cmake pgf90

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

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index cf4b2e2..d58576a 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -2948,12 +2948,14 @@ C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
 C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.SBRIDGE'
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.VAR'
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
       dimension ggg(3)
       ehpb=0.0D0
 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
@@ -2986,6 +2988,12 @@ cd          write (iout,*) "eij",eij
         else if (ii.gt.nres .and. jj.gt.nres) then
 c Restraints from contact prediction
           dd=dist(ii,jj)
+         if (constr_dist.eq.11) then
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+         else
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
@@ -3003,7 +3011,8 @@ C
 C Evaluate gradient.
 C
             fac=waga*rdis/dd
-          endif  
+          endif !end dhpb1(i).gt.0
+         endif !end const_dist=11
           do j=1,3
             ggg(j)=fac*(c(j,jj)-c(j,ii))
           enddo
@@ -3019,6 +3028,20 @@ C
 C Calculate the distance between the two points and its difference from the
 C target distance.
           dd=dist(ii,jj)
+C          write(iout,*) "after",dd
+          if (constr_dist.eq.11) then
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+C            ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
+C            fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
+C            print *,ehpb,"tu?"
+C            write(iout,*) ehpb,"btu?",
+C     & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i)
+C          write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C     &    ehpb,fordepth(i),dd
+           else   
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
@@ -3036,6 +3059,7 @@ C Evaluate gradient.
 C
             fac=waga*rdis/dd
           endif
+          endif
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
             do j=1,3
@@ -3056,7 +3080,7 @@ C Cartesian gradient in the SC vectors (ghpbx).
           enddo
         endif
       enddo
-      ehpb=0.5D0*ehpb
+      if (constr_dist.ne.11) ehpb=0.5D0*ehpb
       return
       end
 C--------------------------------------------------------------------------