From 0f7a62a0780d40e0fc9111178061237bbd3adcd7 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sat, 8 Dec 2018 16:10:26 +0100
Subject: [PATCH] isdb: improve jcoupling in preparation of more changes and
improved regtests
---
.../rt-jcouplings-mi/atom_forces.reference | 40 +-
.../isdb/rt-jcouplings-mi/force.new.reference | 1622 ++++++++---------
regtest/isdb/rt-jcouplings-mi/plumed.dat | 21 +-
regtest/isdb/rt-jcouplings/COLVAR.reference | 4 +-
.../isdb/rt-jcouplings/deriv-jhahn.reference | 14 +-
.../isdb/rt-jcouplings/deriv-jhan.reference | 4 +-
src/isdb/Jcoupling.cpp | 129 +-
src/isdb/RDC.cpp | 4 +-
8 files changed, 927 insertions(+), 911 deletions(-)
diff --git a/regtest/isdb/rt-jcouplings-mi/atom_forces.reference b/regtest/isdb/rt-jcouplings-mi/atom_forces.reference
index e7a87ebad..4a56ac2e2 100644
--- a/regtest/isdb/rt-jcouplings-mi/atom_forces.reference
+++ b/regtest/isdb/rt-jcouplings-mi/atom_forces.reference
@@ -17204,17 +17204,17 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 2.808556 -0.306074 -0.378837
X 0.000000 0.000000 0.000000
-X -2.946030 1.515894 -0.885711
+X -2.946027 1.515879 -0.885701
X 0.000000 0.000000 0.000000
-X 0.466537 -0.921439 1.283857
+X 0.466534 -0.921425 1.283846
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
-X -0.058715 -1.970145 0.616821
+X -0.058715 -1.970128 0.616816
X 0.000000 0.000000 0.000000
-X 0.749710 2.501356 0.287147
+X 0.749710 2.501340 0.287153
X 0.000000 0.000000 0.000000
X -1.410869 -1.434174 -2.036672
X 0.000000 0.000000 0.000000
@@ -17258,17 +17258,17 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -0.009843 -0.069924 -0.560205
X 0.000000 0.000000 0.000000
-X -0.170277 0.125550 0.467969
+X -0.170276 0.125549 0.467969
X 0.000000 0.000000 0.000000
-X 0.195301 -0.085872 -0.007724
+X 0.195300 -0.085871 -0.007724
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
-X -0.221411 0.067933 0.022588
+X -0.221410 0.067932 0.022588
X 0.000000 0.000000 0.000000
-X 0.195174 0.176666 -0.104716
+X 0.195173 0.176666 -0.104716
X 0.000000 0.000000 0.000000
X -0.078624 -0.228616 0.026783
X 0.000000 0.000000 0.000000
@@ -42949,7 +42949,7 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
8588
-0.125660 -0.067167 -0.058492
+0.125661 -0.067168 -0.058493
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
@@ -42974,17 +42974,17 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 3.039419 -1.440133 -0.931098
X 0.000000 0.000000 0.000000
-X -3.105180 0.958201 1.732607
+X -3.105168 0.958185 1.732625
X 0.000000 0.000000 0.000000
-X -0.415054 0.256214 -0.470295
+X -0.415073 0.256225 -0.470317
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
-X 0.206900 0.698626 -0.250754
+X 0.206912 0.698657 -0.250763
X 0.000000 0.000000 0.000000
-X 1.493771 0.452346 0.533742
+X 1.493766 0.452319 0.533754
X 0.000000 0.000000 0.000000
X -3.094879 -2.092303 -0.565189
X 0.000000 0.000000 0.000000
@@ -43028,28 +43028,28 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -0.023908 0.029888 0.130886
X 0.000000 0.000000 0.000000
-X -0.051278 0.026511 -0.128380
+X -0.051278 0.026512 -0.128380
X 0.000000 0.000000 0.000000
-X 0.161944 -0.098068 0.020263
+X 0.161945 -0.098069 0.020264
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
-X -0.186760 0.081645 -0.010563
+X -0.186760 0.081646 -0.010564
X 0.000000 0.000000 0.000000
-X 0.053826 -0.283870 0.056831
+X 0.053828 -0.283864 0.056829
X 0.000000 0.000000 0.000000
-X 0.067990 0.237595 -0.008191
+X 0.067988 0.237589 -0.008190
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
-X 0.030361 0.223078 -0.217273
+X 0.030360 0.223073 -0.217268
X 0.000000 0.000000 0.000000
-X -0.037064 -0.221801 0.172976
+X -0.037063 -0.221795 0.172972
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
diff --git a/regtest/isdb/rt-jcouplings-mi/force.new.reference b/regtest/isdb/rt-jcouplings-mi/force.new.reference
index 93aba3e5e..729fdc1ff 100644
--- a/regtest/isdb/rt-jcouplings-mi/force.new.reference
+++ b/regtest/isdb/rt-jcouplings-mi/force.new.reference
@@ -1,811 +1,811 @@
