From: Łukasz Golon <golon@uchicago.edu>
Date: Sat, 14 Dec 2019 22:41:26 +0000 (+0100)
Subject: distance constraint energy calculation in wham
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=5ec51dd877ddaf7847f1ce15c490656a063dfceb;p=unres4.git

distance constraint energy calculation in wham
---

diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90
index b6ee200..187502e 100644
--- a/source/wham/io_wham.F90
+++ b/source/wham/io_wham.F90
@@ -461,6 +461,7 @@ allocate(ww(max_eneW))
       wscloc=ww(12)
       wtor=ww(13)
       wtor_d=ww(14)
+      wstrain=ww(15)
       wvdwpp=ww(16)
       wbond=ww(18)
       wsccor=ww(19)
@@ -512,7 +513,7 @@ allocate(ww(max_eneW))
       weights(12)=wscloc
       weights(13)=wtor
       weights(14)=wtor_d
-      weights(15)=0 !wstrain !
+      weights(15)=wstrain !0
       weights(16)=wvdwpp !
       weights(17)=wbond
       weights(18)=0 !scal14 !
diff --git a/source/wham/wham.F90 b/source/wham/wham.F90
index 2ad82cb..78304d8 100644
--- a/source/wham/wham.F90
+++ b/source/wham/wham.F90
@@ -15,7 +15,7 @@
       use mpi_data
 !      use mpi_
 #endif
-      use control, only:initialize
+      use control, only:initialize,hpb_partition
 !el      use io_config, only:parmread
 !
 #ifndef ISNAN
@@ -130,7 +130,10 @@
         call proc_cont
         call fragment_list
       endif
-      if (constr_dist.gt.0) call read_dist_constr
+      if (constr_dist.gt.0) then 
+         call read_dist_constr
+         call hpb_partition
+      endif
       write (iout,*) "Begin read_database"
       call flush(iout)
       call read_database(*10)