Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

vdw array added #134

Open
wants to merge 1 commit into
base: release
Choose a base branch
from
Open

vdw array added #134

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions source/final.f
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1166,6 +1166,8 @@ subroutine final
if (allocated(mvdw)) deallocate (mvdw)
if (allocated(ired)) deallocate (ired)
if (allocated(kred)) deallocate (kred)
if (allocated(radvdw)) deallocate (radvdw)
if (allocated(epsvdw)) deallocate (epsvdw)
if (allocated(radmin)) deallocate (radmin)
if (allocated(epsilon)) deallocate (epsilon)
if (allocated(radmin4)) deallocate (radmin4)
Expand Down
16 changes: 16 additions & 0 deletions source/kvdw.f
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -278,6 +278,8 @@ subroutine kvdw
if (allocated(xred)) deallocate (xred)
if (allocated(yred)) deallocate (yred)
if (allocated(zred)) deallocate (zred)
if (allocated(radvdw)) deallocate (radvdw)
if (allocated(epsvdw)) deallocate (epsvdw)
allocate (ivdw(n))
allocate (jvdw(n))
allocate (mvdw(maxtyp))
Expand All @@ -286,6 +288,8 @@ subroutine kvdw
allocate (xred(n))
allocate (yred(n))
allocate (zred(n))
allocate (radvdw(n))
allocate (epsvdw(n))
c
c perform dynamic allocation of some local arrays
c
Expand Down Expand Up @@ -547,6 +551,18 @@ subroutine kvdw
end if
end do
c
c set vdw radii and well depth for each individual atom
c
do i = 1, n
if (vdwindex .eq. 'TYPE') then
ia = type(i)
else
ia = class(i)
end if
radvdw(i) = rad(ia)
epsvdw(i) = eps(ia)
end do
c
c apply radii and well depths for special atom class pairs
c
do i = 1, maxnvp
Expand Down
4 changes: 4 additions & 0 deletions source/vdw.f
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,8 @@
c xred reduced x-coordinate for each atom in the system
c yred reduced y-coordinate for each atom in the system
c zred reduced z-coordinate for each atom in the system
c radvdw van der Waals radius for each atom in the system
c epsvdw van der Waals well depth for each atom in the system
c radmin minimum energy distance for each atom class pair
c epsilon well depth parameter for each atom class pair
c radmin4 minimum energy distance for 1-4 interaction pairs
Expand All @@ -40,6 +42,8 @@ module vdw
real*8, allocatable :: xred(:)
real*8, allocatable :: yred(:)
real*8, allocatable :: zred(:)
real*8, allocatable :: radvdw(:)
real*8, allocatable :: epsvdw(:)
real*8, allocatable :: radmin(:,:)
real*8, allocatable :: epsilon(:,:)
real*8, allocatable :: radmin4(:,:)
Expand Down