Merge branch 'devel' into AFM

[unres.git] / source / unres / src_MD-M-newcorr / sizes.i

diff --git a/source/unres/src_MD-M-newcorr/sizes.i b/source/unres/src_MD-M-newcorr/sizes.i
new file mode 100644 (file)
index 0000000..45c44ff
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/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)