From bc7109d6e24f5787f81d261b218839ea5f9205ea Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Mon, 27 Oct 2014 18:01:30 +0100
Subject: [PATCH] CS2BACKBONE: more prinout fixes
---
CHANGES/v2.1.txt | 1 +
src/colvar/CS2Backbone.cpp | 16 ++++++++--------
2 files changed, 9 insertions(+), 8 deletions(-)
diff --git a/CHANGES/v2.1.txt b/CHANGES/v2.1.txt
index f6a90c05c..24d99aca9 100644
--- a/CHANGES/v2.1.txt
+++ b/CHANGES/v2.1.txt
@@ -133,5 +133,6 @@ This release will include all the fixes available in branch 2.0.
For users:
- Small fixes in documentation.
- CS2Backbone: fixed a bug that resulted in only a fraction of the chemical shifts being printed with WRITE_CS and parallel simulations
+ (requires to get the last almost updated from SVN)
*/
diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp
index 2b2374578..e2811128f 100644
--- a/src/colvar/CS2Backbone.cpp
+++ b/src/colvar/CS2Backbone.cpp
@@ -353,6 +353,14 @@ void CS2Backbone::calculate()
cam_list[0].ens_return_shifts(coor, sh);
if(!serial) comm.Sum(&sh[0][0], numResidues*6);
+ bool printout=false;
+ if(pperiod>0&&comm.Get_rank()==0) printout = (!(getStep()%pperiod));
+ if(printout) {
+ char tmp1[21]; sprintf(tmp1, "%ld", getStep());
+ string csfile = string("cs-")+getLabel()+"-"+tmp1+string(".dat");;
+ cam_list[0].printout_chemical_shifts(csfile.c_str(), sh);
+ }
+
double fact=1.0;
if(ensemble) {
fact = 1./((double) ens_dim);
@@ -369,14 +377,6 @@ void CS2Backbone::calculate()
double energy = cam_list[0].ens_energy_force(coor, csforces, sh);
if(!serial) comm.Sum(&csforces[0][0], N*4);
- bool printout=false;
- if(pperiod>0&&comm.Get_rank()==0) printout = (!(getStep()%pperiod));
- if(printout) {
- char tmp1[21]; sprintf(tmp1, "%ld", getStep());
- string csfile = string("cs-")+getLabel()+"-"+tmp1+string(".dat");;
- cam_list[0].printout_chemical_shifts(csfile.c_str());
- }
-
Tensor virial;
virial.zero();
double ff=fact*for_pl2alm;
--
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