--- /dev/null
+ double precision VSolvSphere,VSolvSphere_div,long_r_sidechain,
+ & short_r_sidechain,fac_shield,grad_shield_side,grad_shield,
+ & buff_shield,wshield,grad_shield_loc
+ integer ishield_list,shield_list,ees0plist
+ common /shield/ VSolvSphere,VSolvSphere_div,buff_shield,
+ & long_r_sidechain(ntyp),
+ & short_r_sidechain(ntyp),fac_shield(maxres),wshield,
+ & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres),
+ & grad_shield_loc(3,maxcont,-1:maxres),
+ & ishield_list(maxres),shield_list(maxcont,maxres),
+ & ees0plist(maxcont,maxres)
+
+
+
C Calculate electrostatic (H-bonding) energy of the main chain.
C
106 continue
- write(iout,*) "shield_mode",shield_mode,ethetacnstr
+C write(iout,*) "shield_mode",shield_mode,ethetacnstr
if (shield_mode.eq.1) then
call set_shield_fac
else if (shield_mode.eq.2) then
if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
endif
- write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
+C write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
#ifdef SPLITELE
if (shield_mode.gt.0) then
etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
integer icant
external icant
integer xshift,yshift,zshift
- logical energy_dec /.true./
+ logical energy_dec /.false./
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
evdw_t=0.0d0
c if (lprn) then
sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+#ifdef DEBUG
write (iout,'(2(a3,i3,2x),17(0pf7.3))')
& restyp(itypi),i,restyp(itypj),j,
& epsi,sigm,chi1,chi2,chip1,chip2,
& om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
& evdwij
write (iout,*) "pratial sum", evdw,evdw_t
+#endif
c endif
if (calc_grad) then
C Calculate gradient components.
if (shield_mode.gt.0) then
C fac_shield(i)=0.4
C fac_shield(j)=0.6
+C#define DEBUG
+#ifdef DEBUG
+ write(iout,*) "ees_compon",i,j,el1,el2,
+ & fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
el1=el1*fac_shield(i)**2*fac_shield(j)**2
el2=el2*fac_shield(i)**2*fac_shield(j)**2
eesij=(el1+el2)
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
dimension ggg(3)
double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
- write (iout,*) "ncon",ncon
- call flush(iout)
+C write (iout,*) "ncon",ncon
+C call flush(iout)
temper=1.0d0/(beta_h(ib)*1.987D-3)
c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
c kfacl=kfacl*kfac
c fT(l)=kfacl/(kfacl-1.0d0+quotl)
c enddo
-#define DEBUG
+C#define DEBUG
if (rescale_mode.eq.1) then
quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
quotl=1.0d0
do i=1,ncon
ii=i
#endif
- write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
+C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
c(k,j)=allcart(k,j,i)
c(k,j+nres)=allcart(k,j+nres,i)
- write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
- & c(k,j+nres),allcart(k,j+nres,i)
+C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
+C & c(k,j+nres),allcart(k,j+nres,i)
enddo
enddo
- write(iout,*) "out of j loop"
- call flush(iout)
+C write(iout,*) "out of j loop"
+C call flush(iout)
do k=1,3
c(k,nres+1)=c(k,1)
c(k,nres+nres)=c(k,nres)
enddo
- write(iout,*) "after nres+nres",nss_all(i)
- call flush(iout)
+C write(iout,*) "after nres+nres",nss_all(i)
+C call flush(iout)
nss=nss_all(i)
do j=1,nss
ihpb(j)=ihpb_all(j,i)
jhpb(j)=jhpb_all(j,i)
enddo
call int_from_cart1(.false.)
- write(iout,*) "before etotal"
- call flush(iout)
+C write(iout,*) "before etotal"
+C call flush(iout)
call etotal(energia(0),fT)
totfree(i)=energia(0)
totfree_buf(i)=totfree(i)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
+C#define DEBUG
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
+C#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
enddo
enddo
endif
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
write (iout,'(5hREAD ,i5,3f15.4,i10)')
& jj+1,energy(jj+1),entfac(jj+1),
write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
call flush(iout)
#endif
-#undef DEBUG
+C#undef DEBUG
call add_new_cconf(jjj,jj,jj_old,icount,Next)
enddo
101 continue
c
c Read conformations off a DA scratchfile.
c
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
write (iout,*) "DAREAD_COORDS"
write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
& jhpb_all(i,ij),i=1,nss)
call flush(iout)
#endif
-#undef DEBUG
+C#undef DEBUG
enddo
write (iout,*) "just before leave"
call flush(iout)
#ifdef MPL
c endif
#endif
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
call enerprint(energia,fact)
#endif
-#undef DEBUG
+C#undef DEBUG
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
& +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
C if (aa.ne.aa_aq(itypi,itypj)) then
- write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
- & bb_aq(itypi,itypj)-bb,
- & sslipi,sslipj
+C write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
+C & bb_aq(itypi,itypj)-bb,
+C & sslipi,sslipj
C endif
C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
c if (lprn) then
sigm=dabs(aa/bb)**(1.0D0/6.0D0)
epsi=bb**2/aa
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
write (iout,'(2(a3,i3,2x),17(0pf7.3))')
& restyp(itypi),i,restyp(itypj),j,
& evdwij
write (iout,*) "partial sum", evdw, evdw_t
#endif
-#undef DEBUG
+C#undef DEBUG
c endif
if (calc_grad) then
C Calculate gradient components.
C 12/26/95 - for the evaluation of multi-body H-bonding interactions
ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
if (shield_mode.gt.0) then
+C#define DEBUG
+#ifdef DEBUG
+ write(iout,*) "ees_compon",i,j,el1,el2,
+ & fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
C fac_shield(i)=0.4
C fac_shield(j)=0.6
el1=el1*fac_shield(i)**2*fac_shield(j)**2
do t=0,MaxN
htot(t)=0
enddo
-#define DEBUG
+C#define DEBUG
#ifdef MPI
do i=1,scount(me1)
#else
#endif
return
-#undef DEBUG
+C#undef DEBUG
end