("NE"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "NE")))); }) == 0)) |
| 138 | { |
| 139 | atm.Cn[5] = i; |
| 140 | } |
| 141 | else if ((strcmp(*(atoms->atomname[i]), "CZ")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "CZ") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("CZ"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("CZ") + 1) - (size_t)(const void *)("CZ") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "CZ") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("CZ") && ( (size_t)(const void *)(("CZ") + 1) - (size_t)(const void *)("CZ" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CZ") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("CZ"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("CZ") && ( (size_t)(const void *)(("CZ") + 1) - (size_t)(const void *)("CZ" ) == 1) && (__s2_len = strlen ("CZ"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "CZ") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("CZ"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CZ"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("CZ"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("CZ"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "CZ")))); }) == 0) || |
| 142 | (strcmp(*(atoms->atomname[i]), "NZ")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "NZ") && (__s1_len = strlen (*(atoms->atomname[i]) ), __s2_len = strlen ("NZ"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("NZ") + 1) - (size_t)(const void *)("NZ") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "NZ") : (__builtin_constant_p (*(atoms->atomname[i]) ) && ((size_t)(const void *)((*(atoms->atomname[i] )) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("NZ") && ( (size_t)(const void *)(("NZ") + 1) - (size_t)(const void *)("NZ" ) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NZ") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("NZ"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("NZ") && ( (size_t)(const void *)(("NZ") + 1) - (size_t)(const void *)("NZ" ) == 1) && (__s2_len = strlen ("NZ"), __s2_len < 4 ) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NZ") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("NZ"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NZ"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NZ"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("NZ"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "NZ")))); }) == 0)) |
| 143 | { |
| 144 | atm.Cn[6] = i; |
| 145 | } |
| 146 | /* HChi flag here too */ |
| 147 | else if (bHChi && (strcmp(*(atoms->atomname[i]), "NH1")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (*(atoms->atomname[i])) && __builtin_constant_p ( "NH1") && (__s1_len = strlen (*(atoms->atomname[i] )), __s2_len = strlen ("NH1"), (!((size_t)(const void *)((*(atoms ->atomname[i])) + 1) - (size_t)(const void *)(*(atoms-> atomname[i])) == 1) || __s1_len >= 4) && (!((size_t )(const void *)(("NH1") + 1) - (size_t)(const void *)("NH1") == 1) || __s2_len >= 4)) ? __builtin_strcmp (*(atoms->atomname [i]), "NH1") : (__builtin_constant_p (*(atoms->atomname[i] )) && ((size_t)(const void *)((*(atoms->atomname[i ])) + 1) - (size_t)(const void *)(*(atoms->atomname[i])) == 1) && (__s1_len = strlen (*(atoms->atomname[i])), __s1_len < 4) ? (__builtin_constant_p ("NH1") && ( (size_t)(const void *)(("NH1") + 1) - (size_t)(const void *)( "NH1") == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NH1" ) : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("NH1"); int __result = (((const unsigned char *) (const char *) (*(atoms->atomname[i])))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (*(atoms->atomname [i])))[1] - __s2[1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ( *(atoms->atomname[i])))[2] - __s2[2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) (*(atoms->atomname[i])))[3] - __s2[3]); } } __result; }))) : (__builtin_constant_p ("NH1") && ( (size_t)(const void *)(("NH1") + 1) - (size_t)(const void *)( "NH1") == 1) && (__s2_len = strlen ("NH1"), __s2_len < 4) ? (__builtin_constant_p (*(atoms->atomname[i])) && ((size_t)(const void *)((*(atoms->atomname[i])) + 1) - (size_t )(const void *)(*(atoms->atomname[i])) == 1) ? __builtin_strcmp (*(atoms->atomname[i]), "NH1") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (*(atoms->atomname[i])); int __result = (((const unsigned char *) (const char *) ("NH1"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NH1"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("NH1"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char * ) (const char *) ("NH1"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (*(atoms->atomname[i]), "NH1")))); }) == 0)) |
| 148 | { |
| 149 | atm.Cn[7] = i; |
| 150 | } |
| 151 | i++; |
| 152 | } |
| 153 | |
| 154 | thisres = *(atoms->resinfo[ires].name); |
| 155 | |
| 156 | /* added by grs - special case for aromatics, whose chis above 2 are |
| 157 | not real and produce rubbish output - so set back to -1 */ |
| 158 | if (strcmp(thisres, "PHE")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("PHE") && (__s1_len = strlen (thisres), __s2_len = strlen ("PHE"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("PHE") + 1) - (size_t)(const void *)("PHE") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "PHE") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("PHE") && ((size_t)(const void *)(("PHE") + 1) - (size_t)(const void *)("PHE") == 1) ? __builtin_strcmp (thisres, "PHE") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("PHE"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("PHE") && ((size_t)(const void *)(("PHE") + 1) - (size_t)(const void * )("PHE") == 1) && (__s2_len = strlen ("PHE"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "PHE") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("PHE"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PHE"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PHE"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("PHE"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "PHE")))); }) == 0 || |
| 159 | strcmp(thisres, "TYR")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("TYR") && (__s1_len = strlen (thisres), __s2_len = strlen ("TYR"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("TYR") + 1) - (size_t)(const void *)("TYR") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "TYR") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("TYR") && ((size_t)(const void *)(("TYR") + 1) - (size_t)(const void *)("TYR") == 1) ? __builtin_strcmp (thisres, "TYR") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("TYR"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("TYR") && ((size_t)(const void *)(("TYR") + 1) - (size_t)(const void * )("TYR") == 1) && (__s2_len = strlen ("TYR"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "TYR") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("TYR"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("TYR"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("TYR"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("TYR"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "TYR")))); }) == 0 || |
