regrow.f90

巨正则系综蒙特卡罗算法的源程序；可以用来进行吸附等分子模拟；最大的好处在于可以插入或删除原子

Subroutine ReGrow( Nlj, Nion, MaxMol, MaxSp, Nmol, &
				   Xlj, Ylj, Zlj, TYPElj, DAMPlj2, DAMPlj3, &
				   Xion, Yion, Zion, TYPEion, DAMPion, &
				   NSTEPS, MaxSteps, STEPSTART, STEPLENGTH, NTRIALS, &
				   MaxBeads, METHOD, MaxInt, MaxReal, INTPARAM, &
				   REALPARAM, BEADTYPE, BONDSAPART, BoxSize, SPECIES, &
				   LENGTHlj, LENGTHion, STARTlj, STARTion, PROB_SP, &
				   Nham, BETA, LNW, LNPSI, LnPi, XLRCORR, ELRCORR, &
				   Nljgrs, EPS, SIG, CP, ALP, RMAX, Niongrs, CHARGE, &
				   Alpha, Kmax, Nkvec, KX, KY, KZ, CONST, &
				   EXPX, EXPY, EXPZ, SUMQEXPV, SUMQX, SUMQY, SUMQZ, &
				   ULJBOX, ULJLR, UREAL, UFOURIER, USURF, USELF_CH, &
				   USELF_MOL, ULJ_MOL, UION_MOL, UINTRA, SpID, Success, &
				   Nres, Nresmol, reslen, Xresmols, &
				   Yresmols, Zresmols, Uint_resm, &
				   Ulj_resm, Uion_resm, &
				   f14_lj, f14_ion, Seed )

implicit none

! This subroutine regrows a flexible molecule from StartGrowthStep to the 
! last step and then accepts or rejects the move.

! Nlj is the number of LJ beads in the simulation boxes.
! Nion is the number of ionic beads in the simulation boxes.

integer, intent(inout)									:: Nlj
integer, intent(inout)									:: Nion

! MaxMol is the maximum number of molecules per box.
! MaxSp is the maximum number of Species in the simulation.

integer, intent(in)										:: MaxMol
integer, intent(in)										:: MaxSp

! Nmol is the number of molecules in the simulation boxes.
! Nmol(0, iphase) ==> total number of molecules in that phase.
! Nmol(1:MaxSp, iphase) ==> number of molecules of that species in that phase.

integer, dimension(0:MaxSp), intent(inout)				:: Nmol

! Xlj, Ylj, and Zlj are the coordinates of the LJ beads.
! Xion, Yion, and Zion are the coordinates of the ionic beads.

real, dimension(Nlj), intent(inout)						:: Xlj, Ylj, Zlj
real, dimension(Nion), intent(inout)					:: Xion, Yion, Zion

! TYPElj contains the group identity of each LJ bead.
! TYPEion contains the group identity of each ionic bead.

integer, dimension(Nlj), intent(inout)					:: TYPElj
integer, dimension(Nion), intent(inout)					:: TYPEion

real, dimension(Nlj), intent(inout)						:: DAMPlj2, DAMPlj3
real, dimension(Nion), intent(inout)					:: DAMPion

! NSTEPS is the number of configurational bias steps it takes to grow a molecule.
! MaxSteps is the maximum number of CB steps.

integer, dimension(MaxSp), intent(in)					:: NSTEPS
integer, intent(in)										:: MaxSteps

! STEPSTART is the start bead of each CB step.
! STEPLENGTH is the number of beads in each CB step.
! NTRIALS is the number of trial orientations/locations for each CB step.

integer, dimension(MaxSteps, MaxSp), intent(in)			:: STEPSTART
integer, dimension(MaxSteps, MaxSp), intent(in)			:: STEPLENGTH
integer, dimension(MaxSteps, MaxSp), intent(in)			:: NTRIALS

! MaxBeads in the maximum number of beads per molecule.
! METHOD is the method used to grow each bead.
! MaxInt is the maximum number of integer parameters.
! MaxReal is the maximum number of real	parameters.
! INTPARAM are the integer parameters needed by the method to grow each bead.
! REALPARAM are the real parameters needed by the method to grow each bead.
! BEADTYPE indicates whether the bead is 'LJ' or 'ION'.
! BONDSAPART gives the bondlengths any two LJ beads are away from each other.

