critical bugfix NARES_UNRES interface

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

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 094c724..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
@@ -2839,10 +2851,16 @@
 #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)
+        if (molnum(i).eq.1) then
           iti = itype2loc(itype(i-2,1))
         else
           iti=nloctyp
         endif
+        else
+          iti=nloctyp
+        endif
 !c        write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
 !c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
@@ -3015,7 +3033,7 @@
 !        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
           if (itype(i-1,1).eq.0) then
-           iti1=ntortyp+1
+           iti1=nloctyp
           elseif (itype(i-1,1).le.ntyp) then
             iti1 = itype2loc(itype(i-1,1))
           else