wham no energy_dec

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 0fd4d07..564542e 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3006,9 +3006,9 @@ C target distance.
      &           *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
             fac=fordepth(i)!**4.0d0
      &           *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
-            if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)')
-     &        "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
-     &        ehpb,irestr_type(i)
+c            if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)')
+c     &        "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+c     &        ehpb,irestr_type(i)
           else if (irestr_type(i).eq.10) then
 c AL 6//19/2018 cross-link restraints
             xdis = 0.5d0*(dd/forcon(i))**2
@@ -3021,15 +3021,15 @@ c     &          " wboltzd",wboltzd
 c            fac=-wboltzd*(dhpb1(i)*(1.0d0-xdis)-dhpb(i))
             fac=-wboltzd*xlscore(i)*(dhpb1(i)*(2.0d0-xdis)*xdis-dhpb(i))
      &           *expdis/(aux*forcon(i)**2)
-            if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)') 
-     &        "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
-     &        -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
+c            if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)') 
+c     &        "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+c     &        -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
           else if (irestr_type(i).eq.2) then
 c Quartic restraints
             ehpb=ehpb+forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
-            if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') 
-     &      "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
-     &      forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
+c            if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') 
+c     &      "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+c     &      forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
           else
 c Quadratic restraints
@@ -3038,9 +3038,9 @@ C Get the force constant corresponding to this distance.
             waga=forcon(i)
 C Calculate the contribution to energy.
             ehpb=ehpb+0.5d0*waga*rdis*rdis
-            if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') 
-     &      "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
-     &       0.5d0*waga*rdis*rdis,irestr_type(i)
+c            if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') 
+c     &      "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+c     &       0.5d0*waga*rdis*rdis,irestr_type(i)
 C
 C Evaluate gradient.
 C