Adam's lipid and dfa corrections

[unres.git] / source / cluster / wham / src-HCD / initialize.f

diff --git a/source/cluster/wham/src-HCD/initialize.f b/source/cluster/wham/src-HCD/initialize.f
deleted file mode 100644 (file)
index 12ea156..0000000
--- a/source/cluster/wham/src-HCD/initialize.f
+++ /dev/null
@@ -1,99 +0,0 @@
-      subroutine initialize
-C 
-C Define constants and zero out tables.
-C
-      implicit real*8 (a-h,o-z)
-      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.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
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.NAMES'
-      include 'COMMON.FFIELD'
-      data restyp /
-     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
-     & 'DSG','DGN','DSN','DTH',
-     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
-     &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
-     &'AIB','ABU','D'/
-      data onelet /
-     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
-     &'a','y','w','v','l','i','f','m','c','x',
-     &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
-      data potname /'LJ','LJK','BP','GB','GBV'/
-      data potname /'LJ','LJK','BP','GB','GBV'/
-      end