-#! FIELDS time parameter jmi.score
- 0.000000 0 0.6820703658
- 0.000000 1 -0.3742476471
- 0.000000 2 0.3664269379
- 0.000000 3 -0.6820703658
- 0.000000 4 0.3742476471
- 0.000000 5 -0.3664269379
- 0.000000 6 0.1626454585
- 0.000000 7 -0.0171084536
- 0.000000 8 0.0019948428
- 0.000000 9 -0.1626454585
- 0.000000 10 0.0171084536
- 0.000000 11 -0.0019948428
- 0.000000 12 -0.8946834829
- 0.000000 13 0.3275962736
- 0.000000 14 -0.2873427943
- 0.000000 15 0.8946834829
- 0.000000 16 -0.3275962736
- 0.000000 17 0.2873427943
- 0.000000 18 0.0348306656
- 0.000000 19 -0.4258898484
- 0.000000 20 0.4797991844
- 0.000000 21 -0.0348306656
- 0.000000 22 0.4258898484
- 0.000000 23 -0.4797991844
- 0.000000 24 -0.0804037550
- 0.000000 25 -0.1322599211
- 0.000000 26 -0.0489005052
- 0.000000 27 0.0804037550
- 0.000000 28 0.1322599211
- 0.000000 29 0.0489005052
- 0.000000 30 0.1511119049
- 0.000000 31 0.6628210212
- 0.000000 32 -0.3012820093
- 0.000000 33 -0.1511119049
- 0.000000 34 -0.6628210212
- 0.000000 35 0.3012820093
- 0.000000 36 -0.0066746169
- 0.000000 37 -0.0133149967
- 0.000000 38 -0.0100141966
- 0.000000 39 0.0066746169
- 0.000000 40 0.0133149967
- 0.000000 41 0.0100141966
- 0.000000 42 0.0035540739
- 0.000000 43 0.0100259690
- 0.000000 44 0.0105396693
- 0.000000 45 -0.0035540739
- 0.000000 46 -0.0100259690
- 0.000000 47 -0.0105396693
- 0.000000 48 -0.0018723973
- 0.000000 49 -0.0111836479
- 0.000000 50 -0.0160197364
- 0.000000 51 0.0018723973
- 0.000000 52 0.0111836479
- 0.000000 53 0.0160197364
- 0.000000 54 -0.4070902704
- 0.000000 55 -0.1327843846
- 0.000000 56 0.3479552825
- 0.000000 57 0.4070902704
- 0.000000 58 0.1327843846
- 0.000000 59 -0.3479552825
- 0.000000 60 0.3303165610
- 0.000000 61 0.1174325909
- 0.000000 62 -0.2861437413
- 0.000000 63 -0.3303165610
- 0.000000 64 -0.1174325909
- 0.000000 65 0.2861437413
- 0.000000 66 -0.4577807035
- 0.000000 67 -0.1725190155
- 0.000000 68 0.4004038425
- 0.000000 69 0.4577807035
- 0.000000 70 0.1725190155
- 0.000000 71 -0.4004038425
- 0.000000 72 0.2231754130
- 0.000000 73 -0.1231312690
- 0.000000 74 -0.0808048613
- 0.000000 75 -0.2231754130
- 0.000000 76 0.1231312690
- 0.000000 77 0.0808048613
- 0.000000 78 -0.0478229117
- 0.000000 79 0.0004511092
- 0.000000 80 -0.0616653770
- 0.000000 81 0.0478229117
- 0.000000 82 -0.0004511092
- 0.000000 83 0.0616653770
- 0.000000 84 -0.0571025559
- 0.000000 85 0.1126129729
- 0.000000 86 0.2676858327
- 0.000000 87 0.0571025559
- 0.000000 88 -0.1126129729
- 0.000000 89 -0.2676858327
- 0.000000 90 0.0109574235
- 0.000000 91 -0.0085176226
- 0.000000 92 0.0005354966
- 0.000000 93 -0.0109574235
- 0.000000 94 0.0085176226
- 0.000000 95 -0.0005354966
- 0.000000 96 -0.0100957333
- 0.000000 97 0.0066336621
- 0.000000 98 0.0001278000
- 0.000000 99 0.0100957333
- 0.000000 100 -0.0066336621
- 0.000000 101 -0.0001278000
- 0.000000 102 0.0138778133
- 0.000000 103 -0.0080594161
- 0.000000 104 -0.0007176739
- 0.000000 105 -0.0138778133
- 0.000000 106 0.0080594161
- 0.000000 107 0.0007176739
- 0.000000 108 -0.0054390344
- 0.000000 109 -0.0137594678
- 0.000000 110 0.0069331696
- 0.000000 111 0.0054390344
- 0.000000 112 0.0137594678
- 0.000000 113 -0.0069331696
- 0.000000 114 -0.0000341577
- 0.000000 115 0.0004847798
- 0.000000 116 0.0043682805
- 0.000000 117 0.0000341577
- 0.000000 118 -0.0004847798
- 0.000000 119 -0.0043682805
- 0.000000 120 0.0037507495
- 0.000000 121 0.0078903390
- 0.000000 122 -0.0168815438
- 0.000000 123 -0.0037507495
- 0.000000 124 -0.0078903390
- 0.000000 125 0.0168815438
- 0.000000 126 0.0149813736
- 0.000000 127 -0.0134866686
- 0.000000 128 0.0076582448
- 0.000000 129 -0.0134866686
- 0.000000 130 -0.0117338189
- 0.000000 131 0.0491224519
- 0.000000 132 0.0076582448
- 0.000000 133 0.0491224519
- 0.000000 134 -0.0032475547
- 0.004000 0 -0.5973785526
- 0.004000 1 0.2220393543
- 0.004000 2 -0.5361146055
- 0.004000 3 0.5973785526
- 0.004000 4 -0.2220393543
- 0.004000 5 0.5361146055
- 0.004000 6 -0.1307139463
- 0.004000 7 -0.1637913527
- 0.004000 8 0.1308354688
- 0.004000 9 0.1307139463
