rename

[unres4.git] / source / unres / data / MD_data.F90

diff --git a/source/unres/data/MD_data.F90 b/source/unres/data/MD_data.F90
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+++ b/source/unres/data/MD_data.F90
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+      module MD_data
+!-----------------------------------------------------------------------------
+#ifndef LANG0
+! commom.langevin
+!      common /langforc/
+      real(kind=8),dimension(:,:),allocatable :: friction,stochforc !(3,0:MAXRES2)
+      real(kind=8),dimension(:),allocatable :: fric_work,stoch_work,&
+       fricgam !(MAXRES6)
+      real(kind=8),dimension(:,:),allocatable :: fricmat,fricvec,&
+       pfric_mat,vfric_mat,afric_mat,prand_mat,vrand_mat1,&
+       vrand_mat2 !(MAXRES2,MAXRES2)
+      real(kind=8),dimension(:,:,:),allocatable :: pfric0_mat,&
+       afric0_mat,vfric0_mat,prand0_mat,vrand0_mat1,vrand0_mat2 !(MAXRES2,MAXRES2,0:maxflag_stoch)
+      logical,dimension(:),allocatable :: flag_stoch !(0:maxflag_stoch)
+!      common /langmat/
+      real(kind=8),dimension(:,:),allocatable :: mt1,mt2,mt3 !(maxres2,maxres2)
+!-----------------------------------------------------------------------------
+#else
+! commom.langevin.lang0
+!      common /langforc/
+      real(kind=8),dimension(:,:),allocatable :: friction,stochforc !(3,0:MAXRES2)
+      real(kind=8),dimension(:,:),allocatable :: fricmat,fricvec !(MAXRES2,MAXRES2)
+      real(kind=8),dimension(:),allocatable :: fric_work,stoch_work,&
+       fricgam !(MAXRES6)
+      logical,dimension(:),allocatable :: flag_stoch !(0:maxflag_stoch)
+      real(kind=8) :: vrand_mat1,vrand_mat2,prand_mat,vfric_mat,&
+       afric_mat,pfric_mat,pfric0_mat,afric0_mat,vfric0_mat,prand0_mat,&
+       vrand0_mat1,vrand0_mat2
+!      common /langmat/
+      integer :: mt1,mt2,mt3
+#endif
+!-----------------------------------------------------------------------------
+! commom.hairpin in CSA module
+!-----------------------------------------------------------------------------
+! common.mce in MCM_MD module
+!-----------------------------------------------------------------------------
+! common.MD
+!      common /mdgrad/ in module.energy
+!      common /back_constr/ in module.energy
+!      common /qmeas/ in module.energy
+!      common /mdpar/
+      real(kind=8) :: v_ini,d_time,d_time0,scal_fric,&
+       t_bath,tau_bath,dvmax,damax
+      integer :: n_timestep,ntime_split,ntime_split0,maxtime_split,&
+       ntwx,ntwe
+      logical :: mdpdb,large,print_compon,tbf,rest
+!      common /MDcalc/
+      real(kind=8) :: totT,totE,potE,EK,amax,edriftmax,kinetic_T
+      real(kind=8),dimension(:),allocatable :: potEcomp !(0:n_ene+4)
+!      common /lagrange/
+      real(kind=8),dimension(:,:),allocatable :: d_t,d_a,d_t_old !(3,0:MAXRES2)
+      real(kind=8),dimension(:),allocatable :: d_a_work !(6*MAXRES)
+      real(kind=8),dimension(:,:),allocatable :: Gmat,Ginv,A,&
+       Gsqrp,Gsqrm,Gvec !(maxres2,maxres2)
+      real(kind=8),dimension(:),allocatable :: Geigen !(maxres2)
+      real(kind=8),dimension(:),allocatable ::vtot !(maxres2)
+      logical :: reset_moment,reset_vel,rattle,RESPA
+      integer :: dimen,dimen1,dimen3
+      integer :: lang,count_reset_moment,count_reset_vel
+!      common /inertia/
+      real(kind=8) :: IP,mp
+      real(kind=8),dimension(:),allocatable :: ISC,msc !(ntyp+1)
+!      common /langevin/
+      real(kind=8) :: rwat,etawat,stdfp,pstok,gamp!,Rb
+      real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
+      real(kind=8),dimension(:),allocatable :: gamsc !(ntyp1)
+      real(kind=8),dimension(:),allocatable :: stdfsc !(ntyp)
+
+      real(kind=8),dimension(:),allocatable :: restok !(ntyp+1)
+      logical :: surfarea
+      integer :: reset_fricmat
+!      common /mdpmpi/
+      integer :: igmult_start,igmult_end,my_ng_count,myginv_ng_count
+      integer,dimension(:),allocatable :: ng_start,ng_counts,&
+       nginv_counts !(0:MaxProcs-1)
+      integer,dimension(:),allocatable :: nginv_start !(0:MaxProcs)
+!-----------------------------------------------------------------------------
+! common.muca
+!      common /double_muca/
+      real(kind=8) :: elow,ehigh,factor,hbin,factor_min
+      real(kind=8),dimension(:),allocatable :: emuca,nemuca,&
+       nemuca2,hist !(4*maxres)
+!      common /integer_muca/
+      integer :: nmuca,imtime,muca_smooth
+!      common /mucarem/
+      real(kind=8),dimension(:),allocatable :: elowi,ehighi !(maxprocs)
+!-----------------------------------------------------------------------------
+! Maximum number of timesteps for which stochastic MD matrices can be stored
+      integer,parameter :: maxflag_stoch=0
+!-----------------------------------------------------------------------------
+!      common /przechowalnia/ subroutines: setup_MD_matrices
+      real(kind=8),dimension(:,:),allocatable :: Gcopy !(maxres2,maxres2), maxres2=2*maxres
+!-----------------------------------------------------------------------------
+!      common /przechowalnia/ subroutines: setup_fricmat,setup_MD_matrices
+      real(kind=8),dimension(:),allocatable :: Ghalf
+!-----------------------------------------------------------------------------
+!      COMMON /BANII/ D
+      real(kind=8),DIMENSION(:),allocatable :: D_ban !(MAXRES6) maxres6=6*maxres
+!-----------------------------------------------------------------------------
+      end module MD_data