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working cluser DEBUG OFF
[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
dcd4d23
..
730500e
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-224,11
+224,11
@@
c detecting NaNQ
#ifdef MPL
c endif
#endif
#ifdef MPL
c endif
#endif
-#define DEBUG
+C#define DEBUG
#ifdef DEBUG
call enerprint(energia,fact)
#endif
#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.
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
@@
-1075,9
+1075,9
@@
C lipbufthick is thickenes of lipid buffore
& +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
C if (aa.ne.aa_aq(itypi,itypj)) then
& +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 endif
C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
@@
-1162,7
+1162,7
@@
c & aux*e2/eps(itypi,itypj)
c if (lprn) then
sigm=dabs(aa/bb)**(1.0D0/6.0D0)
epsi=bb**2/aa
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,
#ifdef DEBUG
write (iout,'(2(a3,i3,2x),17(0pf7.3))')
& restyp(itypi),i,restyp(itypj),j,
@@
-1172,7
+1172,7
@@
c if (lprn) then
& evdwij
write (iout,*) "partial sum", evdw, evdw_t
#endif
& 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 endif
if (calc_grad) then
C Calculate gradient components.
@@
-2273,6
+2273,12
@@
c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
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 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
C fac_shield(i)=0.4
C fac_shield(j)=0.6
el1=el1*fac_shield(i)**2*fac_shield(j)**2