integer, intent(in)										:: MaxBeads
character*10, dimension(MaxBeads, MaxSp), intent(in)	:: METHOD
integer, intent(in)										:: MaxInt
integer, intent(in)										:: MaxReal
integer, dimension(MaxInt, MaxBeads, MaxSp), intent(in)	:: INTPARAM
real, dimension(MaxReal, MaxBeads, MaxSp), intent(in)	:: REALPARAM
character*5, dimension(MaxBeads, MaxSp), intent(in)		:: BEADTYPE
integer, dimension(MaxBeads,MaxBeads,MaxSp), intent(in)	:: BONDSAPART

! BoxSize is the length of the simulation box.

real, intent(in)										:: BoxSize

! SPECIES contains the species identity of each molecule.
! LENGTHlj contains the number of LJ beads in each molecule.
! LENGTHion	contains the number of ionic beads in each molecule.
! STARTlj contains the starting LJ bead number for each molecule.
! STARTion contains the starting ionic bead number for each molecule.

integer, dimension(Nmol(0)), intent(inout)				:: SPECIES
integer, dimension(Nmol(0)), intent(inout)				:: LENGTHlj, LENGTHion
integer, dimension(Nmol(0)), intent(inout)				:: STARTlj, STARTion

! PROB_SP contains the accumulative probability of selecting a given species.

real, dimension(MaxSp), intent(in)						:: PROB_SP

! Nham is the number of hamiltonians being used.

integer, intent(in)										:: Nham

! beta contains the reciprical temperature.

real, dimension(Nham), intent(in)						:: BETA

! LNW contains the weight of each hamiltonian.

real, dimension(Nham), intent(inout)					:: LNW

! LNPSI contains the log(psi) of each hamiltonian.

real, dimension(Nham), intent(inout)					:: LNPSI

! LnPi contains the log(pi).

real, intent(inout)										:: LnPi

! XLRCORR and ELRCORR contain parameters for the long range LJ energy.

real, dimension(605), intent(in)						:: XLRCORR, ELRCORR

! Nljgrs is the number of LJ groups in the system.
! EPS is a rank 3 array containing the eps_ij parameters for each hamiltonian.
! SIG is a rank 3 array containing the sigma_ij parameters for each hamiltonian.
! CP is a rank 3 array containing the C_ij parameters for each hamiltonian.
! ALP is a rank 3 array containing the alpha_ij parameters for each hamiltonian.
! RMAX is a rank 3 array containing the Rmax_ij parameters for each hamiltonian.
									
integer, intent(in)										:: Nljgrs
real, dimension(Nljgrs, Nljgrs, Nham), intent(in)		:: EPS, SIG, CP, ALP, RMAX

! Niongrs is the number of ionic groups in the system.
! CHARGE is a rank 2 array containing the charge of group i for each hamiltonian.
									
integer, intent(in)										:: Niongrs
real, dimension(Niongrs, Nham), intent(inout)			:: CHARGE

! Alpha is an Ewald sum parameter, Alpha = kappa * L, for kappa in A + T.

real, intent(in)										:: Alpha

! Kmax is an Ewald sum parameter.
! Nkvec is the number of k-vectors used in the Fourier sum.
! KX, KY, KZ contain the vector identity of the Nkvec vectors.
! CONST contains the constant part of the Fourier summation for a given Nkvec.

integer, intent(in)										:: Kmax
integer, intent(in)										:: Nkvec
integer, dimension(Nkvec), intent(in)					:: KX, KY, KZ
real, dimension(Nkvec), intent(in)						:: CONST

! EXPX contains the value of exp( i*kx*x ) for a given kx and ion.

complex, dimension(0:Kmax, Nion), intent(inout)			:: EXPX
complex, dimension(-Kmax:Kmax, Nion), intent(inout)		:: EXPY, EXPZ