- 0.004000 10 0.1637913527
- 0.004000 11 -0.1308354688
- 0.004000 12 0.8905641067
- 0.004000 13 0.2071388512
- 0.004000 14 0.1704465707
- 0.004000 15 -0.8905641067
- 0.004000 16 -0.2071388512
- 0.004000 17 -0.1704465707
- 0.004000 18 0.0833667850
- 0.004000 19 -0.1436553308
- 0.004000 20 0.1554186913
- 0.004000 21 -0.0833667850
- 0.004000 22 0.1436553308
- 0.004000 23 -0.1554186913
- 0.004000 24 -0.0301877395
- 0.004000 25 -0.0166136234
- 0.004000 26 -0.0401295037
- 0.004000 27 0.0301877395
- 0.004000 28 0.0166136234
- 0.004000 29 0.0401295037
- 0.004000 30 -0.0154452487
- 0.004000 31 0.2278914720
- 0.004000 32 -0.0761534068
- 0.004000 33 0.0154452487
- 0.004000 34 -0.2278914720
- 0.004000 35 0.0761534068
- 0.004000 36 0.2667798249
- 0.004000 37 0.3003562862
- 0.004000 38 0.2313722377
- 0.004000 39 -0.2667798249
- 0.004000 40 -0.3003562862
- 0.004000 41 -0.2313722377
- 0.004000 42 -0.1436563197
- 0.004000 43 -0.2077119955
- 0.004000 44 -0.2689019258
- 0.004000 45 0.1436563197
- 0.004000 46 0.2077119955
- 0.004000 47 0.2689019258
- 0.004000 48 0.1151684228
- 0.004000 49 0.2423797536
- 0.004000 50 0.4536886353
- 0.004000 51 -0.1151684228
- 0.004000 52 -0.2423797536
- 0.004000 53 -0.4536886353
- 0.004000 54 -0.2976776152
- 0.004000 55 -0.1563093267
- 0.004000 56 0.2576073887
- 0.004000 57 0.2976776152
- 0.004000 58 0.1563093267
- 0.004000 59 -0.2576073887
- 0.004000 60 0.2680969934
- 0.004000 61 0.1232540131
- 0.004000 62 -0.2305109406
- 0.004000 63 -0.2680969934
- 0.004000 64 -0.1232540131
- 0.004000 65 0.2305109406
- 0.004000 66 -0.3452026014
- 0.004000 67 -0.1407876259
- 0.004000 68 0.2952755083
- 0.004000 69 0.3452026014
- 0.004000 70 0.1407876259
- 0.004000 71 -0.2952755083
- 0.004000 72 0.1753624484
- 0.004000 73 -0.1550321043
- 0.004000 74 -0.1289674949
- 0.004000 75 -0.1753624484
- 0.004000 76 0.1550321043
- 0.004000 77 0.1289674949
- 0.004000 78 -0.0620090413
- 0.004000 79 0.0214415678
- 0.004000 80 -0.0716981239
- 0.004000 81 0.0620090413
- 0.004000 82 -0.0214415678
- 0.004000 83 0.0716981239
- 0.004000 84 0.0087929757
- 0.004000 85 0.0773782082
- 0.004000 86 0.2927807287
- 0.004000 87 -0.0087929757
- 0.004000 88 -0.0773782082
- 0.004000 89 -0.2927807287
- 0.004000 90 0.0201527299
- 0.004000 91 -0.0151711214
- 0.004000 92 0.0060305239
- 0.004000 93 -0.0201527299
- 0.004000 94 0.0151711214
- 0.004000 95 -0.0060305239
- 0.004000 96 -0.0179733486
- 0.004000 97 0.0111607511
- 0.004000 98 -0.0039483646
- 0.004000 99 0.0179733486
- 0.004000 100 -0.0111607511
- 0.004000 101 0.0039483646
- 0.004000 102 0.0259620642
- 0.004000 103 -0.0139183757
- 0.004000 104 0.0043738873
- 0.004000 105 -0.0259620642
- 0.004000 106 0.0139183757
- 0.004000 107 -0.0043738873
- 0.004000 108 -0.0308287893
- 0.004000 109 -0.0587153046
- 0.004000 110 0.0239107429
- 0.004000 111 0.0308287893
- 0.004000 112 0.0587153046
- 0.004000 113 -0.0239107429
- 0.004000 114 0.0035042116
- 0.004000 115 0.0069850246
- 0.004000 116 0.0193634834
- 0.004000 117 -0.0035042116
- 0.004000 118 -0.0069850246
- 0.004000 119 -0.0193634834
- 0.004000 120 0.0176603126
- 0.004000 121 0.0328288304
- 0.004000 122 -0.0709387347
- 0.004000 123 -0.0176603126
- 0.004000 124 -0.0328288304
- 0.004000 125 0.0709387347
- 0.004000 126 -0.0675808267
- 0.004000 127 0.0321169368
- 0.004000 128 -0.0369664260
- 0.004000 129 0.0321169368
- 0.004000 130 0.0341111408
- 0.004000 131 0.0220788983
- 0.004000 132 -0.0369664260
- 0.004000 133 0.0220788983
- 0.004000 134 0.0334696860
- 0.008000 0 1.1159906177
- 0.008000 1 -0.2772003855
- 0.008000 2 -0.0231164829
- 0.008000 3 -1.1159906177
- 0.008000 4 0.2772003855
- 0.008000 5 0.0231164829
- 0.008000 6 0.1147540865
- 0.008000 7 0.0249424239
- 0.008000 8 -0.0461477614
- 0.008000 9 -0.1147540865
- 0.008000 10 -0.0249424239
- 0.008000 11 0.0461477614
- 0.008000 12 -1.2895240506
- 0.008000 13 0.1779796695
- 0.008000 14 0.1432705514
- 0.008000 15 1.2895240506
- 0.008000 16 -0.1779796695
- 0.008000 17 -0.1432705514
- 0.008000 18 0.1834909320
- 0.008000 19 -0.5799672320
- 0.008000 20 0.5861262559
- 0.008000 21 -0.1834909320
- 0.008000 22 0.5799672320
- 0.008000 23 -0.5861262559
- 0.008000 24 -0.0497774248
- 0.008000 25 -0.1192478841
- 0.008000 26 -0.0558023390
- 0.008000 27 0.0497774248
- 0.008000 28 0.1192478841
- 0.008000 29 0.0558023390
- 0.008000 30 -0.0204197341
- 0.008000 31 0.8658243742
- 0.008000 32 -0.3642130069
- 0.008000 33 0.0204197341
- 0.008000 34 -0.8658243742
- 0.008000 35 0.3642130069
- 0.008000 36 -0.3952745708
- 0.008000 37 -0.3848534870
- 0.008000 38 -0.5077863422
- 0.008000 39 0.3952745708
- 0.008000 40 0.3848534870
- 0.008000 41 0.5077863422
- 0.008000 42 0.3101598756
- 0.008000 43 0.3322335307
- 0.008000 44 0.5105494846
- 0.008000 45 -0.3101598756
- 0.008000 46 -0.3322335307
- 0.008000 47 -0.5105494846
- 0.008000 48 -0.3221541568
- 0.008000 49 -0.3831049716
- 0.008000 50 -0.6712029853
- 0.008000 51 0.3221541568
- 0.008000 52 0.3831049716
- 0.008000 53 0.6712029853
- 0.008000 54 -0.4532738619
- 0.008000 55 -0.0869408755
- 0.008000 56 0.3966910345
- 0.008000 57 0.4532738619
- 0.008000 58 0.0869408755
- 0.008000 59 -0.3966910345
- 0.008000 60 0.3947842046
- 0.008000 61 0.0913159305
- 0.008000 62 -0.3480790858
- 0.008000 63 -0.3947842046
- 0.008000 64 -0.0913159305
- 0.008000 65 0.3480790858
- 0.008000 66 -0.4642567403
- 0.008000 67 -0.1295006950
- 0.008000 68 0.4129864861
- 0.008000 69 0.4642567403
- 0.008000 70 0.1295006950
- 0.008000 71 -0.4129864861
- 0.008000 72 0.1659162069
- 0.008000 73 -0.0493246954
- 0.008000 74 -0.1222387572
- 0.008000 75 -0.1659162069
- 0.008000 76 0.0493246954
- 0.008000 77 0.1222387572
- 0.008000 78 -0.0400576850
- 0.008000 79 0.0021662495
- 0.008000 80 -0.0463744759
- 0.008000 81 0.0400576850
- 0.008000 82 -0.0021662495
- 0.008000 83 0.0463744759
- 0.008000 84 -0.0351364101
- 0.008000 85 0.0371282867
- 0.008000 86 0.2337282585
- 0.008000 87 0.0351364101
- 0.008000 88 -0.0371282867
- 0.008000 89 -0.2337282585
- 0.008000 90 0.0500019350
- 0.008000 91 -0.0256465774
- 0.008000 92 -0.0002562398
- 0.008000 93 -0.0500019350
- 0.008000 94 0.0256465774
- 0.008000 95 0.0002562398
- 0.008000 96 -0.0476484120
- 0.008000 97 0.0172893086
- 0.008000 98 0.0036057872
- 0.008000 99 0.0476484120
- 0.008000 100 -0.0172893086
- 0.008000 101 -0.0036057872
- 0.008000 102 0.0630568932
- 0.008000 103 -0.0166770065
- 0.008000 104 -0.0076882840
- 0.008000 105 -0.0630568932
- 0.008000 106 0.0166770065
- 0.008000 107 0.0076882840
- 0.008000 108 -0.0345299021
- 0.008000 109 -0.1050101307
- 0.008000 110 0.0446695045
- 0.008000 111 0.0345299021
- 0.008000 112 0.1050101307
- 0.008000 113 -0.0446695045
- 0.008000 114 0.0047821587
- 0.008000 115 0.0092980846
- 0.008000 116 0.0312780190
- 0.008000 117 -0.0047821587
- 0.008000 118 -0.0092980846
- 0.008000 119 -0.0312780190
- 0.008000 120 0.0114258558
- 0.008000 121 0.0501533847
- 0.008000 122 -0.1248206123
- 0.008000 123 -0.0114258558
- 0.008000 124 -0.0501533847
- 0.008000 125 0.1248206123
- 0.008000 126 0.0231244923
- 0.008000 127 0.0102961877
- 0.008000 128 -0.0142075701
- 0.008000 129 0.0102961877
- 0.008000 130 -0.0277255959
- 0.008000 131 0.0574614122
- 0.008000 132 -0.0142075701
- 0.008000 133 0.0574614122
- 0.008000 134 0.0046011035
- 0.012000 0 -0.0500687143
- 0.012000 1 0.0190071503
- 0.012000 2 -0.0162294756
- 0.012000 3 0.0500687143
- 0.012000 4 -0.0190071503
- 0.012000 5 0.0162294756
- 0.012000 6 0.0041500998
- 0.012000 7 -0.0072974902
- 0.012000 8 0.0056132988
- 0.012000 9 -0.0041500998
- 0.012000 10 0.0072974902
- 0.012000 11 -0.0056132988
- 0.012000 12 0.0579789850
- 0.012000 13 -0.0023778856
- 0.012000 14 0.0041498678
- 0.012000 15 -0.0579789850
- 0.012000 16 0.0023778856
- 0.012000 17 -0.0041498678
- 0.012000 18 -0.4398956188
- 0.012000 19 0.3945289245
- 0.012000 20 -0.5135362055
- 0.012000 21 0.4398956188
- 0.012000 22 -0.3945289245
- 0.012000 23 0.5135362055
- 0.012000 24 0.1394527438
- 0.012000 25 0.1637407540
- 0.012000 26 0.1243710807
- 0.012000 27 -0.1394527438
- 0.012000 28 -0.1637407540
- 0.012000 29 -0.1243710807
- 0.012000 30 0.0860293864
- 0.012000 31 -0.8289032448
