From 06f00e0393a75968ec56c3e95dc1beb1fbe68c11 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 6 Feb 2012 11:01:19 +0100
Subject: [PATCH] Added FMT to DUMPDERIVATIVES
I had a problem with regtest rt6, probably due to numerical errors
on numerical derivatives. I added the possibility of specifying the format
in DUMPDERIVATIVES so that we can print just a few digits in the regtests.
As a default, I leave the "accurate" choice %15.10f.
---
regtest/rt6/DERIVATIVES.reference | 210 +++++++++++++++---------------
regtest/rt6/plumed.dat | 1 +
src/GenericDumpDerivatives.cpp | 7 +-
3 files changed, 112 insertions(+), 106 deletions(-)
diff --git a/regtest/rt6/DERIVATIVES.reference b/regtest/rt6/DERIVATIVES.reference
index fd74a2a89..378470c3c 100644
--- a/regtest/rt6/DERIVATIVES.reference
+++ b/regtest/rt6/DERIVATIVES.reference
@@ -1,106 +1,106 @@
#! FIELDS time parameter ang1 ang1n
- 0.000000 0 0.0704981645 0.0704980753
- 0.000000 1 -0.6024278520 -0.6024267897
- 0.000000 2 0.0227624896 0.0227624588
- 0.000000 3 -0.0704981645 -0.0704979897
- 0.000000 4 0.6024278520 0.6024269052
- 0.000000 5 -0.0227624896 -0.0227625258
- 0.000000 6 0.0464809710 0.0464811660
- 0.000000 7 -0.3656386969 -0.3656380624
- 0.000000 8 -0.1212810755 -0.1212808602
- 0.000000 9 -0.0464809710 -0.0464808457
- 0.000000 10 0.3656386969 0.3656381220
- 0.000000 11 0.1212810755 0.1212815233
- 0.000000 12 -0.0049637630 -0.0049639327
- 0.000000 13 0.0415172332 0.0415190896
- 0.000000 14 0.0022827520 0.0022818019
- 0.000000 15 0.0415172332 0.0415172500
- 0.000000 16 -0.3292789557 -0.3292791969
- 0.000000 17 -0.0967236219 -0.0967258182
- 0.000000 18 0.0022827520 0.0022830971
- 0.000000 19 -0.0967236219 -0.0967285212
- 0.000000 20 0.3342427186 0.3342424914
- 0.050000 0 0.1134333365 0.1134331338
- 0.050000 1 -0.5946919406 -0.5946909711
- 0.050000 2 0.0406227937 0.0406229123
- 0.050000 3 -0.1134333365 -0.1134337224
- 0.050000 4 0.5946919406 0.5946909562
- 0.050000 5 -0.0406227937 -0.0406227298
- 0.050000 6 0.0783209377 0.0783207901
- 0.050000 7 -0.3688001068 -0.3687995002
- 0.050000 8 -0.1205709648 -0.1205707453
- 0.050000 9 -0.0783209377 -0.0783211738
- 0.050000 10 0.3688001068 0.3688012362
- 0.050000 11 0.1205709648 0.1205707639
- 0.050000 12 -0.0138143848 -0.0138141930
- 0.050000 13 0.0715684776 0.0715657802
- 0.050000 14 -0.0019058856 -0.0019070766
- 0.050000 15 0.0715684776 0.0715721998
- 0.050000 16 -0.3425522887 -0.3425522598
- 0.050000 17 -0.0904532610 -0.0904526087
- 0.050000 18 -0.0019058856 -0.0019020647
- 0.050000 19 -0.0904532610 -0.0904487419
- 0.050000 20 0.3563666734 0.3563666780
- 0.100000 0 0.1587798362 0.1587803774
- 0.100000 1 -0.5854346352 -0.5854364820
- 0.100000 2 0.0556431713 0.0556433871
- 0.100000 3 -0.1587798362 -0.1587795541
- 0.100000 4 0.5854346352 0.5854336843
- 0.100000 5 -0.0556431713 -0.0556430630
- 0.100000 6 0.1113158904 0.1113157272
- 0.100000 7 -0.3644705197 -0.3644698970
- 0.100000 8 -0.1129775544 -0.1129773334
- 0.100000 9 -0.1113158904 -0.1113161854
- 0.100000 10 0.3644705197 0.3644698970
- 0.100000 11 0.1129775544 0.1129774190
- 0.100000 12 -0.0272132776 -0.0272132843
- 0.100000 13 0.1001222092 0.1001312141
- 0.100000 14 -0.0088242481 -0.0088238495
- 0.100000 15 0.1001222092 0.1001240436
- 0.100000 16 -0.3349839467 -0.3349840958
