#ifdef MPL
c endif
#endif
+C#define DEBUG
+#ifdef DEBUG
+ call enerprint(energia,fact)
+#endif
+C#undef DEBUG
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
& wturn6*fact(5)*gcorr6_turn(j,i)+
& wsccor*fact(2)*gsccorc(j,i)
& +wliptran*gliptranc(j,i)
+ & +welec*gshieldc(j,i)
+ & +welec*gshieldc_loc(j,i)
+ & +wcorr*gshieldc_ec(j,i)
+ & +wcorr*gshieldc_loc_ec(j,i)
+ & +wturn3*gshieldc_t3(j,i)
+ & +wturn3*gshieldc_loc_t3(j,i)
+ & +wturn4*gshieldc_t4(j,i)
+ & +wturn4*gshieldc_loc_t4(j,i)
+ & +wel_loc*gshieldc_ll(j,i)
+ & +wel_loc*gshieldc_loc_ll(j,i)
+
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)
& +fact(1)*wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
& wsccor*fact(2)*gsccorx(j,i)
& +wliptran*gliptranx(j,i)
+ & +welec*gshieldx(j,i)
+ & +wcorr*gshieldx_ec(j,i)
+ & +wturn3*gshieldx_t3(j,i)
+ & +wturn4*gshieldx_t4(j,i)
+ & +wel_loc*gshieldx_ll(j,i)
+
endif
enddo
& wturn6*fact(5)*gcorr6_turn(j,i)+
& wsccor*fact(2)*gsccorc(j,i)
& +wliptran*gliptranc(j,i)
+ & +welec*gshieldc(j,i)
+ & +welec*gshieldc_loc(j,i)
+ & +wcorr*gshieldc_ec(j,i)
+ & +wcorr*gshieldc_loc_ec(j,i)
+ & +wturn3*gshieldc_t3(j,i)
+ & +wturn3*gshieldc_loc_t3(j,i)
+ & +wturn4*gshieldc_t4(j,i)
+ & +wturn4*gshieldc_loc_t4(j,i)
+ & +wel_loc*gshieldc_ll(j,i)
+ & +wel_loc*gshieldc_loc_ll(j,i)
+
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
& fact(1)*wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
& wsccor*fact(1)*gsccorx(j,i)
& +wliptran*gliptranx(j,i)
+ & +welec*gshieldx(j,i)
+ & +wcorr*gshieldx_ec(j,i)
+ & +wturn3*gshieldx_t3(j,i)
+ & +wturn4*gshieldx_t4(j,i)
+ & +wel_loc*gshieldx_ll(j,i)
+
endif
enddo
#endif
include 'COMMON.SBRIDGE'
logical lprn
common /srutu/icall
- integer icant
+ integer icant,xshift,yshift,zshift
external icant
do i=1,210
do j=1,2
& +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
& +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C if (aa.ne.aa_aq(itypi,itypj)) then
+
+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 checking the distance
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
c if (lprn) then
sigm=dabs(aa/bb)**(1.0D0/6.0D0)
epsi=bb**2/aa
+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
+C#undef DEBUG
c endif
if (calc_grad) then
C Calculate gradient components.
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
- if (i.eq.1) then
+C if (i.eq.1) then
if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1) cycle
- else
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+C & .or. itype(i+2).eq.ntyp1) cycle
+C else
+C if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C & .or. itype(i+2).eq.ntyp1
+C & .or. itype(i-1).eq.ntyp1
&) cycle
- endif
+C endif
if (itel(i).eq.0) goto 1215
dxi=dc(1,i)
dyi=dc(2,i)
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (j.eq.1) then
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
- & .or.itype(j+2).eq.ntyp1
- &) cycle
- else
+ if (j.le.1) cycle
+C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+C & .or.itype(j+2).eq.ntyp1
+C &) cycle
+C else
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
+C & .or.itype(j+2).eq.ntyp1
+C & .or.itype(j-1).eq.ntyp1
&) cycle
- endif
+C endif
C
C) cycle
if (itel(j).eq.0) goto 1216
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
& *fac_shield(i)*fac_shield(j)
gacontp_hb3(k,num_conti,i)=gggp(k)
+ & *fac_shield(i)*fac_shield(j)
+
gacontm_hb1(k,num_conti,i)=ghalfm
& +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
& + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
& aggj(3,4),aggj1(3,4),a_temp(2,2)
common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
if (j.eq.i+2) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+C & .or.((i+5).gt.nres)
+C & .or.((i-1).le.0)
+C end of changes suggested by Ana
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i+3).eq.ntyp1
+C & .or. itype(i+5).eq.ntyp1
+C & .or. itype(i).eq.ntyp1
+C & .or. itype(i-1).eq.ntyp1
+ & ) goto 179
+
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C Third-order contributions
call transpose2(auxmat2(1,1),pizda(1,1))
call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
C Derivatives in gamma(i+1)
call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
call transpose2(auxmat2(1,1),pizda(1,1))
enddo
endif
+ 179 continue
else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+5).gt.nres)
- & .or.((i-1).le.0)
+C & .or.((i+5).gt.nres)
+C & .or.((i-1).le.0)
C end of changes suggested by Ana
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
- & .or. itype(i+5).eq.ntyp1
+C & .or. itype(i+5).eq.ntyp1
& .or. itype(i).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1) goto 178
+C & .or. itype(i-1).eq.ntyp1
+ & ) goto 178
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C Fourth-order contributions
C else
if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
diff = vbld(i)-vbldpDUM
+C write(iout,*) i,diff
else
diff = vbld(i)-vbldp0
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
projects / unres.git / blobdiff