| 160 | strcmp(thisres, "PTR")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("PTR") && (__s1_len = strlen (thisres), __s2_len = strlen ("PTR"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("PTR") + 1) - (size_t)(const void *)("PTR") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "PTR") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("PTR") && ((size_t)(const void *)(("PTR") + 1) - (size_t)(const void *)("PTR") == 1) ? __builtin_strcmp (thisres, "PTR") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("PTR"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("PTR") && ((size_t)(const void *)(("PTR") + 1) - (size_t)(const void * )("PTR") == 1) && (__s2_len = strlen ("PTR"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "PTR") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("PTR"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PTR"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PTR"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("PTR"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "PTR")))); }) == 0 || |
| 161 | strcmp(thisres, "TRP")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("TRP") && (__s1_len = strlen (thisres), __s2_len = strlen ("TRP"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("TRP") + 1) - (size_t)(const void *)("TRP") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "TRP") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("TRP") && ((size_t)(const void *)(("TRP") + 1) - (size_t)(const void *)("TRP") == 1) ? __builtin_strcmp (thisres, "TRP") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("TRP"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("TRP") && ((size_t)(const void *)(("TRP") + 1) - (size_t)(const void * )("TRP") == 1) && (__s2_len = strlen ("TRP"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "TRP") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("TRP"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("TRP"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("TRP"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("TRP"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "TRP")))); }) == 0 || |
| 162 | strcmp(thisres, "HIS")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("HIS") && (__s1_len = strlen (thisres), __s2_len = strlen ("HIS"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("HIS") + 1) - (size_t)(const void *)("HIS") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "HIS") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("HIS") && ((size_t)(const void *)(("HIS") + 1) - (size_t)(const void *)("HIS") == 1) ? __builtin_strcmp (thisres, "HIS") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HIS"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("HIS") && ((size_t)(const void *)(("HIS") + 1) - (size_t)(const void * )("HIS") == 1) && (__s2_len = strlen ("HIS"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "HIS") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("HIS"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HIS"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HIS"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("HIS"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "HIS")))); }) == 0 || |
| 163 | strcmp(thisres, "HISA")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("HISA") && (__s1_len = strlen (thisres), __s2_len = strlen ("HISA"), (! ((size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("HISA") + 1) - (size_t)(const void *)("HISA") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "HISA" ) : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("HISA") && ((size_t)(const void *)(("HISA") + 1) - (size_t)(const void *)("HISA") == 1) ? __builtin_strcmp (thisres, "HISA") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HISA"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("HISA") && ((size_t)(const void *)(("HISA") + 1) - (size_t)(const void * )("HISA") == 1) && (__s2_len = strlen ("HISA"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "HISA") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("HISA"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HISA"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HISA"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("HISA"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "HISA")))); }) == 0 || |
