# # steric error message file # # E_BLANK 0 # # E_NOPARM 1 No atomic parameter file found 1 This file should be called steric.par and is searched for firstly in the 1 current directory and then in the directory defined by the environmental 1 variable STERICHOME. 1 It should contains lines with the following fields: 1 atom type name containing no spaces (eg. C for carbon) 1 van der Waals radius in Angstroms 1 covalent radius in Angstroms 1 separated by spaces only 1 All atoms will be assigned the default radius (1.0 Angstroms). 1 If you have an appropriate file you can still load it with the "file 1 load" command. # # E_FORCED 2 Forced exit from steric ! # # E_NOMEM 3 not enough memory in heap for allocation # # E_FTYPE 4 Unknown filetype. 4 Steric reads the first line of the input data file in order to 4 determine what it's type is. Currently only three files can 4 be read: 4 command (normally with .inp extension) - first 7 characters 4 are #steric 4 This file contains normal commands as would otherwise 4 be input from the keyboard 4 steric (normally with .stc extension) - first 6 characters 4 are STERIC 4 This file is created by steric with the save command 4 biograph (normally with .bgf extension) - first 6 characters 4 are BIOGRF 4 This file is created by cerius2 4 alchemy (normally with .mol extension) - fields 2 4 and 6 4 are ATOMS, BONDS, and CHARGES, (commas included). 4 This file is created by alchemy # # E_LOAD 5 Error loading atomic data file # # E_NOATOM 6 No atoms found in file # # E_NOBOND 7 No bonds found in file # # E_NOTITL 8 No title found in file # # E_BDATOM 9 Bad atom line(s) found # # E_IMBOND 10 Impossible bond attempted # # E_ATMNUM 11 Atomic count mismatch # # E_BDFILE 12 Unable to open file 12 Either because the file is missing or because of incorrect 12 formatting in the file. # # E_NOHELP 13 No help file found 13 This file should be called steric.hlp and is searched for firstly in the 13 current directory, and then in the directory specified by the STERICHOME 13 environment variable. 13 If it is elsewhere on the computer, copy it to the current directory. # # E_? 14 ? 14 ? # # E_BDBASE 15 Warning: Bad basis vectors found 15 This means that steric was unable to find good basis vectors for 15 the atoms loaded. Some calculations are likely to be suspect. # # E_BDPROJ 16 Warning: Bad projection found 16 This means that steric was unable to find a good projection for 16 the atoms loaded. Some calculations are likely to be suspect. # # E_NOCOMM 17 No commands set up 17 This means that steric has been unable to properly set up the 17 branched command structure. The only likely reason for this is 17 a serious error in the compile/link setup. Make sure all modules 17 required are included, and all include files are available. # # E_BDCOMM 18 Bad command structure 18 The branched command structure is corrupt. this is likely to 18 result in unpredictable events. Rather exit and restart. # # E_NOTAVL 19 Option not yet available 19 If this is an urgently required option, simply contact the 19 programmer, Craig Taverner. # # E_BDHGQ 20 HGQ values greater than PI 20 are to be frowned upon (quoted from code my Michael). # # E_STOBIG 21 Calculated solid angle was > 4*PI 21 It was therefore reduced to 4*PI. # # E_STOSML 22 Calculated solid angle was < 0.0 22 It was therefore increased to 0.0. # # E_MTOBIG 23 Maximum profile value was > total steric value 23 This should not be the case. I recommend further investigation. # # E_MTOSML 24 Maximum profile value was < 0.0 24 This should not be the case. I recommend further investigation. # # E_MTBOLD 25 This is a known error in the 25 old leach algorithm when it does not have the secondary correction 25 condition in use. Change the settings to use this condition. # # E_OPCONF 26 Conformer file cannot be opened as a 26 molecule data file simply because it contains no atom type information. 26 You must load a normal molecule data file and then use the calculate 26 conformer option to access this file. # # E_NOTCNF 27 File opened is not a conformer file 27 If you wish to do the conformer average calculation, you must have an 27 ASCII conformer file with the same name as your molecule input file 27 but with a different extension. The default extension is .trj 27 Currently only ASCII Biograph trajectory files and Biosym .car files 27 are understood. # # E_CONFOP 28 Unable to open the conformer file 28 Make sure that either the conformer file has the same name as the 28 molecule data file but with the extension .trj, or enter the correct 28 filename next time. # # E_CONFAT 29 Wrong number of atoms found in conformation file 29 Make sure that the right file for the right molecule is being loaded. # # E_UNKNOW 30 Unrecognized name or number. # # E_SVTOBG 31 Semi vertex angle calculated greater 31 than or equal to PI. 31 This means that the origin is at the surface of, or with an atom. 31 Obviously any steric results on this data will not be very meaningful. 