igeom= 8
intin= 9
ithep= 11
+ ithep_pdb=51
irotam=12
+ irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
itortyp(i)=0
+cc write (iout,*) "TU DOCHODZE",i,itortyp(i)
do iblock=1,2
do j=-maxtor,maxtor
do k=1,maxterm
ihpb(i)=0
jhpb(i)=0
enddo
+C Initialize correlation arrays
+ do i=-maxtor,maxtor
+ do k=1,2
+ b1(k,i)=0.0
+ b2(k,i)=0.0
+ b1tilde(k,i)=0.0
+c b2tilde(k,i)=0.0
+ do j=1,2
+ CC(j,k,i)=0.0
+ Ctilde(j,k,i)=0.0
+ DD(j,k,i)=0.0
+ Dtilde(j,k,i)=0.0
+ EE(j,k,i)=0.0
+ enddo
+ enddo
+ enddo
C
C Initialize timing.
C
C Initialize constants used to split the energy into long- and short-range
C components
C
- r_cut=2.0d0
- rlamb=0.3d0
+C r_cut=2.0d0
+C rlamb=0.3d0
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
- &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+ &'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','p','k','r','h','d','e','n','q','s','t','g',
+ &'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 ",
include 'COMMON.IOUNITS'
include 'COMMON.DERIV'
include 'COMMON.CONTACTS'
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1),
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1),
& ntask_cont_from_all(0:max_fg_procs-1),
& itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
& ntask_cont_to_all(0:max_fg_procs-1),
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.
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
+ itau_start=4
+ itau_end=nres
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+C ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
include "COMMON.INTERACT"
include "COMMON.SETUP"
include "COMMON.IOUNITS"
- integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+ integer ii,jj,itask(4),ntask_cont_to,
+ &itask_cont_to(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,isent,k,l
c Determines whether to send interaction ii,jj to other processors; a given
c interaction can be sent to at most 2 processors.
include "COMMON.SETUP"
include "COMMON.IOUNITS"
integer ii,jj,itask(2),ntask_cont_from,
- & itask_cont_from(0:MaxProcs-1)
+ & itask_cont_from(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
- common /przechowalnia/ iturn3_start_all(0:MaxProcs),
- & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
- & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
- & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
- & ielend_all(maxres,0:MaxProcs-1)
+ common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+ & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+ & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ & ielend_all(maxres,0:max_fg_procs-1)
integer iproc,k,l
do iproc=fg_rank+1,nfgtasks-1
do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
subroutine add_task(iproc,ntask_cont,itask_cont)
implicit none
include "DIMENSIONS"
- integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+ integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
integer ii
do ii=1,ntask_cont
if (itask_cont(ii).eq.iproc) return
projects / unres.git / blobdiff