newest dihed constr added

[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 6083686..a26a0aa 100644 (file)
--- a/source/unres/data/energy_data.f90
+++ b/source/unres/data/energy_data.f90
@@ -3,7 +3,7 @@
       use names
 !-----------------------------------------------------------------------------
 ! Max. number of energy intervals
-      integer,parameter :: max_ene=21 !10
+      integer,parameter :: max_ene=49 !10
 !-----------------------------------------------------------------------------
 ! Maximum number of terms in SC bond-stretching potential
       integer,parameter :: maxbondterm=3
@@ -274,9 +274,9 @@
       integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
       integer :: idihconstr_start,idihconstr_end, &
        ithetaconstr_start,ithetaconstr_end
-      real(kind=8) :: ftors
+!      real(kind=8) :: ftors
       real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
-      real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
+      real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
       real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
 
 !-----------------------------------------------------------------------------
@@ -360,7 +360,7 @@
         sigma_scpho,                         &
         sigmap1_scpho,sigmap2_scpho,&
         aa_scpho,bb_scpho,wqq_scpho,epsintab_scpho,alphapol_scpho,&
-        rborn_scphoi,rborn_scphoj,dhead_scphoi
+        rborn_scphoi,rborn_scphoj,dhead_scphoi,alphi_scpho
 
          real(kind=8),dimension(:,:), allocatable :: alphasur_scpho, &
         chi_scpho,chipp_scpho,chis_scpho,              &