- 0.100000 17 -0.0779268069 -0.0779262560
- 0.100000 18 -0.0088242481 -0.0088245628
- 0.100000 19 -0.0779268069 -0.0779259556
- 0.100000 20 0.3621972244 0.3621970422
- 0.150000 0 0.1979503576 0.1979510188
- 0.150000 1 -0.5748858667 -0.5748848990
- 0.150000 2 0.0692392407 0.0692394525
- 0.150000 3 -0.1979503576 -0.1979500353
- 0.150000 4 0.5748858667 0.5748849027
- 0.150000 5 -0.0692392407 -0.0692391247
- 0.150000 6 0.1379329494 0.1379327327
- 0.150000 7 -0.3547090407 -0.3547084481
- 0.150000 8 -0.0998337781 -0.0998336114
- 0.150000 9 -0.1379329494 -0.1379333921
- 0.150000 10 0.3547090407 0.3547101654
- 0.150000 11 0.0998337781 0.0998340808
- 0.150000 12 -0.0407942582 -0.0407942665
- 0.150000 13 0.1194723076 0.1194648862
- 0.150000 14 -0.0174903373 -0.0174930073
- 0.150000 15 0.1194723076 0.1194753229
- 0.150000 16 -0.3150241241 -0.3150240545
- 0.150000 17 -0.0613313856 -0.0613346318
- 0.150000 18 -0.0174903373 -0.0174916557
- 0.150000 19 -0.0613313856 -0.0613277053
- 0.150000 20 0.3558183824 0.3558185463
- 0.200000 0 0.1941465028 0.1941471100
- 0.200000 1 -0.5695377309 -0.5695395283
- 0.200000 2 0.0833716702 0.0833715051
- 0.200000 3 -0.1941465028 -0.1941461936
- 0.200000 4 0.5695377309 0.5695367940
- 0.200000 5 -0.0833716702 -0.0833715685
- 0.200000 6 0.1368796946 0.1368801259
- 0.200000 7 -0.3543986865 -0.3543981276
- 0.200000 8 -0.0901263456 -0.0901262276
- 0.200000 9 -0.1368796946 -0.1368794739
- 0.200000 10 0.3543986865 0.3543997779
- 0.200000 11 0.0901263456 0.0901261643
- 0.200000 12 -0.0397989898 -0.0397989534
- 0.200000 13 0.1190371686 0.1190422385
- 0.200000 14 -0.0243079527 -0.0243094493
- 0.200000 15 0.1190371686 0.1190330595
- 0.200000 16 -0.3186200210 -0.3186200136
- 0.200000 17 -0.0454731155 -0.0454743818
- 0.200000 18 -0.0243079527 -0.0243117205
- 0.200000 19 -0.0454731155 -0.0454620117
- 0.200000 20 0.3584190108 0.3584191735
+ 0.000000 0 0.07050 0.07050
+ 0.000000 1 -0.60243 -0.60243
+ 0.000000 2 0.02276 0.02276
+ 0.000000 3 -0.07050 -0.07050
+ 0.000000 4 0.60243 0.60243
+ 0.000000 5 -0.02276 -0.02276
+ 0.000000 6 0.04648 0.04648
+ 0.000000 7 -0.36564 -0.36564
+ 0.000000 8 -0.12128 -0.12128
+ 0.000000 9 -0.04648 -0.04648
+ 0.000000 10 0.36564 0.36564
+ 0.000000 11 0.12128 0.12128
+ 0.000000 12 -0.00496 -0.00496
+ 0.000000 13 0.04152 0.04152
+ 0.000000 14 0.00228 0.00228
+ 0.000000 15 0.04152 0.04152
+ 0.000000 16 -0.32928 -0.32928
+ 0.000000 17 -0.09672 -0.09673
+ 0.000000 18 0.00228 0.00228
+ 0.000000 19 -0.09672 -0.09673
+ 0.000000 20 0.33424 0.33424
+ 0.050000 0 0.11343 0.11343
+ 0.050000 1 -0.59469 -0.59469
+ 0.050000 2 0.04062 0.04062
+ 0.050000 3 -0.11343 -0.11343
+ 0.050000 4 0.59469 0.59469
+ 0.050000 5 -0.04062 -0.04062
+ 0.050000 6 0.07832 0.07832
+ 0.050000 7 -0.36880 -0.36880
+ 0.050000 8 -0.12057 -0.12057
+ 0.050000 9 -0.07832 -0.07832
+ 0.050000 10 0.36880 0.36880
+ 0.050000 11 0.12057 0.12057
+ 0.050000 12 -0.01381 -0.01381
+ 0.050000 13 0.07157 0.07157
+ 0.050000 14 -0.00191 -0.00191
+ 0.050000 15 0.07157 0.07157
+ 0.050000 16 -0.34255 -0.34255
+ 0.050000 17 -0.09045 -0.09045
+ 0.050000 18 -0.00191 -0.00190
+ 0.050000 19 -0.09045 -0.09045
+ 0.050000 20 0.35637 0.35637
+ 0.100000 0 0.15878 0.15878
+ 0.100000 1 -0.58543 -0.58544
+ 0.100000 2 0.05564 0.05564
+ 0.100000 3 -0.15878 -0.15878
