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adam's update
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
energy_p_new-sep_barrier.F
diff --git
a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
index
c7babd5
..
253dd88
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
+++ b/
source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
@@
-78,7
+78,7
@@
C
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
dimension gg(3)
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
dimension gg(3)
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
@@
-164,7
+164,7
@@
C
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
dimension gg(3)
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
dimension gg(3)
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
@@
-1368,7
+1368,11
@@
C
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
@@
-1442,9
+1446,11
@@
cd enddo
eello_turn3=0.0d0
eello_turn4=0.0d0
ind=0
eello_turn3=0.0d0
eello_turn4=0.0d0
ind=0
+#ifdef FOURBODY
do i=1,nres
num_cont_hb(i)=0
enddo
do i=1,nres
num_cont_hb(i)=0
enddo
+#endif
cd print '(a)','Enter EELEC'
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
do i=1,nres
cd print '(a)','Enter EELEC'
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
do i=1,nres
@@
-1481,7
+1487,9
@@
C & .or. itype(i+4).eq.ntyp1
num_conti=0
call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
num_conti=0
call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
num_cont_hb(i)=num_conti
+#endif
enddo
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
enddo
do i=iturn4_start,iturn4_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
@@
-1505,11
+1513,15
@@
C & .or. itype(i-1).eq.ntyp1
if (ymedi.lt.0) ymedi=ymedi+boxysize
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if (ymedi.lt.0) ymedi=ymedi+boxysize
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
+#ifdef FOURBODY
num_conti=num_cont_hb(i)
num_conti=num_cont_hb(i)
+#endif
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
& call eturn4(i,eello_turn4)
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
& call eturn4(i,eello_turn4)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
num_cont_hb(i)=num_conti
+#endif
enddo ! i
c
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
enddo ! i
c
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
@@
-1534,8
+1546,10
@@
C & .or. itype(i-1).eq.ntyp1
if (ymedi.lt.0) ymedi=ymedi+boxysize
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if (ymedi.lt.0) ymedi=ymedi+boxysize
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
-c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend
+#ifdef FOURBODY
num_conti=num_cont_hb(i)
num_conti=num_cont_hb(i)
+#endif
do j=ielstart(i),ielend(i)
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
C & .or.itype(j+2).eq.ntyp1
do j=ielstart(i),ielend(i)
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
C & .or.itype(j+2).eq.ntyp1
@@
-1543,7
+1557,9
@@
C & .or.itype(j-1).eq.ntyp1
&) cycle
call eelecij_scale(i,j,ees,evdw1,eel_loc)
enddo ! j
&) cycle
call eelecij_scale(i,j,ees,evdw1,eel_loc)
enddo ! j
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
num_cont_hb(i)=num_conti
+#endif
enddo ! i
c write (iout,*) "Number of loop steps in EELEC:",ind
cd do i=1,nres
enddo ! i
c write (iout,*) "Number of loop steps in EELEC:",ind
cd do i=1,nres
@@
-1570,7
+1586,11
@@
C-------------------------------------------------------------------------------
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
@@
-2249,6
+2269,7
@@
C Remaining derivatives of eello
enddo
ENDIF
enddo
ENDIF
+#ifdef FOURBODY
C Change 12/26/95 to calculate four-body contributions to H-bonding energy
c if (j.gt.i+1 .and. num_conti.le.maxconts) then
if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
C Change 12/26/95 to calculate four-body contributions to H-bonding energy
c if (j.gt.i+1 .and. num_conti.le.maxconts) then
if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
@@
-2433,6
+2454,7
@@
cgrad ghalfm=0.5D0*gggm(k)
endif ! num_conti.le.maxconts
endif ! fcont.gt.0
endif ! j.gt.i+1
endif ! num_conti.le.maxconts
endif ! fcont.gt.0
endif ! j.gt.i+1
+#endif
if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
do k=1,4
do l=1,3
if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
do k=1,4
do l=1,3
@@
-2468,7
+2490,7
@@
C
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'