include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SPLITELE"
+ include "COMMON.SBRIDGE"
+ include "COMMON.SHIELD"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
character*16 ucase
character*16 key
external ucase
-
+ double precision pi
call card_concat(controlcard,.true.)
call readi(controlcard,"N_ENE",n_ene,max_ene)
if (n_ene.gt.max_ene) then
call readi(controlcard,"RESCALE",rescale_mode,1)
check_conf=index(controlcard,"NO_CHECK_CONF").eq.0
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+ call readi(controlcard,'TUBEMOD',tubelog,0)
+ write (iout,*) TUBElog,"TUBEMODE"
+ call readi(controlcard,'GENCONSTR',genconstr,0)
+
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+C endif
+ if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0))
+ & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick)
+ &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
call readi(controlcard,'SYM',symetr,1)
write (iout,*) "DISTCHAINMAX",distchainmax
write (iout,*) "delta",delta
write (iout,*) "einicheck",einicheck
write (iout,*) "rescale_mode",rescale_mode
call flush(iout)
+ if (TUBElog.gt.0) then
+ call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
+ call reada(controlcard,"YTUBE",tubecenter(2),0.0d0)
+ call reada(controlcard,"ZTUBE",tubecenter(3),0.0d0)
+ call reada(controlcard,"RTUBE",tubeR0,0.0d0)
+ call reada(controlcard,"TUBETOP",bordtubetop,boxzsize)
+ call reada(controlcard,"TUBEBOT",bordtubebot,0.0d0)
+ call reada(controlcard,"TUBEBUF",tubebufthick,1.0d0)
+ buftubebot=bordtubebot+tubebufthick
+ buftubetop=bordtubetop-tubebufthick
+ endif
bxfile=index(controlcard,"BXFILE").gt.0
cxfile=index(controlcard,"CXFILE").gt.0
if (nslice .eq. 1 .and. .not.bxfile .and. .not.cxfile)
zscfile=index(controlcard,"ZSCFILE").gt.0
with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
write (iout,*) "with_dihed_constr ",with_dihed_constr
+ with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+ write (iout,*) "with_theta_constr ",with_theta_constr
+ call readi(controlcard,'SHIELD',shield_mode,0)
+C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "shield_mode",shield_mode
+C endif
+ call readi(controlcard,'TORMODE',tor_mode,0)
+C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "torsional and valence angle mode",tor_mode
+ if (shield_mode.gt.0) then
+ pi=3.141592d0
+C VSolvSphere the volume of solving sphere
+C print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+ VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain
+C do i=1,ntyp
+C long_r_sidechain(i)=vbldsc0(1,i)
+C short_r_sidechain(i)=sigma0(i)
+C enddo
+ buff_shield=1.0d0
+ endif
+
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+ dyn_ss=index(controlcard,"DYN_SS").gt.0
return
end
c------------------------------------------------------------------------------
external ilen,iroof
double precision rmsdev,energia(0:max_ene),efree,eini,temp
double precision prop(maxQ)
- integer ntot_all(maxslice,0:maxprocs-1)
+ integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
integer iparm,ib,iib,ir,nprop,nthr,npars
double precision etot,time
integer ixdrf,iret
#ifdef MPI
c Check if everyone has the same number of conformations
- call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c & ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+ maxslice_buff=maxslice
+
+ call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
& ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
lerr=.false.
do i=0,nprocs-1
projects / unres.git / blobdiff