! SUMQEXPV contains the summation of qi*exp(i*(kx*x + ky*y + kz*z)) 
! for a given k-vector and hamiltonian.

complex, dimension(Nkvec, Nham), intent(inout)			:: SUMQEXPV

! SUMQX is the summation of qi * xi for all ions in the box.

real, dimension(Nham), intent(inout)					:: SUMQX, SUMQY, SUMQZ

! ULJ is the LJ energy of the system without the long range correction.
! UFOURIER is the coulombic fourier energy of the system.
! UREAL is the coulombic real energy of the system.
! USURF is the coulombic surface energy of the system.
! USELF_CH is the summation of the square of all the charges.
! USELF_MOL is the self energy of a given molecule.
! ULJ_MOL is the non bonded intramolecular LJ energy of a molecule.
! UION_MOL is the non bonded intramolecular LJ energy of a molecule.
! UINTRA contains the bending and torsional energy of each molecule.

real, dimension(Nham), intent(inout)					:: ULJBOX, ULJLR
real, dimension(Nham), intent(inout)					:: UREAL, UFOURIER
real, dimension(Nham), intent(inout)					:: USURF, USELF_CH
real, dimension(MaxMol,Nham), intent(inout)				:: USELF_MOL
real, dimension(MaxMol,Nham), intent(inout)				:: ULJ_MOL
real, dimension(MaxMol,Nham), intent(inout)				:: UION_MOL
real, dimension(MaxMol), intent(inout)					:: UINTRA

! SpID indicates which type of species was used in the move.

integer, intent(out)									:: SpID

! Success is a logical indicating whether the move was successful or not.

logical, intent(out)									:: Success

integer, intent(in)										:: Nres, Nresmol

integer, dimension(Nres), intent(in)					:: reslen

real, dimension(Nresmol, MaxBeads, Nres), intent(in)	:: Xresmols, Yresmols, Zresmols
real, dimension(Nresmol, Nres), intent(in)				:: Uint_resm
real, dimension(Nresmol, Nham, Nres), intent(in)		:: Ulj_resm, Uion_resm

! f14_lj and f14_ion are damping factors for the 1-4 intramolecular interactions

real, intent(in)										:: f14_lj
real, intent(in)										:: f14_ion

! Seed is the current random number generator seed value.

integer, intent(inout)									:: Seed

real, external											:: ran2

! Local Variables

integer										:: h, i, k
integer										:: Count
integer										:: MolSpecies
integer										:: Mol
integer										:: lenlj, lenion
integer										:: lenljst, lenionst
integer										:: stlj, stion
integer										:: endlj, endion
integer										:: StartGrowthStep
integer, dimension(Nlj)						:: TYPElj_new
integer, dimension(Nion)					:: TYPEion_new
integer, dimension(Nljgrs)					:: NGROUPS

integer, allocatable, dimension(:) 			:: TYPElj_grow
integer, allocatable, dimension(:) 			:: TYPEion_grow

logical										:: New

real										:: Random
real										:: LnPi_tmp, LnPi_old
real										:: Largest
real										:: Uintra_grow
real										:: Uintra_new
real										:: CoulCombo
real, dimension(Nlj)						:: Xlj_new, Ylj_new, Zlj_new
real, dimension(Nion)						:: Xion_new, Yion_new, Zion_new
real, dimension(Nlj)						:: DAMPlj2_new, DAMPlj3_new
real, dimension(Nion)						:: DAMPion_new
real, dimension(Nham)						:: BIGW_old, BIGW_new
real, dimension(Nham)						:: TMP, dU
real, dimension(Nham)						:: ULJBOX_new, ULJLR_new
real, dimension(Nham)						:: UREAL_new, UFOURIER_new
real, dimension(Nham)						:: USURF_new, USELF_CH_new
real, dimension(Nham)						:: USELF_MOL_new
real, dimension(Nham)						:: ULJ_MOL_new
real, dimension(Nham)						:: UION_MOL_new
real, dimension(Nham)						:: ULJBOX_grow, ULJLR_grow
real, dimension(Nham)						:: UREAL_grow, UFOURIER_grow
real, dimension(Nham)						:: USURF_grow, USELF_CH_grow
real, dimension(Nham)						:: USELF_MOL_grow
real, dimension(Nham)						:: ULJ_MOL_grow
real, dimension(Nham)						:: UION_MOL_grow
real, dimension(Nham)						:: dUFOURIER
real, dimension(Nham)						:: dUSURF
real, dimension(Nham)						:: SUMQX_new, SUMQY_new, SUMQZ_new
real, dimension(Nham)						:: SUMQX_grow, SUMQY_grow, SUMQZ_grow
real, dimension(Nljgrs, Nljgrs, Nham)		:: EPS_CP

