working torsional

[unres4.git] / source / unres / data / energy_data.f90

diff --git a/source/unres/data/energy_data.f90 b/source/unres/data/energy_data.f90
index c41fc11..844aa85 100644 (file)
--- a/source/unres/data/energy_data.f90
+++ b/source/unres/data/energy_data.f90
@@ -65,7 +65,8 @@
       real(kind=8) :: wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,&
        wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
        wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
-       wbond_nucl,wang_nucl
+       wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
+       wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpsb
 #ifdef CLUSTER
       real(kind=8) :: scalscp
 #endif
@@ -179,7 +180,8 @@
        iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
        iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
        ilip_start,ilip_end,itube_start,itube_end
-      integer :: ibond_nucl_start,ibond_nucl_end, &
+      integer :: ibond_nucl_start,ibond_nucl_end,iphi_nucl_start,&
+       iphi_nucl_end,iphid_nucl_start,iphid_nucl_end,& 
        ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end
       integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
        ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
@@ -261,6 +263,15 @@
       integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
       integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
       integer :: ntortyp,nterm_old
+!------torsion nucleic
+      real(kind=8),dimension(:,:),allocatable :: v0_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
+      real(kind=8),dimension(:,:,:),allocatable :: v1_nucl,v2_nucl !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
+      real(kind=8),dimension(:,:,:),allocatable :: vlor1_nucl !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
+      real(kind=8),dimension(:,:,:),allocatable :: vlor2_nucl,vlor3_nucl !(maxlor,maxtor,maxtor)
+      integer,dimension(:),allocatable :: itortyp_nucl !(-ntyp1:ntyp1)
+      integer,dimension(:,:),allocatable :: nterm_nucl,nlor_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
+      integer :: ntortyp_nucl,nterm_old_nucl
+
 ! 6/23/01 - constants for double torsionals
 !      common /torsiond/ 
       real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s