- 0.012000 32 0.2004517494
- 0.012000 33 -0.0860293864
- 0.012000 34 0.8289032448
- 0.012000 35 -0.2004517494
- 0.012000 36 -0.4378373139
- 0.012000 37 -0.3413238031
- 0.012000 38 -0.2399689581
- 0.012000 39 0.4378373139
- 0.012000 40 0.3413238031
- 0.012000 41 0.2399689581
- 0.012000 42 0.3467273626
- 0.012000 43 0.2709488751
- 0.012000 44 0.2682048533
- 0.012000 45 -0.3467273626
- 0.012000 46 -0.2709488751
- 0.012000 47 -0.2682048533
- 0.012000 48 -0.4316897330
- 0.012000 49 -0.3380648177
- 0.012000 50 -0.4206117739
- 0.012000 51 0.4316897330
- 0.012000 52 0.3380648177
- 0.012000 53 0.4206117739
- 0.012000 54 0.0015668485
- 0.012000 55 0.0007508867
- 0.012000 56 -0.0013380878
- 0.012000 57 -0.0015668485
- 0.012000 58 -0.0007508867
- 0.012000 59 0.0013380878
- 0.012000 60 -0.0015750172
- 0.012000 61 -0.0004765985
- 0.012000 62 0.0013029828
- 0.012000 63 0.0015750172
- 0.012000 64 0.0004765985
- 0.012000 65 -0.0013029828
- 0.012000 66 0.0018309683
- 0.012000 67 0.0002443745
- 0.012000 68 -0.0014678850
- 0.012000 69 -0.0018309683
- 0.012000 70 -0.0002443745
- 0.012000 71 0.0014678850
- 0.012000 72 0.2247478814
- 0.012000 73 -0.1348630089
- 0.012000 74 -0.1114422772
- 0.012000 75 -0.2247478814
- 0.012000 76 0.1348630089
- 0.012000 77 0.1114422772
- 0.012000 78 -0.0643052242
- 0.012000 79 0.0400949732
- 0.012000 80 -0.0661156561
- 0.012000 81 0.0643052242
- 0.012000 82 -0.0400949732
- 0.012000 83 0.0661156561
- 0.012000 84 -0.0722212675
- 0.012000 85 0.0393248231
- 0.012000 86 0.2966194968
- 0.012000 87 0.0722212675
- 0.012000 88 -0.0393248231
- 0.012000 89 -0.2966194968
- 0.012000 90 -0.0068454762
- 0.012000 91 0.0063257050
- 0.012000 92 -0.0022708940
- 0.012000 93 0.0068454762
- 0.012000 94 -0.0063257050
- 0.012000 95 0.0022708940
- 0.012000 96 0.0071268504
- 0.012000 97 -0.0039001649
- 0.012000 98 0.0008677008
- 0.012000 99 -0.0071268504
- 0.012000 100 0.0039001649
- 0.012000 101 -0.0008677008
- 0.012000 102 -0.0106669239
- 0.012000 103 0.0039859736
- 0.012000 104 -0.0002669541
- 0.012000 105 0.0106669239
- 0.012000 106 -0.0039859736
- 0.012000 107 0.0002669541
- 0.012000 108 0.1086027375
- 0.012000 109 0.3182556893
- 0.012000 110 -0.1601429736
- 0.012000 111 -0.1086027375
- 0.012000 112 -0.3182556893
- 0.012000 113 0.1601429736
- 0.012000 114 -0.0040722313
- 0.012000 115 0.0153555746
- 0.012000 116 -0.0693650822
- 0.012000 117 0.0040722313
- 0.012000 118 -0.0153555746
- 0.012000 119 0.0693650822
- 0.012000 120 -0.0809479745
- 0.012000 121 -0.3006787345
- 0.012000 122 0.2946460267
- 0.012000 123 0.0809479745
- 0.012000 124 0.3006787345
- 0.012000 125 -0.2946460267
- 0.012000 126 -0.0277028348
- 0.012000 127 -0.0491318718
- 0.012000 128 -0.0562166268
- 0.012000 129 -0.0491318718
- 0.012000 130 0.0234844424
- 0.012000 131 -0.0621387030
- 0.012000 132 -0.0562166268
- 0.012000 133 -0.0621387030
- 0.012000 134 0.0042183924
- 0.016000 0 0.5044301146
- 0.016000 1 -0.1930593123
- 0.016000 2 -0.0301556242
- 0.016000 3 -0.5044301146
- 0.016000 4 0.1930593123
- 0.016000 5 0.0301556242
- 0.016000 6 0.0679118297
- 0.016000 7 0.0216521572
- 0.016000 8 -0.0367412650
- 0.016000 9 -0.0679118297
- 0.016000 10 -0.0216521572
- 0.016000 11 0.0367412650
- 0.016000 12 -0.5920995363
- 0.016000 13 0.0905066139
- 0.016000 14 0.1287588756
- 0.016000 15 0.5920995363
- 0.016000 16 -0.0905066139
- 0.016000 17 -0.1287588756
- 0.016000 18 -0.1537902486
- 0.016000 19 0.2855799661
- 0.016000 20 -0.2736349840
- 0.016000 21 0.1537902486
- 0.016000 22 -0.2855799661
- 0.016000 23 0.2736349840
- 0.016000 24 0.0813152173
- 0.016000 25 0.0719937186
- 0.016000 26 0.0644453959
- 0.016000 27 -0.0813152173
- 0.016000 28 -0.0719937186
- 0.016000 29 -0.0644453959
- 0.016000 30 -0.0526395974
- 0.016000 31 -0.4581349209
- 0.016000 32 0.1063573869
- 0.016000 33 0.0526395974
- 0.016000 34 0.4581349209
- 0.016000 35 -0.1063573869
- 0.016000 36 -0.6572314970
- 0.016000 37 -0.4208797038
- 0.016000 38 -0.5492811300
- 0.016000 39 0.6572314970
- 0.016000 40 0.4208797038
- 0.016000 41 0.5492811300
- 0.016000 42 0.5935095500
