include "COMMON.WEIGHTS"
include "COMMON.NAMES"
include "COMMON.TIME1"
+ include "COMMON.TORCNSTR"
C
C The following is just to define auxiliary variables used in angle conversion
C
ihist=30
iweight=31
izsc=32
+C Lipidic input file for parameters range 60-79
+ iliptranpar=60
C
C Set default weights of the energy terms.
C
enddo
do i=1,ntyp
do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
+ aa_lip(i,j)=0.0D0
+ bb_lip(i,j)=0.0D0
+ aa_aq(i,j)=0.0D0
+ bb_aq(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
sigii(i)=0.0D0
rr0(i)=0.0D0
a0thet(i)=0.0D0
- do j=1,2
- athet(j,i)=0.0D0
- bthet(j,i)=0.0D0
+ do j=1,2
+ do ichir1=-1,1
+ do ichir2=-1,1
+ athet(j,i,ichir1,ichir2)=0.0D0
+ bthet(j,i,ichir1,ichir2)=0.0D0
+ enddo
+ enddo
enddo
do j=0,3
polthet(j,i)=0.0D0
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
- do i=1,maxtor
- itortyp(i)=0
- do j=1,maxtor
- do k=1,maxterm
- v1(k,j,i)=0.0D0
- v2(k,j,i)=0.0D0
+ do i=-maxtor,maxtor
+ itortyp(i)=0
+ do iblock=1,2
+ do j=-maxtor,maxtor
+ do k=1,maxterm
+ v1(k,j,i,iblock)=0.0D0
+ v2(k,j,i,iblock)=0.0D0
enddo
enddo
+ enddo
enddo
+ do iblock=1,2
+ do i=-maxtor,maxtor
+ do j=-maxtor,maxtor
+ do k=-maxtor,maxtor
+ do l=1,maxtermd_1
+ v1c(1,l,i,j,k,iblock)=0.0D0
+ v1s(1,l,i,j,k,iblock)=0.0D0
+ v1c(2,l,i,j,k,iblock)=0.0D0
+ v1s(2,l,i,j,k,iblock)=0.0D0
+ enddo !l
+ do l=1,maxtermd_2
+ do m=1,maxtermd_2
+ v2c(m,l,i,j,k,iblock)=0.0D0
+ v2s(m,l,i,j,k,iblock)=0.0D0
+ enddo !m
+ enddo !l
+ enddo !k
+ enddo !j
+ enddo !i
+ enddo !iblock
do i=1,maxres
itype(i)=0
itel(i)=0
do i=1,maxres
ihpb(i)=0
jhpb(i)=0
+ dyn_ss_mask(i)=.false.
+ enddo
+ do i=1,maxres-1
+ do j=i+1,maxres
+ dyn_ssbond_ij(i,j)=1.0d300
+ enddo
enddo
C
C Initialize timing.
include 'COMMON.NAMES'
include 'COMMON.WEIGHTS'
include 'COMMON.FFIELD'
+ include 'COMMON.SHIELD'
data restyp /
+ &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+ & 'DSG','DGN','DSN','DTH',
+ &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+ &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+ &'AIB','ABU','D'/
data onelet /
+ &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+ &'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
- &'S','Q','N','E','D','H','R','K','P','X'/
+ &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
data potname /'LJ','LJK','BP','GB','GBV'/
data ename /
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
- & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
+ & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
+ & "EAFM","ETHETC","EMPTY"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
+ & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
+ & "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
& 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
- & 0.0d0,0.0/
- data nprint_ene /21/
+ & 0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
+ data nprint_ene /22/
data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
- & 16,15,17,20,21/
+ & 16,15,17,20,21,24,22,23,1/
end
c---------------------------------------------------------------------------
subroutine init_int_table
include 'COMMON.LOCAL'
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
+ include "COMMON.TORCNSTR"
logical scheck,lprint
-#ifdef MPL
- integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
- & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
-C... Determine the numbers of start and end SC-SC interaction
-C... to deal with by current processor.
- lprint=.false.
- if (lprint)
- &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
- n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
- MyRank=MyID-(MyGroup-1)*fgProcs
- call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
- if (lprint)
- & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
- & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
- & ' my_sc_inde',my_sc_inde
- ind_sctint=0
- iatsc_s=0
- iatsc_e=0
-#endif
lprint=.false.
