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cluster unres
[unres.git]
/
source
/
wham
/
src-M
/
enecalc1.F
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
16ae771
..
697c31d
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-91,6
+91,11
@@
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
+ if (q(nQ+1,iii+1).le.frac_cutoff) then
+ q(nQ+3,iii+1)=1.0d0
+ else
+ q(nQ+3,iii+1)=0.0d0
+ endif
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
@@
-161,7
+166,7
@@
c & " kfac",kfac,"quot",quot," fT",fT
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
- write (iout,*) "ftors",ftors
+ write (iout,*) "ftors(1)",ftors(1)
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
@@
-202,6
+207,9
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
+C write (iout,*) "The Cartesian geometry is:"
+C write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
@@
-669,8
+677,13
@@
c write (iout,*) "xdrf3dfcoord"
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
@@
-681,8
+694,13
@@
c call flush(iout)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, nss, iret)
do j=1,nss
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)