Update

[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 4b2dc0c..e57397b 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3100,8 +3100,8 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -3130,8 +3130,8 @@ c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
               usum=usum+uprod1
               usumsqder=usumsqder+ud(j)*uprod2
             enddo
-c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
             estr=estr+uprod/usum
             do j=1,3
              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
@@ -4463,24 +4463,16 @@ c     lprn=.true.
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
-c        iblock=1
-c        if (iabs(itype(i+1)).eq.20) iblock=2
         phii=phi(i)
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
 C Regular cosine and sine terms
-c c       do j=1,ntermd_1(itori,itori1,itori2,iblock)
-c          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
-c          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
-c          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
-c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
-       do j=1,ntermd_1(itori,itori1,itori2)
+        do j=1,ntermd_1(itori,itori1,itori2)
           v1cij=v1c(1,j,itori,itori1,itori2)
           v1sij=v1s(1,j,itori,itori1,itori2)
           v2cij=v1c(2,j,itori,itori1,itori2)
           v2sij=v1s(2,j,itori,itori1,itori2)
-
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4491,12 +4483,7 @@ c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
         do k=2,ntermd_2(itori,itori1,itori2)
-c        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-c            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
-c            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
-c            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
-c            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             v1cdij = v2c(k,l,itori,itori1,itori2)
             v2cdij = v2c(l,k,itori,itori1,itori2)
             v1sdij = v2s(k,l,itori,itori1,itori2)
@@ -4547,7 +4534,7 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0