source/cluster/wham/src/initialize.f

   1       subroutine initialize
   2 C
   3 C Define constants and zero out tables.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'COMMON.IOUNITS'
   8       include 'COMMON.CHAIN'
   9       include 'COMMON.INTERACT'
  10       include 'COMMON.GEO'
  11       include 'COMMON.LOCAL'
  12       include 'COMMON.TORSION'
  13       include 'COMMON.FFIELD'
  14       include 'COMMON.SBRIDGE'
  15       include 'COMMON.MINIM'
  16       include 'COMMON.DERIV'
  17 C
  18 C The following is just to define auxiliary variables used in angle conversion
  19 C
  20       pi=4.0D0*datan(1.0D0)
  21       dwapi=2.0D0*pi
  22       dwapi3=pi/3.0D0
  23       pipol=0.5D0*pi
  24       deg2rad=pi/180.0D0
  25       rad2deg=1.0D0/deg2rad
  26       angmin=10.0D0*deg2rad
  27 C Assign virtual-bond length
  28       vbl=3.8D0
  29       vblinv=1.0D0/vbl
  30       vblinv2=vblinv*vblinv
  31 C
  32 C Define I/O units.
  33 C
  34       inp=    1
  35       iout=   2
  36       ipdbin= 3
  37       ipdb=   7
  38       igeom=  8
  39       intin=  9
  40       istat= 17
  41       imol2= 18
  42       jplot= 19
  43       jstatin=10
  44       jstatout=11
  45 C
  46 C Zero out tables.
  47 C
  48       do i=1,maxres2
  49         do j=1,3
  50           c(j,i)=0.0D0
  51           dc(j,i)=0.0D0
  52         enddo
  53       enddo
  54       do i=1,maxres
  55         do j=1,3
  56           xloc(j,i)=0.0D0
  57         enddo
  58       enddo
  59 C Initialize the bridge arrays
  60       ns=0
  61       nss=0
  62       nhpb=0
  63       do i=1,maxss
  64         iss(i)=0
  65       enddo
  66       do i=1,maxdim
  67         dhpb(i)=0.0D0
  68       enddo
  69       do i=1,maxres
  70         ihpb(i)=0
  71         jhpb(i)=0
  72       enddo
  73 C
  74 C Initialize timing.
  75 C
  76       call set_timers
  77       return
  78       end
  79 c-------------------------------------------------------------------------
  80       block data chuj
  81       implicit real*8 (a-h,o-z)
  82       include 'DIMENSIONS'
  83       include 'COMMON.NAMES'
  84       include 'COMMON.FFIELD'
  85       data restyp /
  86      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
  87      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
  88       data onelet /
  89      &'C','M','F','I','L','V','W','Y','A','G','T',
  90      &'S','Q','N','E','D','H','R','K','P','X'/
  91       data potname /'LJ','LJK','BP','GB','GBV'/
  92       end