critical bugfix NARES_UNRES interface

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

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 45dd795..6c60e98 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -378,6 +378,13 @@
           wscbase=weights(46)
           wscpho=weights(47)
           wpeppho=weights(48)
+!      welpsb=weights(28)*fact(1)
+!
+!      wcorr_nucl= weights(37)*fact(1)
+!     wcorr3_nucl=weights(38)*fact(2)
+!     wtor_nucl=  weights(35)*fact(1)
+!     wtor_d_nucl=weights(36)*fact(2)
+
         endif
         time_Bcast=time_Bcast+MPI_Wtime()-time00
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
@@ -854,7 +861,7 @@
       epeppho=0.0
       endif
 !      call ecatcat(ecationcation)
-      print *,"after ebend", ebe_nucl
+!      print *,"after ebend", wtor_nucl 
 #ifdef TIMING
       time_enecalc=time_enecalc+MPI_Wtime()-time00
 #endif
@@ -1189,6 +1196,11 @@
       wtor=weights(13)*fact(1)
       wtor_d=weights(14)*fact(2)
       wsccor=weights(21)*fact(1)
+      welpsb=weights(28)*fact(1)
+      wcorr_nucl= weights(37)*fact(1)
+      wcorr3_nucl=weights(38)*fact(2)
+      wtor_nucl=  weights(35)*fact(1)
+      wtor_d_nucl=weights(36)*fact(2)
 
       return
       end subroutine rescale_weights
@@ -2724,7 +2736,7 @@
       integer :: i,iti1,iti,k,l
       real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2,cost1,sint1,&
        sint1sq,sint1cub,sint1cost1,b1k,b2k,aux
-       print *,"in set matrices"
+!       print *,"in set matrices"
 !
 ! Compute the virtual-bond-torsional-angle dependent quantities needed
 ! to calculate the el-loc multibody terms of various order.
@@ -2839,8 +2851,8 @@
 #endif
 #else
         if (i.gt. nnt+2 .and. i.lt.nct+2) then
-         write(iout,*) "i,",molnum(i)
-         print *, "i,",molnum(i),i,itype(i-2,1)
+!         write(iout,*) "i,",molnum(i)
+!         print *, "i,",molnum(i),i,itype(i-2,1)
         if (molnum(i).eq.1) then
           iti = itype2loc(itype(i-2,1))
         else
@@ -2856,7 +2868,7 @@
         else
           iti1=nloctyp
         endif
-        print *,i,iti
+!        print *,i,iti
         b1(1,i-2)=b(3,iti)
         b1(2,i-2)=b(5,iti)
         b2(1,i-2)=b(2,iti)
@@ -14741,7 +14753,7 @@
 #endif
 !        print *, "before set matrices"
         call set_matrices
-        print *,"after set martices"
+!        print *,"after set martices"
 #ifdef TIMING
         time_mat=time_mat+MPI_Wtime()-time01
 #endif