| 164 | strcmp(thisres, "HISB")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("HISB") && (__s1_len = strlen (thisres), __s2_len = strlen ("HISB"), (! ((size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("HISB") + 1) - (size_t)(const void *)("HISB") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "HISB" ) : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("HISB") && ((size_t)(const void *)(("HISB") + 1) - (size_t)(const void *)("HISB") == 1) ? __builtin_strcmp (thisres, "HISB") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("HISB"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("HISB") && ((size_t)(const void *)(("HISB") + 1) - (size_t)(const void * )("HISB") == 1) && (__s2_len = strlen ("HISB"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "HISB") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("HISB"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HISB"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("HISB"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("HISB"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "HISB")))); }) == 0) |
| 165 | { |
| 166 | for (ii = 5; ii <= 7; ii++) |
| 167 | { |
| 168 | atm.Cn[ii] = -1; |
| 169 | } |
| 170 | } |
| 171 | /* end fixing aromatics */ |
| 172 | |
| 173 | /* Special case for Pro, has no H */ |
| 174 | if (strcmp(thisres, "PRO")__extension__ ({ size_t __s1_len, __s2_len; (__builtin_constant_p (thisres) && __builtin_constant_p ("PRO") && (__s1_len = strlen (thisres), __s2_len = strlen ("PRO"), (!( (size_t)(const void *)((thisres) + 1) - (size_t)(const void * )(thisres) == 1) || __s1_len >= 4) && (!((size_t)( const void *)(("PRO") + 1) - (size_t)(const void *)("PRO") == 1) || __s2_len >= 4)) ? __builtin_strcmp (thisres, "PRO") : (__builtin_constant_p (thisres) && ((size_t)(const void *)((thisres) + 1) - (size_t)(const void *)(thisres) == 1 ) && (__s1_len = strlen (thisres), __s1_len < 4) ? (__builtin_constant_p ("PRO") && ((size_t)(const void *)(("PRO") + 1) - (size_t)(const void *)("PRO") == 1) ? __builtin_strcmp (thisres, "PRO") : (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) ("PRO"); int __result = (((const unsigned char *) (const char *) (thisres))[0] - __s2 [0]); if (__s1_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[1] - __s2 [1]); if (__s1_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) (thisres))[2] - __s2 [2]); if (__s1_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) (thisres))[3] - __s2 [3]); } } __result; }))) : (__builtin_constant_p ("PRO") && ((size_t)(const void *)(("PRO") + 1) - (size_t)(const void * )("PRO") == 1) && (__s2_len = strlen ("PRO"), __s2_len < 4) ? (__builtin_constant_p (thisres) && ((size_t )(const void *)((thisres) + 1) - (size_t)(const void *)(thisres ) == 1) ? __builtin_strcmp (thisres, "PRO") : (- (__extension__ ({ const unsigned char *__s2 = (const unsigned char *) (const char *) (thisres); int __result = (((const unsigned char *) ( const char *) ("PRO"))[0] - __s2[0]); if (__s2_len > 0 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PRO"))[1] - __s2[1]); if (__s2_len > 1 && __result == 0) { __result = (((const unsigned char *) (const char *) ("PRO"))[2] - __s2[2]); if (__s2_len > 2 && __result == 0) __result = (((const unsigned char *) (const char *) ("PRO"))[3] - __s2[3]); } } __result; })))) : __builtin_strcmp (thisres, "PRO")))); }) == 0) |
| 175 | { |
| 176 | atm.H = atm.Cn[4]; |
| 177 | } |
| 178 | /* Carbon from previous residue */ |
| 179 | if (prev.C != -1) |
| 180 | { |
| 181 | atm.minC = prev.C; |
| 182 | } |
| 183 | /* Alpha-carbon from previous residue */ |
| 184 | if (prev.Cn[1] != -1) |
| 185 | { |
| 186 | atm.minCalpha = prev.Cn[1]; |
| 187 | } |
| 188 | prev = atm; |
| 189 | |
| 190 | /* Check how many dihedrals we have */ |
| 191 | if ((atm.N != -1) && (atm.Cn[1] != -1) && (atm.C != -1) && |
