X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=9b69cf70be79b01fd421d11892fcbe6d8a79bb83;hb=a09fdb5f3686a0c1242c8dd3b6dfadf0d3678aaf;hp=cb4b7b060956d9ddba55f1db9a69894caf61eaf2;hpb=15a1ab6260ac7b7159b386449312cecb0775153c;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index cb4b7b0..9b69cf7 100644
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -2869,16 +2869,24 @@ 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.ZSCOPT'
       include 'COMMON.SBRIDGE'
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.VAR'
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
+      include 'COMMON.NAMES'
       dimension ggg(3)
       ehpb=0.0D0
+#ifdef DEBUG
+      do i=1,nres
+        write (iout,'(a4,2x,i4,3f10.5,5x,3f10.5)') restyp(itype(i)),i,
+     &      (c(j,i),j=1,3),(c(j,i+nres),j=1,3)
+      enddo
 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
+#endif
       if (link_end.eq.0) return
       do i=link_start,link_end
 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@ -2893,8 +2901,10 @@ C iii and jjj point to the residues for which the distance is assigned.
           iii=ii
           jjj=jj
         endif
-c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
-c     &    dhpb(i),dhpb1(i),forcon(i)
+#ifdef DEBUG
+        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+     &    dhpb(i),dhpb1(i),forcon(i)
+#endif
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
@@ -2907,8 +2917,10 @@ c Restraints from contact prediction
           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
-c            write (iout,*) "beta nmr",
-c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+#ifdef DEBUG
+            write (iout,*) "beta nmr",
+     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+#endif
           else
             dd=dist(ii,jj)
             rdis=dd-dhpb(i)
@@ -2916,7 +2928,9 @@ C Get the force constant corresponding to this distance.
             waga=forcon(i)
 C Calculate the contribution to energy.
             ehpb=ehpb+waga*rdis*rdis
-c            write (iout,*) "beta reg",dd,waga*rdis*rdis
+#ifdef DEBUG
+            write (iout,*) "beta reg",dd,waga*rdis*rdis
+#endif
 C
 C Evaluate gradient.
 C
@@ -2940,15 +2954,19 @@ C target distance.
           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
-c            write (iout,*) "alph nmr",
-c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+#ifdef DEBUG
+            write (iout,*) "alph nmr",
+     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+#endif
           else
             rdis=dd-dhpb(i)
 C Get the force constant corresponding to this distance.
             waga=forcon(i)
 C Calculate the contribution to energy.
             ehpb=ehpb+waga*rdis*rdis
-c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
+#ifdef DEBUG
+            write (iout,*) "alpha reg",dd,waga*rdis*rdis
+#endif
 C
 C Evaluate gradient.
 C