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unres_package_Oct_2016 from emilial
[unres4.git]
/
source
/
unres
/
MCM_MD.f90
diff --git
a/source/unres/MCM_MD.f90
b/source/unres/MCM_MD.f90
index
fe6fbb9
..
afb31bb
100644
(file)
--- a/
source/unres/MCM_MD.f90
+++ b/
source/unres/MCM_MD.f90
@@
-12,9
+12,15
@@
implicit none
!-----------------------------------------------------------------------------
implicit none
!-----------------------------------------------------------------------------
+! Max. number of move types in MCM
+! integer,parameter :: maxmovetype=4
+!-----------------------------------------------------------------------------
! Max. number of conformations in Master's cache array
integer,parameter :: max_cache=10
!-----------------------------------------------------------------------------
! Max. number of conformations in Master's cache array
integer,parameter :: max_cache=10
!-----------------------------------------------------------------------------
+! Max. number of stored confs. in MC/MCM simulation
+! integer,parameter :: maxsave=20
+!-----------------------------------------------------------------------------
! Number of threads in deformation
integer,parameter :: max_thread=4, max_thread2=2*max_thread
!-----------------------------------------------------------------------------
! Number of threads in deformation
integer,parameter :: max_thread=4, max_thread2=2*max_thread
!-----------------------------------------------------------------------------
@@
-28,6
+34,11
@@
! commom.cache
! common /cache/
integer :: ncache
! commom.cache
! common /cache/
integer :: ncache
+! integer,dimension(max_cache) :: CachSrc nie używane
+! integer,dimension(max_cache) :: isent,iused
+! logical :: cache_update
+! real(kind=8),dimension(max_cache) :: ecache
+! real(kind=8),dimension(:,:),allocatable :: xcache !(maxvar,max_cache)
!-----------------------------------------------------------------------------
! common.mce
! common /mce/
!-----------------------------------------------------------------------------
! common.mce
! common /mce/
@@
-57,7
+68,10
@@
! integer :: nacc_tot
integer,dimension(:),allocatable :: nacc_part !(0:MaxProcs) !el nie uzywane???
! common /windows/
! integer :: nacc_tot
integer,dimension(:),allocatable :: nacc_part !(0:MaxProcs) !el nie uzywane???
! common /windows/
+! integer :: nwindow
+! integer,dimension(:),allocatable :: winstart,winend,winlen !(maxres)
! common /moveID/
! common /moveID/
+! character(len=16),dimension(-1:MaxMoveType+1) :: MovTypID !(-1:MaxMoveType+1)
!------------------------------------------------------------------------------
!... koniecl - the number of bonds to be considered "end bonds" subjected to
!... end moves;
!------------------------------------------------------------------------------
!... koniecl - the number of bonds to be considered "end bonds" subjected to
!... end moves;
@@
-1026,6
+1040,7
@@
use control, only:tcpu,ovrtim
use regularize_, only:fitsq
use compare
use control, only:tcpu,ovrtim
use regularize_, only:fitsq
use compare
+! use control
! Does Boltzmann and entropic sampling without energy minimization
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! Does Boltzmann and entropic sampling without energy minimization
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
@@
-2311,6
+2326,8
@@
use compare, only:contact,contact_fract
use minimm, only:minimize
use regularize_, only:fitsq
use compare, only:contact,contact_fract
use minimm, only:minimize
use regularize_, only:fitsq
+! use contact_, only:contact
+! use minim
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
include 'mpif.h'
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
include 'mpif.h'
@@
-2693,6
+2710,7
@@
use MPI_data
use minimm, only:minimize
use MPI_data
use minimm, only:minimize
+! use minim
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
include 'mpif.h'
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
include 'mpif.h'