C Shielding mode
call readi(controlcard,'SHIELD',shield_mode,0)
write (iout,*) "SHIELD MODE",shield_mode
+ call readi(controlcard,'TUBEMOD',tubelog,0)
+ write (iout,*) TUBElog,"TUBEMODE"
if (shield_mode.gt.0) then
pi=3.141592d0
C VSolvSphere the volume of solving sphere
enddo
buff_shield=1.0d0
endif
+ 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
call readi(controlcard,'PDBOUT',outpdb,0)
call readi(controlcard,'MOL2OUT',outmol2,0)
refstr=(index(controlcard,'REFSTR').gt.0)
call reada(weightcard,"EBR",ebr,-5.50D0)
call reada(weightcard,'WSHIELD',wshield,1.0d0)
write(iout,*) 'WSHIELD',wshield
+ call reada(weightcard,'WTUBE',wtube,0.0d0)
+ write(iout,*) 'WTUBE',wtube
call reada(weightcard,'WLT',wliptran,0.0D0)
call reada(weightcard,"ATRISS",atriss,0.301D0)
call reada(weightcard,"BTRISS",btriss,0.021D0)
open (isccor,file=sccorname,status="old")
call getenv('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old')
+ call getenv('TUBEPAR',tubename)
+ open (itube,file=tubename,status='old')
+
#ifndef OLDSCP
C
C 8/9/01 In the newest version SCp interaction constants are read from a file