| 192 | (atm.O != -1) && ((atm.H != -1) || (atm.minC != -1))) |
| 193 | { |
| 194 | dl[nl].resnr = ires+1; |
| 195 | dl[nl].atm = atm; |
| 196 | dl[nl].atm.Cn[0] = atm.N; |
| 197 | if ((atm.Cn[3] != -1) && (atm.Cn[2] != -1) && (atm.Cn[1] != -1)) |
| 198 | { |
| 199 | nc[0]++; |
| 200 | if (atm.Cn[4] != -1) |
| 201 | { |
| 202 | nc[1]++; |
| 203 | if (atm.Cn[5] != -1) |
| 204 | { |
| 205 | nc[2]++; |
| 206 | if (atm.Cn[6] != -1) |
| 207 | { |
| 208 | nc[3]++; |
| 209 | if (atm.Cn[7] != -1) |
| 210 | { |
| 211 | nc[4]++; |
| 212 | if (atm.Cn[8] != -1) |
| 213 | { |
| 214 | nc[5]++; |
| 215 | } |
| 216 | } |
| 217 | } |
| 218 | } |
| 219 | } |
| 220 | } |
| 221 | if ((atm.minC != -1) && (atm.minCalpha != -1)) |
| 222 | { |
| 223 | nc[6]++; |
| 224 | } |
| 225 | dl[nl].index = gmx_residuetype_get_index(rt, thisres); |
| 226 | |
| 227 | sprintf(dl[nl].name, "%s%d", thisres, ires+r0); |
| 228 | nl++; |
| 229 | } |
| 230 | else if (debug) |
| 231 | { |
| 232 | fprintf(debug, "Could not find N atom but could find other atoms" |
| 233 | " in residue %s%d\n", thisres, ires+r0); |
| 234 | } |
| 235 | } |
| 236 | fprintf(stderrstderr, "\n"); |
| 237 | fprintf(log, "\n"); |
| 238 | fprintf(log, "There are %d residues with dihedrals\n", nl); |
| 239 | j = 0; |
| 240 | if (bPhi) |
| 241 | { |
| 242 | j += nl; |
| 243 | } |
| 244 | if (bPsi) |
| 245 | { |
| 246 | j += nl; |
| 247 | } |
| 248 | if (bChi) |
| 249 | { |
| 250 | for (i = 0; (i < maxchi); i++) |
| 251 | { |
| 252 | j += nc[i]; |
| 253 | } |
| 254 | } |
| 255 | fprintf(log, "There are %d dihedrals\n", j); |
| 256 | fprintf(log, "Dihedral: "); |
| 257 | if (bPhi) |
| 258 | { |
| 259 | fprintf(log, " Phi "); |
| 260 | } |
| 261 | if (bPsi) |
| 262 | { |
| 263 | fprintf(log, " Psi "); |
| 264 | } |
| 265 | if (bChi) |
| 266 | { |
| 267 | for (i = 0; (i < maxchi); i++) |
| 268 | { |
| 269 | fprintf(log, "Chi%d ", i+1); |
| 270 | } |
| 271 | } |
| 272 | fprintf(log, "\nNumber: "); |
| 273 | if (bPhi) |
| 274 | { |
| 275 | fprintf(log, "%4d ", nl); |
| 276 | } |
| 277 | if (bPsi) |
| 278 | { |
| 279 | fprintf(log, "%4d ", nl); |
| 280 | } |
| 281 | if (bChi) |
| 282 | { |
| 283 | for (i = 0; (i < maxchi); i++) |
| 284 | { |
| 285 | fprintf(log, "%4d ", nc[i]); |
| 286 | } |
| 287 | } |
| 288 | fprintf(log, "\n"); |
| 289 | |
| 290 | *nlist = nl; |
| 291 | |
| 292 | return dl; |
| 293 | } |
| 294 | |
| 295 | gmx_bool has_dihedral(int Dih, t_dlist *dl) |
| 296 | { |
| 297 | gmx_bool b = FALSE0; |
| 298 | int ddd; |
| 299 | |
| 300 | switch (Dih) |
| 301 | { |
| 302 | case edPhi: |
| 303 | b = ((dl->atm.H != -1) && (dl->atm.N != -1) && (dl->atm.Cn[1] != -1) && (dl->atm.C != -1)); |
| 304 | break; |
| 305 | case edPsi: |
| 306 | b = ((dl->atm.N != -1) && (dl->atm.Cn[1] != -1) && (dl->atm.C != -1) && (dl->atm.O != -1)); |
| 307 | break; |
| 308 | case edOmega: |
| 309 | b = ((dl->atm.minCalpha != -1) && (dl->atm.minC != -1) && (dl->atm.N != -1) && (dl->atm.Cn[1] != -1)); |
| 310 | break; |
| 311 | case edChi1: |
| 312 | case edChi2: |
| 313 | case edChi3: |
| 314 | case edChi4: |
| 315 | case edChi5: |
| 316 | case edChi6: |
| 317 | ddd = Dih - edChi1; |
| 318 | b = ((dl->atm.Cn[ddd] != -1) && (dl->atm.Cn[ddd+1] != -1) && |
| 319 | (dl->atm.Cn[ddd+2] != -1) && (dl->atm.Cn[ddd+3] != -1)); |
| 320 | break; |
| 321 | default: |
| 322 | pr_dlist(stdoutstdout, 1, dl, 1, 0, TRUE1, TRUE1, TRUE1, TRUE1, MAXCHIedMax-3); |
| 323 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxana/dlist.c", 323, "Non existant dihedral %d in file %s, line %d", |
| 324 | Dih, __FILE__"/home/alexxy/Develop/gromacs/src/gromacs/gmxana/dlist.c", __LINE__324); |
| 325 | } |
| 326 | return b; |
| 327 | } |
| 328 | |
| 329 | static void pr_one_ro(FILE *fp, t_dlist *dl, int nDih, real gmx_unused__attribute__ ((unused)) dt) |
| 330 | { |
| 331 | int k; |
