Merge branch 'devel' into feature-ga

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

diff --git a/source/unres/src_MD/src/kinetic_lesyng.f b/source/unres/src_MD/src/kinetic_lesyng.f
deleted file mode 100644 (file)
index 8535f5d..0000000
--- a/source/unres/src_MD/src/kinetic_lesyng.f
+++ /dev/null
@@ -1,104 +0,0 @@
-       subroutine kinetic(KE_total)
-c----------------------------------------------------------------
-c   This subroutine calculates the total kinetic energy of the chain
-c-----------------------------------------------------------------
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.VAR'
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.MD'
-      include 'COMMON.IOUNITS'
-      double precision KE_total
-                                                             
-      integer i,j,k
-      double precision KEt_p,KEt_sc,KEr_p,KEr_sc,incr(3),
-     & mag1,mag2,v(3) 
-       
-      KEt_p=0.0d0
-      KEt_sc=0.0d0
-c      write (iout,*) "ISC",(isc(itype(i)),i=1,nres)
-c   The translational part for peptide virtual bonds      
-      do j=1,3
-        incr(j)=d_t(j,0)
-      enddo
-      do i=nnt,nct-1
-c        write (iout,*) "Kinetic trp:",i,(incr(j),j=1,3)
-        do j=1,3
-          v(j)=incr(j)+0.5d0*d_t(j,i)
-       enddo
-        vtot(i)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
-        KEt_p=KEt_p+(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))            
-        do j=1,3
-          incr(j)=incr(j)+d_t(j,i)
-        enddo
-      enddo
-c      write(iout,*) 'KEt_p', KEt_p
-c The translational part for the side chain virtual bond     
-c Only now we can initialize incr with zeros. It must be equal
-c to the velocities of the first Calpha.
-      do j=1,3
-        incr(j)=d_t(j,0)
-      enddo
-      do i=nnt,nct
-        iti=itype(i)
-        if (itype(i).eq.10) then
-          do j=1,3
-            v(j)=incr(j)
-         enddo   
-        else
-          do j=1,3
-            v(j)=incr(j)+d_t(j,nres+i)
-         enddo
-        endif
-c        write (iout,*) "Kinetic trsc:",i,(incr(j),j=1,3)
-c        write (iout,*) "i",i," msc",msc(iti)," v",(v(j),j=1,3)
-        KEt_sc=KEt_sc+msc(iti)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))         
-        vtot(i+nres)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
-        do j=1,3
-          incr(j)=incr(j)+d_t(j,i)
-        enddo
-      enddo
-c      goto 111
-c      write(iout,*) 'KEt_sc', KEt_sc
-c  The part due to stretching and rotation of the peptide groups
-       KEr_p=0.0D0
-       do i=nnt,nct-1
-c        write (iout,*) "i",i
-c        write (iout,*) "i",i," mag1",mag1," mag2",mag2
-        do j=1,3
-         incr(j)=d_t(j,i)
-       enddo
-c        write (iout,*) "Kinetic rotp:",i,(incr(j),j=1,3)
-         KEr_p=KEr_p+(incr(1)*incr(1)+incr(2)*incr(2)
-     &   +incr(3)*incr(3))
-       enddo  
-c      goto 111
-c       write(iout,*) 'KEr_p', KEr_p
-c  The rotational part of the side chain virtual bond
-       KEr_sc=0.0D0
-       do i=nnt,nct
-        iti=itype(i)
-        if (itype(i).ne.10) then
-        do j=1,3
-         incr(j)=d_t(j,nres+i)
-       enddo
-c        write (iout,*) "Kinetic rotsc:",i,(incr(j),j=1,3)
-       KEr_sc=KEr_sc+Isc(iti)*(incr(1)*incr(1)+incr(2)*incr(2)+
-     &   incr(3)*incr(3))
-        endif
-       enddo
-c The total kinetic energy     
-  111  continue
-c       write(iout,*) 'KEr_sc', KEr_sc
-       KE_total=0.5d0*(mp*KEt_p+KEt_sc+0.25d0*Ip*KEr_p+KEr_sc)         
-c       write (iout,*) "KE_total",KE_total
-       return
-       end     
-       
-       
-       
-