subroutine initialize C C Define constants and zero out tables. C include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.TORSION' include 'COMMON.FFIELD' include 'COMMON.SBRIDGE' include 'COMMON.MCM' include 'COMMON.MINIM' include 'COMMON.DERIV' C C The following is just to define auxiliary variables used in angle conversion C pi=4.0D0*datan(1.0D0) dwapi=2.0D0*pi dwapi3=pi/3.0D0 pipol=0.5D0*pi deg2rad=pi/180.0D0 rad2deg=1.0D0/deg2rad angmin=10.0D0*deg2rad C Assign virtual-bond length vbl=3.8D0 vblinv=1.0D0/vbl vblinv2=vblinv*vblinv C C Define I/O units. C inp= 1 iout= 2 ipdbin= 3 ipdb= 7 igeom= 8 intin= 9 istat= 17 imol2= 18 jplot= 19 jstatin=10 jstatout=11 C C Zero out tables. C do i=1,maxres2 do j=1,3 c(j,i)=0.0D0 dc(j,i)=0.0D0 enddo enddo do i=1,maxres do j=1,3 xloc(j,i)=0.0D0 enddo enddo C Initialize the bridge arrays ns=0 nss=0 nhpb=0 do i=1,maxss iss(i)=0 enddo do i=1,maxdim dhpb(i)=0.0D0 enddo do i=1,maxres ihpb(i)=0 jhpb(i)=0 enddo C C Initialize timing. C call set_timers return end c------------------------------------------------------------------------- block data chuj include 'DIMENSIONS' include 'COMMON.NAMES' include 'COMMON.FFIELD' data restyp / &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ data onelet / &'C','M','F','I','L','V','W','Y','A','G','T', &'S','Q','N','E','D','H','R','K','P','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ end