From 83c89a4b9b96438e18c6373adff2f2507e8a1837 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 25 Feb 2015 10:55:25 +0100 Subject: [PATCH] respa now working without dfa weights --- source/unres/src_MD/cinfo.f | 8 ++++---- source/unres/src_MD/energy_split-sep.F | 24 ++++++++++++++++++++---- 2 files changed, 24 insertions(+), 8 deletions(-) diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index 6bd4036..ca61054 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,11 +1,11 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 2 305 +C 3 2 307 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 305' - write(iout,*)'compiled Tue Feb 17 15:20:55 2015' - write(iout,*)'compiled by felipe@piasek4' + write(iout,*)'Version 3.2 build 307' + write(iout,*)'compiled Wed Feb 25 10:53:24 2015' + write(iout,*)'compiled by czarek@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', diff --git a/source/unres/src_MD/energy_split-sep.F b/source/unres/src_MD/energy_split-sep.F index 97442a3..f40b7af 100644 --- a/source/unres/src_MD/energy_split-sep.F +++ b/source/unres/src_MD/energy_split-sep.F @@ -398,13 +398,29 @@ C 107 continue C BARTEK for dfa test! - if (wdfa_dist.gt.0) call edfad(edfadis) + if (wdfa_dist.gt.0) then + call edfad(edfadis) + else + edfadis=0.0 + endif c print*, 'edfad is finished!', edfadis - if (wdfa_tor.gt.0) call edfat(edfator) + if (wdfa_tor.gt.0) then + call edfat(edfator) + else + edfator=0.0 + endif c print*, 'edfat is finished!', edfator - if (wdfa_nei.gt.0) call edfan(edfanei) + if (wdfa_nei.gt.0) then + call edfan(edfanei) + else + edfanei=0.0 + endif c print*, 'edfan is finished!', edfanei - if (wdfa_beta.gt.0) call edfab(edfabet) + if (wdfa_beta.gt.0) then + call edfab(edfabet) + else + edfabet=0.0 + endif c print*, 'edfab is finished!', edfabet c c Calculate the short-range part of Evdwpp -- 1.7.9.5