real, allocatable, dimension(:) 			:: Xlj_grow1, Ylj_grow1, Zlj_grow1
real, allocatable, dimension(:) 			:: Xion_grow1, Yion_grow1, Zion_grow1
real, allocatable, dimension(:) 			:: Xlj_grow2, Ylj_grow2, Zlj_grow2
real, allocatable, dimension(:) 			:: Xion_grow2, Yion_grow2, Zion_grow2
real, allocatable, dimension(:) 			:: DAMPlj2_grow, DAMPlj3_grow
real, allocatable, dimension(:) 			:: DAMPion_grow

real, parameter								:: Pi = 3.14159265359
real, parameter								:: ec = 1.60217733e-19
real, parameter								:: eps0 = 8.854187817e-12
real, parameter								:: kB = 1.380658e-23
										
complex, dimension(Nkvec, Nham)				:: SUMQEXPV_new, SUMQEXPV_grow
complex, allocatable, dimension(:,:)		:: EXPX_grow1, EXPY_grow1, EXPZ_grow1
complex, allocatable, dimension(:,:)		:: EXPX_grow2, EXPY_grow2, EXPZ_grow2
complex, allocatable, dimension(:,:)		:: CZERO1, CZERO2


CoulCombo = ec * ec * 1.0e10 / ( 4.0 * Pi * eps0 * kB )

Success = .False.

Random = ran2(Seed)
SpID = 0
i = 1

do while ( SpID == 0 )

	if( Random < PROB_SP(i) ) SpID = i
	
	i = i + 1

end do

if( Nmol(SpID) == 0 ) return

MolSpecies = int( Nmol( SpID) * ran2(Seed) ) + 1

i = 0
Count = 0

do while ( Count < MolSpecies )
	
	i = i + 1
	
	if( SPECIES(i) == SpID ) Count = Count + 1

end do

Mol = i

lenlj = LENGTHlj(Mol)
stlj = STARTlj(Mol)
endlj = stlj + lenlj - 1

lenion = LENGTHion(Mol)
stion = STARTion(Mol)
endion = stion + lenion - 1

if( stlj == 1 ) then

	if( Nmol(0) == 1 ) then

		Xlj_new = 0.0
		Ylj_new = 0.0
		Zlj_new = 0.0

		TYPElj_new = 0

		DAMPlj2_new = 0.0
		DAMPlj3_new = 0.0
	
	else

		Xlj_new( 1:Nlj-lenlj ) = Xlj( endlj+1:Nlj )
		Ylj_new( 1:Nlj-lenlj ) = Ylj( endlj+1:Nlj )
		Zlj_new( 1:Nlj-lenlj ) = Zlj( endlj+1:Nlj )

		TYPElj_new( 1:Nlj-lenlj ) = TYPElj( endlj+1:Nlj )

		DAMPlj2_new( 1:Nlj-lenlj ) = DAMPlj2( endlj+1:Nlj )
		DAMPlj3_new( 1:Nlj-lenlj ) = DAMPlj3( endlj+1:Nlj )

	end if

else if( stlj + lenlj - 1 == Nlj ) then

	Xlj_new( 1:stlj-1 ) = Xlj( 1:stlj-1 )
	Ylj_new( 1:stlj-1 ) = Ylj( 1:stlj-1 )
	Zlj_new( 1:stlj-1 ) = Zlj( 1:stlj-1 )

	TYPElj_new( 1:stlj-1 ) = TYPElj( 1:stlj-1 )

