X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=c4baab238d21275c8b00284bbb9290ec7a335f29;hb=0c5fb524ca994d617a32adfb678302e2f3dcef1e;hp=a91149e2e0172c08ecc74f14f15ca0499dc58544;hpb=36dcdaa19e6ecd577b1648d24b633a3f1206d29a;p=unres.git diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index a91149e..c4baab2 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -80,7 +80,9 @@ C igeom= 8 intin= 9 ithep= 11 + ithep_pdb=51 irotam=12 + irotam_pdb=52 itorp= 13 itordp= 23 ielep= 14 @@ -117,6 +119,14 @@ C icsa_in=40 crc for ifc error 118 icsa_pdb=42 +C Lipidic input file for parameters range 60-79 + iliptranpar=60 +C input file for transfer sidechain and peptide group inside the +C lipidic environment if lipid is implicite + +C DNA input files for parameters range 80-99 +C Suger input files for parameters range 100-119 +C All-atom input files for parameters range 120-149 C C Set default weights of the energy terms. C @@ -243,6 +253,22 @@ C Initialize the bridge arrays 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 @@ -265,8 +291,8 @@ 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 @@ -322,11 +348,11 @@ c--------------------------------------------------------------------------- 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), @@ -375,6 +401,7 @@ cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb', 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. @@ -613,6 +640,8 @@ C Partition local interactions call int_bounds(nct-nnt,ibondp_start,ibondp_end) ibondp_start=ibondp_start+nnt ibondp_end=ibondp_end+nnt + call int_bounds(nres,ilip_start,ilip_end) + ilip_start=ilip_start call int_bounds1(nres-1,ivec_start,ivec_end) c print *,"Processor",myrank,fg_rank,fg_rank1, c & " ivec_start",ivec_start," ivec_end",ivec_end @@ -1137,6 +1166,8 @@ c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 iset_end=nres+1 iint_start=2 iint_end=nres-1 + ilip_start=1 + ilip_end=nres #endif return end @@ -1148,15 +1179,16 @@ c--------------------------------------------------------------------------- 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. @@ -1238,15 +1270,15 @@ c--------------------------------------------------------------------------- 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) @@ -1298,7 +1330,7 @@ c--------------------------------------------------------------------------- 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