- 0.016000 43 0.3795811080
- 0.016000 44 0.5272800207
- 0.016000 45 -0.5935095500
- 0.016000 46 -0.3795811080
- 0.016000 47 -0.5272800207
- 0.016000 48 -0.6918371001
- 0.016000 49 -0.4418952284
- 0.016000 50 -0.6509349800
- 0.016000 51 0.6918371001
- 0.016000 52 0.4418952284
- 0.016000 53 0.6509349800
- 0.016000 54 -0.1061666472
- 0.016000 55 -0.0465107982
- 0.016000 56 0.1243081445
- 0.016000 57 0.1061666472
- 0.016000 58 0.0465107982
- 0.016000 59 -0.1243081445
- 0.016000 60 0.0727964480
- 0.016000 61 0.0589781441
- 0.016000 62 -0.0946118448
- 0.016000 63 -0.0727964480
- 0.016000 64 -0.0589781441
- 0.016000 65 0.0946118448
- 0.016000 66 -0.0858185144
- 0.016000 67 -0.1095438839
- 0.016000 68 0.1253878455
- 0.016000 69 0.0858185144
- 0.016000 70 0.1095438839
- 0.016000 71 -0.1253878455
- 0.016000 72 -0.0662519601
- 0.016000 73 0.0677117583
- 0.016000 74 0.0143369211
- 0.016000 75 0.0662519601
- 0.016000 76 -0.0677117583
- 0.016000 77 -0.0143369211
- 0.016000 78 0.0300960722
- 0.016000 79 -0.0172617720
- 0.016000 80 0.0359644264
- 0.016000 81 -0.0300960722
- 0.016000 82 0.0172617720
- 0.016000 83 -0.0359644264
- 0.016000 84 0.0035917390
- 0.016000 85 -0.0344074875
- 0.016000 86 -0.0975071271
- 0.016000 87 -0.0035917390
- 0.016000 88 0.0344074875
- 0.016000 89 0.0975071271
- 0.016000 90 -0.0441556323
- 0.016000 91 0.0394534387
- 0.016000 92 -0.0131885140
- 0.016000 93 0.0441556323
- 0.016000 94 -0.0394534387
- 0.016000 95 0.0131885140
- 0.016000 96 0.0420552428
- 0.016000 97 -0.0236072045
- 0.016000 98 0.0034784776
- 0.016000 99 -0.0420552428
- 0.016000 100 0.0236072045
- 0.016000 101 -0.0034784776
- 0.016000 102 -0.0612848760
- 0.016000 103 0.0169382342
- 0.016000 104 0.0062852652
- 0.016000 105 0.0612848760
- 0.016000 106 -0.0169382342
- 0.016000 107 -0.0062852652
- 0.016000 108 0.0967384072
- 0.016000 109 0.3993244681
- 0.016000 110 -0.1975562232
- 0.016000 111 -0.0967384072
- 0.016000 112 -0.3993244681
- 0.016000 113 0.1975562232
- 0.016000 114 -0.0091916731
- 0.016000 115 0.0205367433
- 0.016000 116 -0.0767440404
- 0.016000 117 0.0091916731
- 0.016000 118 -0.0205367433
- 0.016000 119 0.0767440404
- 0.016000 120 -0.0605506134
- 0.016000 121 -0.3874642365
- 0.016000 122 0.3482672279
- 0.016000 123 0.0605506134
- 0.016000 124 0.3874642365
- 0.016000 125 -0.3482672279
- 0.016000 126 0.0019437728
- 0.016000 127 -0.0303157388
- 0.016000 128 -0.0140163602
- 0.016000 129 -0.0303157388
- 0.016000 130 0.0179418560
- 0.016000 131 -0.0347225743
- 0.016000 132 -0.0140163602
- 0.016000 133 -0.0347225743
- 0.016000 134 -0.0198856288
- 0.020000 0 1.5971934881
- 0.020000 1 -0.3219410896
- 0.020000 2 -0.9060066946
- 0.020000 3 -1.5971934881
- 0.020000 4 0.3219410896
- 0.020000 5 0.9060066946
- 0.020000 6 -0.1702315354
- 0.020000 7 -0.0645903322
- 0.020000 8 0.1913463689
- 0.020000 9 0.1702315354
- 0.020000 10 0.0645903322
- 0.020000 11 -0.1913463689
- 0.020000 12 -1.6899412535
- 0.020000 13 0.6554760020
- 0.020000 14 0.6568951380
- 0.020000 15 1.6899412535
- 0.020000 16 -0.6554760020
- 0.020000 17 -0.6568951380
- 0.020000 18 -0.1373510380
- 0.020000 19 0.1763756067
- 0.020000 20 -0.2094081359
- 0.020000 21 0.1373510380
- 0.020000 22 -0.1763756067
- 0.020000 23 0.2094081359
- 0.020000 24 0.0701761052
- 0.020000 25 0.0482688483
- 0.020000 26 0.0257395733
- 0.020000 27 -0.0701761052
- 0.020000 28 -0.0482688483
- 0.020000 29 -0.0257395733
- 0.020000 30 -0.0332741222
- 0.020000 31 -0.3010440255
- 0.020000 32 0.1511163684
- 0.020000 33 0.0332741222
- 0.020000 34 0.3010440255
- 0.020000 35 -0.1511163684
- 0.020000 36 -0.7801596697
- 0.020000 37 -0.5272172630
- 0.020000 38 -0.1157545082
- 0.020000 39 0.7801596697
- 0.020000 40 0.5272172630
- 0.020000 41 0.1157545082
- 0.020000 42 0.7672800390
- 0.020000 43 0.5189341456
- 0.020000 44 0.1668398163
- 0.020000 45 -0.7672800390
- 0.020000 46 -0.5189341456
- 0.020000 47 -0.1668398163
- 0.020000 48 -0.8069336044
- 0.020000 49 -0.5462511534
- 0.020000 50 -0.2382132690
- 0.020000 51 0.8069336044
- 0.020000 52 0.5462511534
