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[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
a98fe50
..
2c40d28
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-189,11
+189,9
@@
c detecting NaNQ
#ifdef MPL
c endif
#endif
#ifdef MPL
c endif
#endif
-#define DEBUG
#ifdef DEBUG
call enerprint(energia,fact)
#endif
#ifdef DEBUG
call enerprint(energia,fact)
#endif
-#undef DEBUG
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
@@
-2019,12
+2017,12
@@
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
- if (i.le.1) cycle
+cAna if (i.le.1) cycle
if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
- & .or. ((i+2).gt.nres)
- & .or. ((i-1).le.0)
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+cAna & .or. ((i+2).gt.nres)
+cAna & .or. ((i-1).le.0)
+cAna & .or. itype(i+2).eq.ntyp1
+cAna & .or. itype(i-1).eq.ntyp1
&) cycle
C endif
if (itel(i).eq.0) goto 1215
&) cycle
C endif
if (itel(i).eq.0) goto 1215
@@
-2046,12
+2044,12
@@
C endif
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (j.le.1) cycle
+cAna if (j.le.1) cycle
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
- & .or.((j+2).gt.nres)
- & .or.((j-1).le.0)
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
+cAna & .or.((j+2).gt.nres)
+cAna & .or.((j-1).le.0)
+cAna & .or.itype(j+2).eq.ntyp1
+cAna & .or.itype(j-1).eq.ntyp1
&) cycle
if (itel(j).eq.0) goto 1216
ind=ind+1
&) cycle
if (itel(j).eq.0) goto 1216
ind=ind+1
@@
-4172,7
+4170,7
@@
c write (*,'(a,i2)') 'EBEND ICG=',icg
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
C if (itype(i-1).eq.ntyp1) cycle
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
C if (itype(i-1).eq.ntyp1) cycle
- if (i.le.2) cycle
+c if (i.le.2) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
@@
-4195,7
+4193,7
@@
C Zero the energy function and its derivative at 0 or pi.
y(2)=0.0D0
else
y(2)=0.0D0
else
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
c icrc=0
#ifdef OSF
phii=phi(i)
c icrc=0
@@
-4456,7
+4454,7
@@
C
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
- if (i.eq.2) cycle
+c if (i.eq.2) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
& .or.(itype(i).eq.ntyp1)) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
& .or.(itype(i).eq.ntyp1)) cycle
@@
-4473,7
+4471,7
@@
C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-4487,7
+4485,7
@@
C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
enddo
else
phii=0.0d0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
@@
-4508,7
+4506,7
@@
C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
enddo
else
phii1=0.0d0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0