!
!-----------------------------------------------------------------------------
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
real(kind=8) :: v0ijsccor,v0ijsccor1,v0ijsccor2,v0ijsccor3,si,&
dwa16,rjunk,akl,v0ij,rri,epsij,rrij,sigeps,sigt1sq,&
sigt2sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,&
- res1,epsijlip
+ res1,epsijlip,epspeptube,epssctube,sigmapeptube, &
+ sigmasctube
integer :: ichir1,ichir2
! real(kind=8),dimension(maxterm,-maxtor:maxtor,-maxtor:maxtor,2) :: v1_el,v2_el !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
!el allocate(v1_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
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
allocate(aa_aq(ntyp1,ntyp1),bb_aq(ntyp1,ntyp1),chi(ntyp1,ntyp1)) !(ntyp,ntyp)
allocate(aa_lip(ntyp1,ntyp1),bb_lip(ntyp1,ntyp1)) !(ntyp,ntyp)
allocate(sigma(0:ntyp1,0:ntyp1),r0(ntyp1,ntyp1)) !(0:ntyp1,0:ntyp1)
+ allocate(acavtub(ntyp1),bcavtub(ntyp1),ccavtub(ntyp1),&
+ dcavtub(ntyp1))
+ allocate(sc_aa_tube_par(ntyp1),sc_bb_tube_par(ntyp1),&
+ tubetranene(ntyp1))
aa_aq(:,:)=0.0D0
bb_aq(:,:)=0.0D0
aa_lip(:,:)=0.0D0
chi(:,:)=0.0D0
sigma(:,:)=0.0D0
r0(:,:)=0.0D0
-
+ acavtub(:)=0.0d0
+ bcavtub(:)=0.0d0
+ ccavtub(:)=0.0d0
+ dcavtub(:)=0.0d0
+ sc_aa_tube_par(:)=0.0d0
+ sc_bb_tube_par(:)=0.0d0
+
!--------------------------------
do i=2,ntyp
endif
enddo
enddo
+ write(iout,*) "tube param"
+ read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep, &
+ ccavtubpep,dcavtubpep,tubetranenepep
+ sigmapeptube=sigmapeptube**6
+ sigeps=dsign(1.0D0,epspeptube)
+ epspeptube=dabs(epspeptube)
+ pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
+ pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
+ write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
+ do i=1,ntyp
+ read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i), &
+ ccavtub(i),dcavtub(i),tubetranene(i)
+ sigmasctube=sigmasctube**6
+ sigeps=dsign(1.0D0,epssctube)
+ epssctube=dabs(epssctube)
+ sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
+ sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
+ write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
+ enddo
allocate(aad(ntyp,2),bad(ntyp,2)) !(ntyp,2)
bad(:,:)=0.0D0
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)
+ call readi(controlcard,'TUBEMOD',tubemode,0)
+ write (iout,*) TUBEmode,"TUBEMODE"
+ if (TUBEmode.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
+
! CUTOFFF ON ELECTROSTATICS
call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
open (isidep,file=sidename,status='old',action='read')
call getenv_loc('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old',action='read')
+ call getenv_loc('TUBEPAR',tubename)
+ open (itube,file=tubename,status='old',action='read')
+
! print *,"Processor",myrank," opened file ISIDEP"
! print *,"Processor",myrank," opened parameter files"
#elif (defined G77)
open (isidep,file=sidename,status='old')
call getenv_loc('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old')
+ call getenv_loc('TUBEPAR',tubename)
+ open (itube,file=tubename,status='old')
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',&
readonly)
open (isidep,file=sidename,status='old',readonly)
call getenv_loc('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old',action='read')
+ call getenv_loc('TUBEPAR',tubename)
+ open (itube,file=tubename,status='old',action='read')
+
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
open (irotam_pdb,file=rotname_pdb,status='old',action='read')
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
projects / unres4.git / blobdiff