+ 0.100000 4 0.58543 0.58543
+ 0.100000 5 -0.05564 -0.05564
+ 0.100000 6 0.11132 0.11132
+ 0.100000 7 -0.36447 -0.36447
+ 0.100000 8 -0.11298 -0.11298
+ 0.100000 9 -0.11132 -0.11132
+ 0.100000 10 0.36447 0.36447
+ 0.100000 11 0.11298 0.11298
+ 0.100000 12 -0.02721 -0.02721
+ 0.100000 13 0.10012 0.10013
+ 0.100000 14 -0.00882 -0.00882
+ 0.100000 15 0.10012 0.10012
+ 0.100000 16 -0.33498 -0.33498
+ 0.100000 17 -0.07793 -0.07793
+ 0.100000 18 -0.00882 -0.00882
+ 0.100000 19 -0.07793 -0.07793
+ 0.100000 20 0.36220 0.36220
+ 0.150000 0 0.19795 0.19795
+ 0.150000 1 -0.57489 -0.57488
+ 0.150000 2 0.06924 0.06924
+ 0.150000 3 -0.19795 -0.19795
+ 0.150000 4 0.57489 0.57488
+ 0.150000 5 -0.06924 -0.06924
+ 0.150000 6 0.13793 0.13793
+ 0.150000 7 -0.35471 -0.35471
+ 0.150000 8 -0.09983 -0.09983
+ 0.150000 9 -0.13793 -0.13793
+ 0.150000 10 0.35471 0.35471
+ 0.150000 11 0.09983 0.09983
+ 0.150000 12 -0.04079 -0.04079
+ 0.150000 13 0.11947 0.11946
+ 0.150000 14 -0.01749 -0.01749
+ 0.150000 15 0.11947 0.11948
+ 0.150000 16 -0.31502 -0.31502
+ 0.150000 17 -0.06133 -0.06133
+ 0.150000 18 -0.01749 -0.01749
+ 0.150000 19 -0.06133 -0.06133
+ 0.150000 20 0.35582 0.35582
+ 0.200000 0 0.19415 0.19415
+ 0.200000 1 -0.56954 -0.56954
+ 0.200000 2 0.08337 0.08337
+ 0.200000 3 -0.19415 -0.19415
+ 0.200000 4 0.56954 0.56954
+ 0.200000 5 -0.08337 -0.08337
+ 0.200000 6 0.13688 0.13688
+ 0.200000 7 -0.35440 -0.35440
+ 0.200000 8 -0.09013 -0.09013
+ 0.200000 9 -0.13688 -0.13688
+ 0.200000 10 0.35440 0.35440
+ 0.200000 11 0.09013 0.09013
+ 0.200000 12 -0.03980 -0.03980
+ 0.200000 13 0.11904 0.11904
+ 0.200000 14 -0.02431 -0.02431
+ 0.200000 15 0.11904 0.11903
+ 0.200000 16 -0.31862 -0.31862
+ 0.200000 17 -0.04547 -0.04547
+ 0.200000 18 -0.02431 -0.02431
+ 0.200000 19 -0.04547 -0.04546
+ 0.200000 20 0.35842 0.35842
diff --git a/regtest/rt6/plumed.dat b/regtest/rt6/plumed.dat
index a62138d0e..3047d9ff4 100644
--- a/regtest/rt6/plumed.dat
+++ b/regtest/rt6/plumed.dat
@@ -5,6 +5,7 @@ DUMPDERIVATIVES ...
STRIDE=10
ARG=ang1,ang1n
FILE=DERIVATIVES
+ FMT=%8.5f
... DUMPDERIVATIVES
ENDPLUMED
diff --git a/src/GenericDumpDerivatives.cpp b/src/GenericDumpDerivatives.cpp
index 334047e3e..39b6d1445 100644
--- a/src/GenericDumpDerivatives.cpp
+++ b/src/GenericDumpDerivatives.cpp
@@ -44,6 +44,7 @@ public ActionPilot,
public ActionWithArguments
{
string file;
+ string fmt;
FILE* fp;
public:
void calculate(){};
@@ -59,13 +60,17 @@ GenericDumpDerivatives::GenericDumpDerivatives(const ActionOptions&ao):
Action(ao),
ActionPilot(ao),
ActionWithArguments(ao),
+fmt("%15.10f"),
fp(NULL)
{
parse("FILE",file);
assert(file.length()>0);
+ parse("FMT",fmt);
+ fmt=" "+fmt;
if(comm.Get_rank()==0){
fp=fopen(file.c_str(),"wa");
log.printf(" on file %s\n",file.c_str());
+ log.printf(" with format %s\n",fmt.c_str());
fprintf(fp,"%s","#! FIELDS time parameter");
const std::vector<Value*>& arguments(getArguments());
assert(arguments.size()>0);
@@ -91,7 +96,7 @@ void GenericDumpDerivatives::update(){
fprintf(fp," %f",getTime());
fprintf(fp," %u",ipar);
for(unsigned i=0;i<getNumberOfArguments();i++){
- fprintf(fp," %15.10f",arguments[i]->getDerivatives()[ipar]);
+ fprintf(fp,fmt.c_str(),arguments[i]->getDerivatives()[ipar]);
};
fprintf(fp,"\n");
}
--
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