/**************************************************************************/ /****************** STERIC error call declarations **********************/ /**************************************************************************/ #define E_BLANK 0 /* no error message */ #define E_NOPARM 1 /* no parameter file found */ #define E_FORCED 2 /* forced exit (like control-break) */ #define E_NOMEM 3 /* no more memory available from heap */ #define E_FTYPE 4 /* unknown filetype */ #define E_LOAD 5 /* unable to load data file */ #define E_NOATOM 6 /* no atoms found in file */ #define E_NOBOND 7 /* no bonds found in file */ #define E_NOTITL 8 /* no title found in file */ #define E_BDATOM 9 /* bad atom line in file */ #define E_IMBOND 10 /* impossible bond */ #define E_ATMNUM 11 /* atomic count mismatch */ #define E_BDFILE 12 /* incorrect formatting in file */ #define E_NOHELP 13 /* no help file found */ #define E_BDBASE 15 /* bad basis vectors */ #define E_BDPROJ 16 /* bad z projection */ #define E_NOCOMM 17 /* no commands set up */ #define E_BDCOMM 18 /* bad structure in commands setup */ #define E_NOTAVL 19 /* Option not yet available */ #define E_BDHGQ 20 /* HGQ was greater than PI */ #define E_STOBIG 21 /* Solid angle to big (>4*PI) */ #define E_STOSML 22 /* Solid angle to small (<0.0) */ #define E_MTOBIG 23 /* maximum profile value > total steric value */ #define E_MTOSML 24 /* maximum profile value < total steric value */ #define E_MTBOLD 25 /* E_MTOBIG ellaborated for old leach alg. */ #define E_OPCONF 26 /* Attempt to open conformer file as molecule */ #define E_NOTCNF 27 /* File opened was not a conformer file */ #define E_CONFOP 28 /* Unable to open conformer file */ #define E_CONFAT 29 /* Wrong number of atoms in conformation file */ #define E_UNKNOW 30 /* Unrecognised name or number (atom or mol.) */ #define E_SVTOBG 31 /* SV angle >= PI calculated */ #define E_BDPARM 32 /* Parameter table gone missing ??? */ #define E_BDBOND 33 /* Bad bond found in bonding table */ #define E_OPNOUT 34 /* Unable to open output file */ #define E_SQRTNG 35 /* Attempt to take square root of negative */ #define E_NEGSLD 36 /* Negative solid from integration */ #define E_PNOTPI 37 /* Total phi range for integration not = PI */ #define E_BAD_G 38 /* miscalculation of G for multiple overlap */ #define E_UNSING 39 /* unexpected single solid (total overlap) */ #define E_LEVHI 40 /* recursive level too hi, should never occur */ #define E_BADORD 41 /* wrong order of overlap passed to recursive */ #define E_BADFRK 42 /* fork() was unsucessfull */ #define E_NOGRPS 43 /* molecule has no defined groups */ #define E_NOGRPF 44 /* group definition file steric.grp missing */ #define E_UNKGRP 45 /* unrecognised group */ #define E_NOCELL 46 /* no CELL line in fractional coord file */ #define E_BADCEL 47 /* error reading in cell line */ #define E_NOMOL 48 /* no molecule data */ #define E_LDGRP 49 /* error loading group from group file */ #define E_TOMGRP 50 /* more than one group definition matches */ #define E_NOFGRP 51 /* error finding required group */ #define E_ENDFRC 52 /* fractional coordinates ended */ #define E_NOOVER 53 /* no overlap found in subroutine expecting it */ #define E_NEGARE 54 /* negative area from calculation */ #define E_GNOTPI 55 /* Total gamma range for area calc not 2PI */ #define E_ATOSML 56 /* projected area too small (<0.0) */ #define E_OUTRNG 57 /* value out of range */ #define E_EXRANG 58 /* exceeded array size */ #define E_BDCIRC 59 /* circle badly defined */ #define E_BDMINT 60 /* intersept vector memory badly defined */ /**************************************************************************/ /**************************************************************************/ /**************************************************************************/