Commit a672a624 authored by chrmuell's avatar chrmuell

included write out of energy difference to minimum into the beta value of PDB

parent b4541364
......@@ -17,7 +17,7 @@
! MOSAIC group, ETH Zurich, Switzerland
!-------------------------------------------------------------------------
SUBROUTINE LJ_write_out(filename,X,m,n) !,V,ELJ,GTEST,SECT)
SUBROUTINE LJ_write_out(filename,X,m,n,Fmin) !,V,ELJ,GTEST,SECT)
USE cmaes_param_mod
USE cmaes_mod
IMPLICIT NONE
......@@ -25,7 +25,8 @@
CHARACTER(LEN = 200),INTENT(IN) :: filename
INTEGER, INTENT(in) :: m ! (3*LJ_N-6) dim vector
INTEGER, INTENT(in) :: n
REAL(MK), DIMENSION(m,n),INTENT(in) :: X
REAL(MK), DIMENSION(m,n),INTENT(in) :: X ! Position
REAL(MK),INTENT(in) :: Fmin !Energy difference to min
!local vars
REAL(MK), DIMENSION(m+6) :: X_full
......@@ -35,7 +36,7 @@
! local variables
INTEGER,DIMENSION(:),ALLOCATABLE :: Npart_vec
REAL(MK),DIMENSION(:,:),ALLOCATABLE :: xp_iproc
REAL(MK),DIMENSION(:,:),ALLOCATABLE :: xp_iproc
INTEGER :: ip,count,iproc
CHARACTER :: altloc
CHARACTER (LEN = 4 ) :: atom_name
......@@ -44,7 +45,7 @@
CHARACTER (LEN = 2 ) :: element
CHARACTER :: icode
INTEGER :: resno
REAL(mk) :: occ
REAL(MK) :: occ,f_write
CHARACTER (LEN = 3 ) :: resname
CHARACTER (LEN = 4 ) :: segid
INTEGER :: info
......@@ -52,7 +53,7 @@
!====================================================================!
! initialize
atom_name = 'H '
atom_name = 'AR '
altloc = ' '
resname = ' '
chains = ' '
......@@ -63,7 +64,6 @@
element = ' '
charge = ' '
X_full = 0
X_full(4) = X(1,1)
X_full(7) = X(2,1)
......@@ -74,10 +74,8 @@
X_full(i+6) = X(i,1)
END DO
f_write = min(Fmin,9.9999_MK)
!ATOM 1607 N LYS A 233 -26.180 4.759 -18.385 1.00 41.53 N
!====================================================================!
......@@ -93,9 +91,9 @@
WRITE (99,'(a6,i5)')'MODEL ',countRestarts
DO i = 1,m+6,3
WRITE (99, &
'(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) &
'(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,f6.2,f6.3,6x,a4,a2,a2)' ) &
'ATOM ', i, atom_name, altloc, resname, chains, &
& resno,icode,X_full(i),X_full(i+1),X_full(i+2),occ,0d0,segid, &
& resno,icode,X_full(i),X_full(i+1),X_full(i+2),occ,f_write,segid, &
& element, charge
END DO
......
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