do i=1,maxres
nint_gr(i)=0
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) goto 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
if (scheck) then
if (jj.eq.i+1) then
-#ifdef MPL
- write (iout,*) 'jj=i+1'
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
nint_gr(i)=1
istart(i,1)=i+2
iend(i,1)=nct
-#endif
else if (jj.eq.nct) then
-#ifdef MPL
- write (iout,*) 'jj=nct'
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
nint_gr(i)=1
istart(i,1)=i+1
iend(i,1)=nct-1
-#endif
else
-#ifdef MPL
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
- ii=nint_gr(i)+1
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
-#else
nint_gr(i)=2
istart(i,1)=i+1
iend(i,1)=jj-1
istart(i,2)=jj+1
iend(i,2)=nct
-#endif
endif
else
-#ifdef MPL
- call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
- & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
-#else
nint_gr(i)=1
istart(i,1)=i+1
iend(i,1)=nct
ind_scint=int_scint+nct-i
-#endif
endif
-#ifdef MPL
- ind_scint_old=ind_scint
-#endif
enddo
12 continue
-#ifndef MPL
iatsc_s=nnt
iatsc_e=nct-1
-#endif
-#ifdef MPL
- if (lprint) then
- write (iout,*) 'Processor',MyID,' Group',MyGroup
- write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
- endif
-#endif
if (lprint) then
write (iout,'(a)') 'Interaction array:'
do i=iatsc_s,iatsc_e
enddo
endif
ispp=2
-#ifdef MPL
-C Now partition the electrostatic-interaction array
- npept=nct-nnt
- nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
- call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
- if (lprint)
- & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
- & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
- & ' my_ele_inde',my_ele_inde
- iatel_s=0
- iatel_e=0
- ind_eleint=0
- ind_eleint_old=0
- do i=nnt,nct-3
- ijunk=0
- call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
- & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
- enddo ! i
- 13 continue
-#else
iatel_s=nnt
iatel_e=nct-3
do i=iatel_s,iatel_e
- ielstart(i)=i+2
+ ielstart(i)=i+4
ielend(i)=nct-1
enddo
-#endif
if (lprint) then
write (iout,'(a)') 'Electrostatic interaction array:'
do i=iatel_s,iatel_e
c iscp=3
iscp=2
C Partition the SC-p interaction array
-#ifdef MPL
- nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
- call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
- if (lprint)
- & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
- & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
- & ' my_scp_inde',my_scp_inde
- iatscp_s=0
- iatscp_e=0
- ind_scpint=0
- ind_scpint_old=0
- do i=nnt,nct-1
- if (i.lt.nnt+iscp) then
-cd write (iout,*) 'i.le.nnt+iscp'
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- else if (i.gt.nct-iscp) then
-cd write (iout,*) 'i.gt.nct-iscp'
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- else
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
- & iscpend(i,1),*14)
- ii=nscp_gr(i)+1
- call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
- & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
- & iscpend(i,ii),*14)
- endif
- enddo ! i
- 14 continue
-#else
iatscp_s=nnt
iatscp_e=nct-1
do i=nnt,nct-1
iscpend(i,2)=nct
endif
enddo ! i
-#endif
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
enddo
endif ! lprint
C Partition local interactions
-#ifdef MPL
- call int_bounds(nres-2,loc_start,loc_end)
- loc_start=loc_start+1
- loc_end=loc_end+1
- call int_bounds(nres-2,ithet_start,ithet_end)
- ithet_start=ithet_start+2
- ithet_end=ithet_end+2
- call int_bounds(nct-nnt-2,iphi_start,iphi_end)
- iphi_start=iphi_start+nnt+2
- iphi_end=iphi_end+nnt+2
- if (lprint) then
- write (iout,*) 'Processor:',MyID,
- & ' loc_start',loc_start,' loc_end',loc_end,
- & ' ithet_start',ithet_start,' ithet_end',ithet_end,
- & ' iphi_start',iphi_start,' iphi_end',iphi_end
- write (*,*) 'Processor:',MyID,
- & ' loc_start',loc_start,' loc_end',loc_end,
- & ' ithet_start',ithet_start,' ithet_end',ithet_end,
- & ' iphi_start',iphi_start,' iphi_end',iphi_end
- endif
- if (fgprocs.gt.1 .and. MyID.eq.BossID) then
- write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
- & nele_int_tot,' electrostatic and ',nscp_int_tot,
- & ' SC-p interactions','were distributed among',fgprocs,
- & ' fine-grain processors.'
- endif
-#else
loc_start=2
loc_end=nres-1
- ithet_start=3
+ ithet_start=3
ithet_end=nres
+ iturn3_start=nnt
+ iturn3_end=nct-3
+ iturn4_start=nnt
+ iturn4_end=nct-4
iphi_start=nnt+3
iphi_end=nct
-#endif
+ idihconstr_start=1
+ idihconstr_end=ndih_constr
+ ithetaconstr_start=1
+ ithetaconstr_end=ntheta_constr
+ itau_start=4
+ itau_end=nres
return
end
c---------------------------------------------------------------------------
include 'DIMENSIONS'
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
-#ifdef MPL
- include 'COMMON.INFO'
- call int_bounds(nhpb,link_start,link_end)
-#else
link_start=1
link_end=nhpb
-#endif
-cd write (iout,*) 'Processor',MyID,' MyRank',MyRank,
-cd & ' nhpb',nhpb,' link_start=',link_start,
-cd & ' link_end',link_end
+ write (iout,*) 'HPB_PARTITION',
+ & ' nhpb',nhpb,' link_start=',link_start,
+ & ' link_end',link_end
return
end
projects / unres.git / blobdiff