Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / map.f

diff --git a/source/unres/src_MD/src/map.f b/source/unres/src_MD/src/map.f
deleted file mode 100644 (file)
index 6ea2632..0000000
--- a/source/unres/src_MD/src/map.f
+++ /dev/null
@@ -1,89 +0,0 @@
-      subroutine map
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.MAP'
-      include 'COMMON.VAR'
-      include 'COMMON.GEO'
-      include 'COMMON.DERIV'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.CONTROL'
-      include 'COMMON.TORCNSTR'
-      double precision energia(0:n_ene)
-      character*5 angid(4) /'PHI','THETA','ALPHA','OMEGA'/
-      double precision ang_list(10)
-      double precision g(maxvar),x(maxvar)
-      integer nn(10)
-      write (iout,'(a,i3,a)')'Energy map constructed in the following ',
-     &       nmap,' groups of variables:'
-      do i=1,nmap
-        write (iout,'(2a,i3,a,i3)') angid(kang(i)),' of residues ',
-     &   res1(i),' to ',res2(i)
-      enddo
-      nmax=nstep(1)
-      do i=2,nmap
-        if (nmax.lt.nstep(i)) nmax=nstep(i)
-      enddo
-      ntot=nmax**nmap
-      iii=0
-      write (istat,'(1h#,a14,29a15)') (" ",k=1,nmap),
-     &    (ename(print_order(k)),k=1,nprint_ene),"ETOT","GNORM"
-      do i=0,ntot-1
-        ii=i
-        do j=1,nmap
-          nn(j)=mod(ii,nmax)+1
-          ii=ii/nmax
-        enddo
-        do j=1,nmap
-          if (nn(j).gt.nstep(j)) goto 10
-        enddo
-        iii=iii+1
-Cd      write (iout,*) i,iii,(nn(j),j=1,nmap)
-        do j=1,nmap
-          ang_list(j)=ang_from(j)
-     &       +(nn(j)-1)*(ang_to(j)-ang_from(j))/nstep(j)
-          do k=res1(j),res2(j)
-            goto (1,2,3,4), kang(j)
-    1       phi(k)=deg2rad*ang_list(j)
-            if (minim) phi0(k-res1(j)+1)=deg2rad*ang_list(j)
-            goto 5
-    2       theta(k)=deg2rad*ang_list(j)
-            goto 5
-    3       alph(k)=deg2rad*ang_list(j)
-            goto 5
-    4       omeg(k)=deg2rad*ang_list(j)
-    5       continue
-          enddo ! k
-        enddo ! j
-        call chainbuild
-        if (minim) then 
-         call geom_to_var(nvar,x)
-         call minimize(etot,x,iretcode,nfun)
-         print *,'SUMSL return code is',iretcode,' eval ',nfun
-c         call intout
-        else
-         call zerograd
-         call geom_to_var(nvar,x)
-        endif
-         call etotal(energia(0))
-         etot = energia(0)
-         nf=1
-         nfl=3
-         call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
-         gnorm=0.0d0
-         do k=1,nvar
-           gnorm=gnorm+g(k)**2
-         enddo
-        etot=energia(0)
-
-        gnorm=dsqrt(gnorm)
-c        write (iout,'(6(1pe15.5))') (ang_list(k),k=1,nmap),etot,gnorm
-        write (istat,'(30e15.5)') (ang_list(k),k=1,nmap),
-     &   (energia(print_order(ii)),ii=1,nprint_ene),etot,gnorm
-c        write (iout,*) 'POINT',I,' ANGLES:',(ang_list(k),k=1,nmap)
-c        call intout
-c        call enerprint(energia)
-   10   continue
-      enddo ! i
-      return
-      end