- 0.020000 53 0.2382132690
- 0.020000 54 -0.1787104445
- 0.020000 55 -0.0967540706
- 0.020000 56 0.1791176029
- 0.020000 57 0.1787104445
- 0.020000 58 0.0967540706
- 0.020000 59 -0.1791176029
- 0.020000 60 0.1586992817
- 0.020000 61 0.0656724657
- 0.020000 62 -0.1579463064
- 0.020000 63 -0.1586992817
- 0.020000 64 -0.0656724657
- 0.020000 65 0.1579463064
- 0.020000 66 -0.2101036654
- 0.020000 67 -0.0653215707
- 0.020000 68 0.2079165430
- 0.020000 69 0.2101036654
- 0.020000 70 0.0653215707
- 0.020000 71 -0.2079165430
- 0.020000 72 -0.0417410053
- 0.020000 73 0.0245463235
- 0.020000 74 0.0307051708
- 0.020000 75 0.0417410053
- 0.020000 76 -0.0245463235
- 0.020000 77 -0.0307051708
- 0.020000 78 0.0075558014
- 0.020000 79 -0.0025108641
- 0.020000 80 0.0082740223
- 0.020000 81 -0.0075558014
- 0.020000 82 0.0025108641
- 0.020000 83 -0.0082740223
- 0.020000 84 0.0195100411
- 0.020000 85 -0.0174548850
- 0.020000 86 -0.0571689274
- 0.020000 87 -0.0195100411
- 0.020000 88 0.0174548850
- 0.020000 89 0.0571689274
- 0.020000 90 0.0451488662
- 0.020000 91 -0.0307104954
- 0.020000 92 0.0070212576
- 0.020000 93 -0.0451488662
- 0.020000 94 0.0307104954
- 0.020000 95 -0.0070212576
- 0.020000 96 -0.0358232304
- 0.020000 97 0.0183237489
- 0.020000 98 -0.0031104524
- 0.020000 99 0.0358232304
- 0.020000 100 -0.0183237489
- 0.020000 101 0.0031104524
- 0.020000 102 0.0575566548
- 0.020000 103 -0.0224988969
- 0.020000 104 0.0021712770
- 0.020000 105 -0.0575566548
- 0.020000 106 0.0224988969
- 0.020000 107 -0.0021712770
- 0.020000 108 0.0306435794
- 0.020000 109 0.1194360142
- 0.020000 110 -0.0262440787
- 0.020000 111 -0.0306435794
- 0.020000 112 -0.1194360142
- 0.020000 113 0.0262440787
- 0.020000 114 -0.0033513903
- 0.020000 115 0.0006386294
- 0.020000 116 -0.0221487586
- 0.020000 117 0.0033513903
- 0.020000 118 -0.0006386294
- 0.020000 119 0.0221487586
- 0.020000 120 -0.0185317587
- 0.020000 121 -0.1109004588
- 0.020000 122 0.0864878831
- 0.020000 123 0.0185317587
- 0.020000 124 0.1109004588
- 0.020000 125 -0.0864878831
- 0.020000 126 -0.0628297824
- 0.020000 127 -0.0064655160
- 0.020000 128 0.0128804173
- 0.020000 129 -0.0064655160
- 0.020000 130 0.0335835882
- 0.020000 131 -0.0601975115
- 0.020000 132 0.0128804173
- 0.020000 133 -0.0601975115
- 0.020000 134 0.0292461942
+#! FIELDS time parameter jmi.score jminum.score
+ 0.000000 0 0.68207 0.68207
+ 0.000000 1 -0.37425 -0.37425
+ 0.000000 2 0.36643 0.36643
+ 0.000000 3 -0.68207 -0.68207
+ 0.000000 4 0.37425 0.37425
+ 0.000000 5 -0.36643 -0.36643
+ 0.000000 6 0.16265 0.16265
+ 0.000000 7 -0.01711 -0.01711
+ 0.000000 8 0.00199 0.00200
+ 0.000000 9 -0.16265 -0.16265
+ 0.000000 10 0.01711 0.01711
+ 0.000000 11 -0.00199 -0.00199
+ 0.000000 12 -0.89468 -0.89468
+ 0.000000 13 0.32760 0.32760
+ 0.000000 14 -0.28734 -0.28734
+ 0.000000 15 0.89468 0.89468
+ 0.000000 16 -0.32760 -0.32760
+ 0.000000 17 0.28734 0.28734
+ 0.000000 18 0.03483 0.03483
+ 0.000000 19 -0.42589 -0.42589
+ 0.000000 20 0.47980 0.47980
+ 0.000000 21 -0.03483 -0.03483
+ 0.000000 22 0.42589 0.42589
+ 0.000000 23 -0.47980 -0.47980
+ 0.000000 24 -0.08040 -0.08040
+ 0.000000 25 -0.13226 -0.13226
+ 0.000000 26 -0.04890 -0.04890
+ 0.000000 27 0.08040 0.08040
+ 0.000000 28 0.13226 0.13226
+ 0.000000 29 0.04890 0.04890
+ 0.000000 30 0.15111 0.15111
+ 0.000000 31 0.66282 0.66282
+ 0.000000 32 -0.30128 -0.30128
+ 0.000000 33 -0.15111 -0.15111
+ 0.000000 34 -0.66282 -0.66282
+ 0.000000 35 0.30128 0.30128
+ 0.000000 36 -0.00667 -0.00667
+ 0.000000 37 -0.01331 -0.01332
+ 0.000000 38 -0.01001 -0.01001
+ 0.000000 39 0.00667 0.00667
+ 0.000000 40 0.01331 0.01332
+ 0.000000 41 0.01001 0.01001
+ 0.000000 42 0.00355 0.00356
+ 0.000000 43 0.01003 0.01003
+ 0.000000 44 0.01054 0.01054
+ 0.000000 45 -0.00355 -0.00355
+ 0.000000 46 -0.01003 -0.01003
+ 0.000000 47 -0.01054 -0.01054
+ 0.000000 48 -0.00187 -0.00187
+ 0.000000 49 -0.01118 -0.01118
+ 0.000000 50 -0.01602 -0.01602
+ 0.000000 51 0.00187 0.00187
+ 0.000000 52 0.01118 0.01118
+ 0.000000 53 0.01602 0.01602
+ 0.000000 54 -0.40709 -0.40709