31 I strongly advise you either move the origin, or get rid of the 31 offending atom. View the molecule data to see which atom is too close 31 to the origin. # # E_BDPARM 32 Atomic parameter table missing. 32 It should have been found in the file steric.par # # E_BDBOND 33 Bad bond found in bonding table. 33 Attempt was made to define a bond between two atoms that already have 33 a bond of a different type defined. # # E_OPNOUT 34 Unable to open output file. # # E_SQRTNG 35 Attempt to take the square root 35 of a negative number. 35 This is usually indicative of a more serious problem 35 in the code or the data. # # E_NEGSLD 36 Negative solid angle from integration 36 The integration calculation yielded a negative solid angle. This was 36 therefore returned as 0.0 36 This is indicative of excessively large ellipse integrations. 36 If no phi range over 2Pi warning was given, then I haven't the foggiest. # # E_PNOTPI 37 Total phi range for integration != 2Pi 37 This is most likely due to unexpected multiple overlap combination. 37 The best solution is see if the programmer can come up with a 37 miraculous solution to somehow take the new combination into account. 37 Although the phi ranges have now been changed, 37 do not rely on the validity of the next result. # # E_BAD_G 38 Error in calculation of G 38 Despite all indications that the expected level of multiple overlap 38 occurs, the calculated G does not lie within all specified cones. 38 This combination is therefore rejected. # # E_UNSING 39 Unexpected single atom solid angle 39 Single atom solid angles should not occur in overlap calculations 39 because they all involve total overlap, and therefore should have 39 been discarded automatically before even the summing of single 39 atom solid angles. Clearly something is seriously wrong. # # E_LEVHI 40 Recursive function level too hi 40 This must be a programming error # # E_BADORD 41 Wrong order of overlap passed to recursive function 41 This must be a programming error # # E_BADFRK 42 Unable to fork steric 42 Probably not enough memory available # # E_NOGRPS 43 No groups defined for this molecule 43 You can only work with defined groups # # E_NOGRPF 44 No group definition file found 44 The file steric.grp should be in the current directory, and should 44 contain the definitions of recognized groups. # # E_UNKGRP 45 Unrecognized group 45 Check that the group is properly defined in the steric.grp file. # # E_NOCELL 46 No unit cell line in fractional coordinate file 46 Will default to 1.0 1.0 1.0 90.0 90.0 90.0 # # E_BADCEL 47 Error reading unit cell information 47 Hopefully your coordinates are actually Cartesian # # E_NOMOL 48 No molecule data loaded # # E_LDGRP 49 Error loading group definition from group file # # E_TOMGRP 50 More than one group definition matches 50 The file steric.grp contains more than one group definition that matches 50 the group name requested. Clean up steric.grp! 50 The last matching definition will be used. # # E_NOFGRP 51 Error finding specific group 51 Required group may not be in the molecule # # E_ENDFRC 52 Warning Current molecules fractional coordinates invalid 52 The current operation has invalidated the fractional coordinates used in 52 the current molecule. All future operations can only be performed as if 52 the molecule had only Cartesian coordinates. All symmetry operators are 52 being removed, and the fractional coordinate memory is being replaced by 52 the Cartesian coordinate memory for all atoms. # # E_NOOVER 53 No overlap found 53 The subroutine running expected to be sent data regarding a case of 53 atomic overlap. This was not so. Check the code. # # E_NEGARE 54 Negative area 54 An area < 0.0 was calculated for this region. Check the code. # # E_GNOTPI 55 Total gamma range for area calculation != 2pi 55 This is most likely due to unexpected multiple overlap combination. 55 The best solution is see if the programmer can come up with a 55 miraculous solution to somehow take the new combination into account. 55 This result may be somewhat dubious. # # E_ATOSML 56 Calculated projected area was < 0.0 56 It was therefore increased to 0.0. # # E_OUTRNG 57 Value entered is out of range 57 Try more conservative values. # # E_EXRANG 58 Exceeded array size 58 Program tried to write out of profile array. Code is dubious. # # E_BDCIRC 59 Circle badly defined 59 This is a generic error for any situation in which a circle memory 59 parameters do not match expectations. # # E_BDMINT 60 Intersept vector badly defined 60 This is a generic error for any situation in which intersept memory 60 parameters do not match expectations. # # # # # # # # # end of steric error messages #