| 332 | for (k = 0; k < NROT4; k++) |
| 333 | { |
| 334 | fprintf(fp, " %6.2f", dl->rot_occ[nDih][k]); |
| 335 | } |
| 336 | fprintf(fp, "\n"); |
| 337 | } |
| 338 | |
| 339 | static void pr_ntr_s2(FILE *fp, t_dlist *dl, int nDih, real dt) |
| 340 | { |
| 341 | fprintf(fp, " %6.2f %6.2f\n", (dt == 0) ? 0 : dl->ntr[nDih]/dt, dl->S2[nDih]); |
| 342 | } |
| 343 | |
| 344 | void pr_dlist(FILE *fp, int nl, t_dlist dl[], real dt, int printtype, |
| 345 | gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bOmega, int maxchi) |
| 346 | { |
| 347 | int i, Xi; |
| 348 | |
| 349 | void (*pr_props)(FILE *, t_dlist *, int, real); |
| 350 | |
| 351 | /* Analysis of dihedral transitions etc */ |
| 352 | |
| 353 | if (printtype == edPrintST) |
| 354 | { |
| 355 | pr_props = pr_ntr_s2; |
| 356 | fprintf(stderrstderr, "Now printing out transitions and OPs...\n"); |
| 357 | } |
| 358 | else |
| 359 | { |
| 360 | pr_props = pr_one_ro; |
| 361 | fprintf(stderrstderr, "Now printing out rotamer occupancies...\n"); |
| 362 | fprintf(fp, "\nXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX\n\n"); |
| 363 | } |
| 364 | |
| 365 | /* change atom numbers from 0 based to 1 based */ |
| 366 | for (i = 0; (i < nl); i++) |
| 367 | { |
| 368 | fprintf(fp, "Residue %s\n", dl[i].name); |
| 369 | if (printtype == edPrintST) |
| 370 | { |
| 371 | fprintf(fp, " Angle [ AI, AJ, AK, AL] #tr/ns S^2D \n" |
| 372 | "--------------------------------------------\n"); |
| 373 | } |
| 374 | else |
| 375 | { |
| 376 | fprintf(fp, " Angle [ AI, AJ, AK, AL] rotamers 0 g(-) t g(+)\n" |
| 377 | "--------------------------------------------\n"); |
| 378 | } |
| 379 | if (bPhi) |
| 380 | { |
| 381 | fprintf(fp, " Phi [%5d,%5d,%5d,%5d]", |
| 382 | (dl[i].atm.H == -1) ? 1+dl[i].atm.minC : 1+dl[i].atm.H, |
| 383 | 1+dl[i].atm.N, 1+dl[i].atm.Cn[1], 1+dl[i].atm.C); |
| 384 | pr_props(fp, &dl[i], edPhi, dt); |
| 385 | } |
| 386 | if (bPsi) |
| 387 | { |
| 388 | fprintf(fp, " Psi [%5d,%5d,%5d,%5d]", 1+dl[i].atm.N, 1+dl[i].atm.Cn[1], |
| 389 | 1+dl[i].atm.C, 1+dl[i].atm.O); |
| 390 | pr_props(fp, &dl[i], edPsi, dt); |
| 391 | } |
| 392 | if (bOmega && has_dihedral(edOmega, &(dl[i]))) |
| 393 | { |
| 394 | fprintf(fp, " Omega [%5d,%5d,%5d,%5d]", 1+dl[i].atm.minCalpha, 1+dl[i].atm.minC, |
| 395 | 1+dl[i].atm.N, 1+dl[i].atm.Cn[1]); |
| 396 | pr_props(fp, &dl[i], edOmega, dt); |
| 397 | } |
| 398 | for (Xi = 0; Xi < MAXCHIedMax-3; Xi++) |
| 399 | { |
| 400 | if (bChi && (Xi < maxchi) && (dl[i].atm.Cn[Xi+3] != -1) ) |
| 401 | { |
| 402 | fprintf(fp, " Chi%d[%5d,%5d,%5d,%5d]", Xi+1, 1+dl[i].atm.Cn[Xi], |
| 403 | 1+dl[i].atm.Cn[Xi+1], 1+dl[i].atm.Cn[Xi+2], |
| 404 | 1+dl[i].atm.Cn[Xi+3]); |
| 405 | pr_props(fp, &dl[i], Xi+edChi1, dt); /* Xi+2 was wrong here */ |
| 406 | } |
| 407 | } |
| 408 | fprintf(fp, "\n"); |
| 409 | } |
| 410 | } |
| 411 | |
| 412 | |
| 413 | |
| 414 | int pr_trans(FILE *fp, int nl, t_dlist dl[], real dt, int Xi) |
| 415 | { |
| 416 | /* never called at the moment */ |
| 417 | |
| 418 | int i, nn, nz; |
| 419 | |
| 420 | nz = 0; |
| 421 | fprintf(fp, "\\begin{table}[h]\n"); |
| 422 | fprintf(fp, "\\caption{Number of dihedral transitions per nanosecond}\n"); |
| 423 | fprintf(fp, "\\begin{tabular}{|l|l|}\n"); |
| 424 | fprintf(fp, "\\hline\n"); |
| 425 | fprintf(fp, "Residue\t&$\\chi_%d$\t\\\\\n", Xi+1); |
| 426 | for (i = 0; (i < nl); i++) |
| 427 | { |
| 428 | nn = dl[i].ntr[Xi]/dt; |
| 429 | |
| 430 | if (nn == 0) |
| 431 | { |
| 432 | fprintf(fp, "%s\t&\\HL{%d}\t\\\\\n", dl[i].name, nn); |
| 433 | nz++; |
| 434 | } |
| 435 | else if (nn > 0) |
| 436 | { |
| 437 | fprintf(fp, "%s\t&\\%d\t\\\\\n", dl[i].name, nn); |
| 438 | } |
| 439 | } |
| 440 | fprintf(fp, "\\hline\n"); |
| 441 | fprintf(fp, "\\end{tabular}\n"); |
| 442 | fprintf(fp, "\\end{table}\n\n"); |
| 443 | |
| 444 | return nz; |
| 445 | } |