X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_Eshel%2Fsizes.i;fp=source%2Funres%2Fsrc_Eshel%2Fsizes.i;h=45c44ff51958e0a280b357c12635a27937c1e2f6;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git diff --git a/source/unres/src_Eshel/sizes.i b/source/unres/src_Eshel/sizes.i new file mode 100644 index 0000000..45c44ff --- /dev/null +++ b/source/unres/src_Eshel/sizes.i @@ -0,0 +1,83 @@ +c +c +c ################################################### +c ## COPYRIGHT (C) 1992 by Jay William Ponder ## +c ## All Rights Reserved ## +c ################################################### +c +c ############################################################# +c ## ## +c ## sizes.i -- parameter values to set array dimensions ## +c ## ## +c ############################################################# +c +c +c "sizes.i" sets values for critical array dimensions used +c throughout the software; these parameters will fix the size +c of the largest systems that can be handled; values too large +c for the computer's memory and/or swap space to accomodate +c will result in poor performance or outright failure +c +c parameter: maximum allowed number of: +c +c maxatm atoms in the molecular system +c maxval atoms directly bonded to an atom +c maxgrp user-defined groups of atoms +c maxtyp force field atom type definitions +c maxclass force field atom class definitions +c maxkey lines in the keyword file +c maxrot bonds for torsional rotation +c maxvar optimization variables (vector storage) +c maxopt optimization variables (matrix storage) +c maxhess off-diagonal Hessian elements +c maxlight sites for method of lights neighbors +c maxvib vibrational frequencies +c maxgeo distance geometry points +c maxcell unit cells in replicated crystal +c maxring 3-, 4-, or 5-membered rings +c maxfix geometric restraints +c maxbio biopolymer atom definitions +c maxres residues in the macromolecule +c maxamino amino acid residue types +c maxnuc nucleic acid residue types +c maxbnd covalent bonds in molecular system +c maxang bond angles in molecular system +c maxtors torsional angles in molecular system +c maxpi atoms in conjugated pisystem +c maxpib covalent bonds involving pisystem +c maxpit torsional angles involving pisystem +c +c + integer maxatm,maxval,maxgrp + integer maxtyp,maxclass,maxkey + integer maxrot,maxopt + integer maxhess,maxlight,maxvib + integer maxgeo,maxcell,maxring + integer maxfix,maxbio + integer maxamino,maxnuc,maxbnd + integer maxang,maxtors,maxpi + integer maxpib,maxpit + parameter (maxatm=maxres2) + parameter (maxval=8) + parameter (maxgrp=1000) + parameter (maxtyp=3000) + parameter (maxclass=500) + parameter (maxkey=10000) + parameter (maxrot=1000) + parameter (maxopt=1000) + parameter (maxhess=1000000) + parameter (maxlight=8*maxatm) + parameter (maxvib=1000) + parameter (maxgeo=1000) + parameter (maxcell=10000) + parameter (maxring=10000) + parameter (maxfix=10000) + parameter (maxbio=10000) + parameter (maxamino=31) + parameter (maxnuc=12) + parameter (maxbnd=2*maxatm) + parameter (maxang=3*maxatm) + parameter (maxtors=4*maxatm) + parameter (maxpi=100) + parameter (maxpib=2*maxpi) + parameter (maxpit=4*maxpi)