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Finding undefined tua...
[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
..
13fe796
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
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
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)
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
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)
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'
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)
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
estr=0.0d0
do i=nnt+1,nct
diff = vbld(i)-vbldp0
@@
-3582,10
+3590,13
@@
c call flush(iout)
enddo
enddo
10 continue
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
& phii1*rad2deg,ethetai
+c lprn1=.false.
etheta=etheta+ethetai
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
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