compiling cluster before tests

[unres.git] / source / cluster / wham / src-M / readrtns.F

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index a832e50..936cb42 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -15,6 +15,7 @@ C
       include 'COMMON.FFIELD'
       include 'COMMON.FREE'
       include 'COMMON.INTERACT'
+      include "COMMON.SPLITELE"
       character*320 controlcard,ucase
 #ifdef MPL
       include 'COMMON.INFO'
@@ -28,6 +29,13 @@ C
       call readi(controlcard,'RESCALE',rescale_mode,2)
       call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
       write (iout,*) "DISTCHAINMAX",distchainmax
+C Reading the dimensions of box in x,y,z coordinates
+      call reada(controlcard,'BOXX',boxxsize,100.0d0)
+      call reada(controlcard,'BOXY',boxysize,100.0d0)
+      call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+      call reada(controlcard,"R_CUT",r_cut,15.0d0)
+      call reada(controlcard,"LAMBDA",rlamb,0.3d0)
       call readi(controlcard,'PDBOUT',outpdb,0)
       call readi(controlcard,'MOL2OUT',outmol2,0)
       refstr=(index(controlcard,'REFSTR').gt.0)
@@ -96,7 +104,7 @@ C
       double precision x(maxvar)
       integer itype_pdb(maxres)
       logical seq_comp
-      integer i,j
+      integer i,j,kkk
 C
 C Body
 C
@@ -303,9 +311,10 @@ c      endif
           nstart_sup=nnt
           nstart_seq=nnt
           nsup=nct-nnt+1
+          kkk=1
           do i=1,2*nres
             do j=1,3
-              cref(j,i)=c(j,i)
+              cref(j,i,kkk)=c(j,i)
             enddo
           enddo
         endif