!
!-----------------------------------------------------------------------------
contains
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
! bank.F io_csa
!-----------------------------------------------------------------------------
character(len=1) :: toronelet(-2:2) = (/"p","a","G","A","P"/)
logical :: lprint,LaTeX
real(kind=8),dimension(3,3,maxlob) :: blower !(3,3,maxlob)
- real(kind=8),dimension(13) :: b
+ real(kind=8),dimension(13) :: bN
character(len=3) :: lancuch !,ucase
!el local variables
integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
- read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+ read (ifourier,*,end=115,err=115) (bN(ii),ii=1,13)
if (lprint) then
write (iout,*) 'Type',i
- write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+ write (iout,'(a,i2,a,f10.5)') ('bN(',ii,')=',bN(ii),ii=1,13)
endif
- B1(1,i) = b(3)
- B1(2,i) = b(5)
- B1(1,-i) = b(3)
- B1(2,-i) = -b(5)
+ B1(1,i) = bN(3)
+ B1(2,i) = bN(5)
+ B1(1,-i) = bN(3)
+ B1(2,-i) = -bN(5)
! b1(1,i)=0.0d0
! b1(2,i)=0.0d0
- B1tilde(1,i) = b(3)
- B1tilde(2,i) =-b(5)
- B1tilde(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
+ B1tilde(1,i) = bN(3)
+ B1tilde(2,i) =-bN(5)
+ B1tilde(1,-i) =-bN(3)
+ B1tilde(2,-i) =bN(5)
! b1tilde(1,i)=0.0d0
! b1tilde(2,i)=0.0d0
- B2(1,i) = b(2)
- B2(2,i) = b(4)
- B2(1,-i) =b(2)
- B2(2,-i) =-b(4)
+ B2(1,i) = bN(2)
+ B2(2,i) = bN(4)
+ B2(1,-i) =bN(2)
+ B2(2,-i) =-bN(4)
! b2(1,i)=0.0d0
! b2(2,i)=0.0d0
- CC(1,1,i)= b(7)
- CC(2,2,i)=-b(7)
- CC(2,1,i)= b(9)
- CC(1,2,i)= b(9)
- CC(1,1,-i)= b(7)
- CC(2,2,-i)=-b(7)
- CC(2,1,-i)=-b(9)
- CC(1,2,-i)=-b(9)
+ CC(1,1,i)= bN(7)
+ CC(2,2,i)=-bN(7)
+ CC(2,1,i)= bN(9)
+ CC(1,2,i)= bN(9)
+ CC(1,1,-i)= bN(7)
+ CC(2,2,-i)=-bN(7)
+ CC(2,1,-i)=-bN(9)
+ CC(1,2,-i)=-bN(9)
! CC(1,1,i)=0.0d0
! CC(2,2,i)=0.0d0
! CC(2,1,i)=0.0d0
! CC(1,2,i)=0.0d0
- Ctilde(1,1,i)=b(7)
- Ctilde(1,2,i)=b(9)
- Ctilde(2,1,i)=-b(9)
- Ctilde(2,2,i)=b(7)
- Ctilde(1,1,-i)=b(7)
- Ctilde(1,2,-i)=-b(9)
- Ctilde(2,1,-i)=b(9)
- Ctilde(2,2,-i)=b(7)
+ Ctilde(1,1,i)=bN(7)
+ Ctilde(1,2,i)=bN(9)
+ Ctilde(2,1,i)=-bN(9)
+ Ctilde(2,2,i)=bN(7)
+ Ctilde(1,1,-i)=bN(7)
+ Ctilde(1,2,-i)=-bN(9)
+ Ctilde(2,1,-i)=bN(9)
+ Ctilde(2,2,-i)=bN(7)
! Ctilde(1,1,i)=0.0d0