	DAMPlj2_new( 1:stlj-1 ) = DAMPlj2( 1:stlj-1 )
	DAMPlj3_new( 1:stlj-1 ) = DAMPlj3( 1:stlj-1 )

else

	Xlj_new( 1:stlj-1 ) = Xlj( 1:stlj-1 )
	Xlj_new( stlj:Nlj-lenlj ) = Xlj( endlj+1:Nlj )
	Ylj_new( 1:stlj-1 ) = Ylj( 1:stlj-1 )
	Ylj_new( stlj:Nlj-lenlj ) = Ylj( endlj+1:Nlj )
	Zlj_new( 1:stlj-1 ) = Zlj( 1:stlj-1 )
	Zlj_new( stlj:Nlj-lenlj ) = Zlj( endlj+1:Nlj )

	TYPElj_new( 1:stlj-1 ) = TYPElj( 1:stlj-1 )
	TYPElj_new( stlj:Nlj-lenlj ) = TYPElj( endlj+1:Nlj )

	DAMPlj2_new( 1:stlj-1 ) = DAMPlj2( 1:stlj-1 )
	DAMPlj2_new( stlj:Nlj-lenlj ) = DAMPlj2( endlj+1:Nlj )

	DAMPlj3_new( 1:stlj-1 ) = DAMPlj3( 1:stlj-1 )
	DAMPlj3_new( stlj:Nlj-lenlj ) = DAMPlj3( endlj+1:Nlj )

end if

if( lenion > 0 ) then

	if( stion == 1 ) then

		if( Nmol(0) == 1 ) then

			Xion_new = 0.0
			Yion_new = 0.0
			Zion_new = 0.0

			TYPEion_new = 0

			DAMPion_new = 0.0

		else

			Xion_new( 1:Nion-lenion ) = Xion( endion+1:Nion )
			Yion_new( 1:Nion-lenion ) = Yion( endion+1:Nion )
			Zion_new( 1:Nion-lenion ) = Zion( endion+1:Nion )

			TYPEion_new( 1:Nion-lenion ) = TYPEion( endion+1:Nion )

			DAMPion_new( 1:Nion-lenion ) = DAMPion( endion+1:Nion )

		end if

	else if( stion + lenion - 1 == Nion ) then

		Xion_new( 1:stion-1 ) = Xion( 1:stion-1 )
		Yion_new( 1:stion-1 ) = Yion( 1:stion-1 )
		Zion_new( 1:stion-1 ) = Zion( 1:stion-1 )

		TYPEion_new( 1:stion-1 ) = TYPEion( 1:stion-1 )

		DAMPion_new( 1:stion-1 ) = DAMPion( 1:stion-1 )

	else

		Xion_new( 1:stion-1 ) = Xion( 1:stion-1 )
		Xion_new( stion:Nion-lenion ) = Xion( endion+1:Nion )
		Yion_new( 1:stion-1 ) = Yion( 1:stion-1 )
		Yion_new( stion:Nion-lenion ) = Yion( endion+1:Nion )
		Zion_new( 1:stion-1 ) = Zion( 1:stion-1 )
		Zion_new( stion:Nion-lenion ) = Zion( endion+1:Nion )

		TYPEion_new( 1:stion-1 ) = TYPEion( 1:stion-1 )
		TYPEion_new( stion:Nion-lenion ) = TYPEion( endion+1:Nion )

		DAMPion_new( 1:stion-1 ) = DAMPion( 1:stion-1 )
		DAMPion_new( stion:Nion-lenion ) = DAMPion( endion+1:Nion )

	end if

end if

allocate( Xlj_grow1(lenlj) )
allocate( Ylj_grow1(lenlj) )
allocate( Zlj_grow1(lenlj) )

allocate( Xlj_grow2(lenlj) )
allocate( Ylj_grow2(lenlj) )
allocate( Zlj_grow2(lenlj) )

allocate( TYPElj_grow(lenlj) )

allocate( DAMPlj2_grow(lenlj) )
allocate( DAMPlj3_grow(lenlj) )

! For n-alkanes only.
! If not an n-alkane (or symmetric molecule) comment