From 05829e83f9d0d8dff838d5726c74a98b772e0f33 Mon Sep 17 00:00:00 2001
From: momokchung <kchung25@wustl.edu>
Date: Mon, 29 May 2023 13:25:21 -0500
Subject: [PATCH] vdw array added

---
 source/final.f |  2 ++
 source/kvdw.f  | 16 ++++++++++++++++
 source/vdw.f   |  4 ++++
 3 files changed, 22 insertions(+)

diff --git a/source/final.f b/source/final.f
index 75f1341e..7e55fe90 100644
--- a/source/final.f
+++ b/source/final.f
@@ -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)
diff --git a/source/kvdw.f b/source/kvdw.f
index a470767b..e269f959 100644
--- a/source/kvdw.f
+++ b/source/kvdw.f
@@ -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))
@@ -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
@@ -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
diff --git a/source/vdw.f b/source/vdw.f
index 773ddd68..5a28caab 100644
--- a/source/vdw.f
+++ b/source/vdw.f
@@ -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
@@ -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(:,:)