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
C
C Initialize timing.
include 'COMMON.WEIGHTS'
include 'COMMON.FFIELD'
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
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.
#else
loc_start=2
loc_end=nres-1
- ithet_start=3
+ ithet_start=3
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
cd & ' link_end',link_end
return
end
+c------------------------------------------------------------------------------
+ subroutine homology_partition
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.IOUNITS'
+c include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.HOMRESTR'
+ write(iout,*)"homology_partition: lim_odl=",lim_odl,
+ & " lim_dih",lim_dih
+#ifdef MPL
+ call int_bounds(lim_odl,link_start_homo,link_end_homo)
+ call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+ & idihconstr_end_homo)
+ idihconstr_start_homo=idihconstr_start_homo+nnt-1
+ idihconstr_end_homo=idihconstr_end_homo+nnt-1
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank,
+ & ' lim_odl',lim_odl,' link_start=',link_start_homo,
+ & ' link_end',link_end_homo,' lim_dih',lim_dih,
+ & ' idihconstr_start_homo',idihconstr_start_homo,
+ & ' idihconstr_end_homo',idihconstr_end_homo
+#else
+ link_start_homo=1
+ link_end_homo=lim_odl
+ idihconstr_start_homo=nnt
+ idihconstr_end_homo=lim_dih
+ write (iout,*)
+ & ' lim_odl',lim_odl,' link_start=',link_start_homo,
+ & ' link_end',link_end_homo,' lim_dih',lim_dih,
+ & ' idihconstr_start_homo',idihconstr_start_homo,
+ & ' idihconstr_end_homo',idihconstr_end_homo
+#endif
+ return
+ end
projects / unres.git / blobdiff