introduction of different ftors for each site

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 26e2a9b..33e670a 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -4478,16 +4478,16 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
-        write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
-     &    i,itori,rad2deg*phii,
-     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+C        write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
+C     &    i,itori,rad2deg*phii,
+C     &    rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
       enddo
 !      write (iout,*) 'edihcnstr',edihcnstr
       return
@@ -4574,24 +4574,24 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         edihi=0.0d0
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else
           difi=0.0d0
         endif
         write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
      &    i,itori,rad2deg*phii,
-     &    rad2deg*difi,0.25d0*ftors*difi**4
+     &    rad2deg*difi,0.25d0*ftors(i)*difi**4
 c        write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
 c     &    drange(i),edihi
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-!     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+!     &    rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
       enddo
 !      write (iout,*) 'edihcnstr',edihcnstr
       return