Adam's changes to wham and cluster following previous commit

[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 9ea237d..2dc4aa7 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -154,7 +154,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
       energia(19)=esccor
       energia(20)=edihcnstr
       energia(21)=evdw_t
-      if (dyn_ss) call dyn_set_nss
+c      if (dyn_ss) call dyn_set_nss
 c detecting NaNQ
 #ifdef ISNAN
 #ifdef AIX
@@ -803,8 +803,16 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
 C in case of diagnostics    write (iout,*) "TU SZUKAJ",i,j,dyn_ss_mask(i),dyn_ss_mask(j)
+C /06/28/2013 Adasko: In case of dyn_ss - dynamic disulfide bond
+C formation no electrostatic interactions should be calculated. If it
+C would be allowed NaN would appear
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+C /06/28/2013 Adasko: dyn_ss_mask is logical statement wheather this Cys
+C residue can or cannot form disulfide bond. There is still bug allowing
+C Cys...Cys...Cys bond formation
               call dyn_ssbond_ene(i,j,evdwij)
+C /06/28/2013 Adasko: dyn_ssbond_ene is dynamic SS bond foration energy
+C function in ssMD.F
               evdw=evdw+evdwij
 c              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
 c     &                        'evdw',i,j,evdwij,' ss'
@@ -3096,7 +3104,7 @@ c
       include 'COMMON.FFIELD'
       include 'COMMON.CONTROL'
       double precision u(3),ud(3)
-      lprn=.false.
+      logical :: lprn=.false.
       estr=0.0d0
       do i=nnt+1,nct
         diff = vbld(i)-vbldp0
@@ -3582,10 +3590,13 @@ c        call flush(iout)
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
-     &   i,theta(i)*rad2deg,phii*rad2deg,
+c        lprn1=.true.
+        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
+     &  'ebe',i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+ethetai
+        
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai
@@ -4590,6 +4601,12 @@ c   3 = SC...Ca...Ca...SCi
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+<<<<<<< HEAD
+=======
+#ifdef DEBUG
+          esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
+>>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci