rename

[unres4.git] / source / unres / check_bond.F90

diff --git a/source/unres/check_bond.F90 b/source/unres/check_bond.F90
new file mode 100644 (file)
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+++ b/source/unres/check_bond.F90
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+      module check_bond_
+ 
+      use names
+      use geometry_data
+      use energy_data
+      use geometry, only: chainbuild
+      use energy, only: etotal
+      implicit none
+!-----------------------------------------------------------------------------
+      contains
+!-----------------------------------------------------------------------------
+! check_bond.f
+!-----------------------------------------------------------------------------
+      subroutine check_bond
+! Subroutine is checking if the fitted function which describs sc_rot_pot
+! is correct, printing, alpha,beta, energy, data - for some known theta. 
+! theta angle is read from the input file. Sc_rot_pot are printed 
+! for the second  residue in sequance.
+!       include 'DIMENSIONS'
+!       include 'COMMON.VAR'
+!       include 'COMMON.GEO'
+!       include 'COMMON.INTERACT'
+!       include 'COMMON.CHAIN'
+       real(kind=8),dimension(0:n_ene) :: energia
+!el local variables
+       integer :: it,i
+
+       it=itype(2)
+       do i=1,101
+         vbld(nres+2)=0.5d0+0.05d0*(i-1)
+         call chainbuild
+         call etotal(energia)
+         write (2,*) vbld(nres+2),energia(17)
+       enddo
+      return
+      end subroutine check_bond
+
+      end module check_bond_