From e0e7c8852118f1e9fc1b66a5a45c86e21abef7b2 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 26 Aug 2017 12:43:17 +0200 Subject: [PATCH] remd plot all ex with multiplexing --- django_simple/todo/jobfiles.py | 2 +- files/matplotlib_hist.py | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py index 048e030..3fc077f 100644 --- a/django_simple/todo/jobfiles.py +++ b/django_simple/todo/jobfiles.py @@ -245,7 +245,7 @@ CUTOFF=7.00000 WCORR4=0.00000 f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs)) else: tmp1=json.loads(instance.remd_multi_t) - f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"')) + f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas))) f1.close() f2.close() os.chdir('..') diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py index cf08458..7bbf4e9 100755 --- a/files/matplotlib_hist.py +++ b/files/matplotlib_hist.py @@ -59,7 +59,8 @@ plt.clf() plt.ylabel('bath temperature [K]') plt.xlabel('step*replica') -replica=range(len(Tremd)) +replica=range(int(sys.argv[2])) +colors = cm.rainbow(np.linspace(0, 1, len(replica))) for i,c in zip(replica,colors): yt=x[r==i] xt=(s+r*max(s))[r==i] -- 1.7.9.5