! Ctilde(1,2,i)=0.0d0
! Ctilde(2,1,i)=0.0d0
! Ctilde(2,2,i)=0.0d0
- DD(1,1,i)= b(6)
- DD(2,2,i)=-b(6)
- DD(2,1,i)= b(8)
- DD(1,2,i)= b(8)
- DD(1,1,-i)= b(6)
- DD(2,2,-i)=-b(6)
- DD(2,1,-i)=-b(8)
- DD(1,2,-i)=-b(8)
+ DD(1,1,i)= bN(6)
+ DD(2,2,i)=-bN(6)
+ DD(2,1,i)= bN(8)
+ DD(1,2,i)= bN(8)
+ DD(1,1,-i)= bN(6)
+ DD(2,2,-i)=-bN(6)
+ DD(2,1,-i)=-bN(8)
+ DD(1,2,-i)=-bN(8)
! DD(1,1,i)=0.0d0
! DD(2,2,i)=0.0d0
! DD(2,1,i)=0.0d0
! DD(1,2,i)=0.0d0
- Dtilde(1,1,i)=b(6)
- Dtilde(1,2,i)=b(8)
- Dtilde(2,1,i)=-b(8)
- Dtilde(2,2,i)=b(6)
- Dtilde(1,1,-i)=b(6)
- Dtilde(1,2,-i)=-b(8)
- Dtilde(2,1,-i)=b(8)
- Dtilde(2,2,-i)=b(6)
+ Dtilde(1,1,i)=bN(6)
+ Dtilde(1,2,i)=bN(8)
+ Dtilde(2,1,i)=-bN(8)
+ Dtilde(2,2,i)=bN(6)
+ Dtilde(1,1,-i)=bN(6)
+ Dtilde(1,2,-i)=-bN(8)
+ Dtilde(2,1,-i)=bN(8)
+ Dtilde(2,2,-i)=bN(6)
! Dtilde(1,1,i)=0.0d0
! Dtilde(1,2,i)=0.0d0
! Dtilde(2,1,i)=0.0d0
! Dtilde(2,2,i)=0.0d0
- EE(1,1,i)= b(10)+b(11)
- EE(2,2,i)=-b(10)+b(11)
- EE(2,1,i)= b(12)-b(13)
- EE(1,2,i)= b(12)+b(13)
- EE(1,1,-i)= b(10)+b(11)
- EE(2,2,-i)=-b(10)+b(11)
- EE(2,1,-i)=-b(12)+b(13)
- EE(1,2,-i)=-b(12)-b(13)
+ EE(1,1,i)= bN(10)+bN(11)
+ EE(2,2,i)=-bN(10)+bN(11)
+ EE(2,1,i)= bN(12)-bN(13)
+ EE(1,2,i)= bN(12)+bN(13)
+ EE(1,1,-i)= bN(10)+bN(11)
+ EE(2,2,-i)=-bN(10)+bN(11)
+ EE(2,1,-i)=-bN(12)+bN(13)
+ EE(1,2,-i)=-bN(12)-bN(13)
! ee(1,1,i)=1.0d0
! ee(2,2,i)=1.0d0
return
end subroutine readpdb
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
! readrtns_CSA.F
!-----------------------------------------------------------------------------
!C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
write(iout,*) "shield_mode",shield_mode
!C Varibles set size of box
+ with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+ write (iout,*) "with_theta_constr ",with_theta_constr
+ AFMlog=(index(controlcard,'AFM'))
+ selfguide=(index(controlcard,'SELFGUIDE'))
+ print *,'AFMlog',AFMlog,selfguide,"KUPA"
+ call readi(controlcard,'GENCONSTR',genconstr,0)
call reada(controlcard,'BOXX',boxxsize,100.0d0)
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
open(irest2,file=rest2name,status='unknown')
read(irest2,*) totT,EK,potE,totE,t_bath
+ totTafm=totT
! do i=1,2*nres
! AL 4/17/17: Now reading d_t(0,:) too
do i=0,2*nres