+ 0.000000 55 -0.13278 -0.13278
+ 0.000000 56 0.34796 0.34796
+ 0.000000 57 0.40709 0.40709
+ 0.000000 58 0.13278 0.13279
+ 0.000000 59 -0.34796 -0.34796
+ 0.000000 60 0.33032 0.33032
+ 0.000000 61 0.11743 0.11743
+ 0.000000 62 -0.28614 -0.28614
+ 0.000000 63 -0.33032 -0.33032
+ 0.000000 64 -0.11743 -0.11743
+ 0.000000 65 0.28614 0.28614
+ 0.000000 66 -0.45778 -0.45778
+ 0.000000 67 -0.17252 -0.17252
+ 0.000000 68 0.40040 0.40040
+ 0.000000 69 0.45778 0.45778
+ 0.000000 70 0.17252 0.17252
+ 0.000000 71 -0.40040 -0.40040
+ 0.000000 72 0.22318 0.22318
+ 0.000000 73 -0.12313 -0.12313
+ 0.000000 74 -0.08080 -0.08080
+ 0.000000 75 -0.22318 -0.22318
+ 0.000000 76 0.12313 0.12313
+ 0.000000 77 0.08080 0.08081
+ 0.000000 78 -0.04782 -0.04782
+ 0.000000 79 0.00045 0.00045
+ 0.000000 80 -0.06167 -0.06166
+ 0.000000 81 0.04782 0.04782
+ 0.000000 82 -0.00045 -0.00045
+ 0.000000 83 0.06167 0.06167
+ 0.000000 84 -0.05710 -0.05710
+ 0.000000 85 0.11261 0.11261
+ 0.000000 86 0.26769 0.26769
+ 0.000000 87 0.05710 0.05710
+ 0.000000 88 -0.11261 -0.11261
+ 0.000000 89 -0.26769 -0.26769
+ 0.000000 90 0.01096 0.01096
+ 0.000000 91 -0.00852 -0.00852
+ 0.000000 92 0.00054 0.00054
+ 0.000000 93 -0.01096 -0.01096
+ 0.000000 94 0.00852 0.00852
+ 0.000000 95 -0.00054 -0.00054
+ 0.000000 96 -0.01010 -0.01010
+ 0.000000 97 0.00663 0.00663
+ 0.000000 98 0.00013 0.00013
+ 0.000000 99 0.01010 0.01010
+ 0.000000 100 -0.00663 -0.00663
+ 0.000000 101 -0.00013 -0.00013
+ 0.000000 102 0.01388 0.01388
+ 0.000000 103 -0.00806 -0.00806
+ 0.000000 104 -0.00072 -0.00072
+ 0.000000 105 -0.01388 -0.01388
+ 0.000000 106 0.00806 0.00806
+ 0.000000 107 0.00072 0.00072
+ 0.000000 108 -0.00544 -0.00544
+ 0.000000 109 -0.01376 -0.01376
+ 0.000000 110 0.00693 0.00693
+ 0.000000 111 0.00544 0.00544
+ 0.000000 112 0.01376 0.01376
+ 0.000000 113 -0.00693 -0.00693
+ 0.000000 114 -0.00003 -0.00003
+ 0.000000 115 0.00048 0.00049
+ 0.000000 116 0.00437 0.00437
+ 0.000000 117 0.00003 0.00004
+ 0.000000 118 -0.00048 -0.00048
+ 0.000000 119 -0.00437 -0.00437
+ 0.000000 120 0.00375 0.00375
+ 0.000000 121 0.00789 0.00789
+ 0.000000 122 -0.01688 -0.01688
+ 0.000000 123 -0.00375 -0.00375
+ 0.000000 124 -0.00789 -0.00789
+ 0.000000 125 0.01688 0.01688
+ 0.000000 126 0.01498 0.01497
+ 0.000000 127 -0.01349 -0.01349
+ 0.000000 128 0.00766 0.00765
+ 0.000000 129 -0.01349 -0.01349
+ 0.000000 130 -0.01173 -0.01174
+ 0.000000 131 0.04912 0.04911
+ 0.000000 132 0.00766 0.00765
+ 0.000000 133 0.04912 0.04912
+ 0.000000 134 -0.00325 -0.00325
+ 0.004000 0 -0.59738 -0.59738
+ 0.004000 1 0.22204 0.22204
+ 0.004000 2 -0.53611 -0.53611
+ 0.004000 3 0.59738 0.59738
+ 0.004000 4 -0.22204 -0.22204
+ 0.004000 5 0.53611 0.53612
+ 0.004000 6 -0.13071 -0.13071
+ 0.004000 7 -0.16379 -0.16379
+ 0.004000 8 0.13084 0.13084
+ 0.004000 9 0.13071 0.13071
+ 0.004000 10 0.16379 0.16379
+ 0.004000 11 -0.13084 -0.13083
+ 0.004000 12 0.89056 0.89056
+ 0.004000 13 0.20714 0.20714
+ 0.004000 14 0.17045 0.17045
+ 0.004000 15 -0.89056 -0.89056
+ 0.004000 16 -0.20714 -0.20714
+ 0.004000 17 -0.17045 -0.17045
+ 0.004000 18 0.08337 0.08337
+ 0.004000 19 -0.14366 -0.14365
+ 0.004000 20 0.15542 0.15542
+ 0.004000 21 -0.08337 -0.08337
+ 0.004000 22 0.14366 0.14366
+ 0.004000 23 -0.15542 -0.15542
+ 0.004000 24 -0.03019 -0.03019
+ 0.004000 25 -0.01661 -0.01661
+ 0.004000 26 -0.04013 -0.04013
+ 0.004000 27 0.03019 0.03019
+ 0.004000 28 0.01661 0.01661
+ 0.004000 29 0.04013 0.04013
+ 0.004000 30 -0.01545 -0.01544
+ 0.004000 31 0.22789 0.22789
+ 0.004000 32 -0.07615 -0.07615
+ 0.004000 33 0.01545 0.01545
+ 0.004000 34 -0.22789 -0.22789
+ 0.004000 35 0.07615 0.07615
+ 0.004000 36 0.26678 0.26678
+ 0.004000 37 0.30036 0.30036
+ 0.004000 38 0.23137 0.23137
+ 0.004000 39 -0.26678 -0.26678
+ 0.004000 40 -0.30036 -0.30036
+ 0.004000 41 -0.23137 -0.23137
+ 0.004000 42 -0.14366 -0.14366
+ 0.004000 43 -0.20771 -0.20771
+ 0.004000 44 -0.26890 -0.26890
+ 0.004000 45 0.14366 0.14366
+ 0.004000 46 0.20771 0.20771
+ 0.004000 47 0.26890 0.26890
+ 0.004000 48 0.11517 0.11517
+ 0.004000 49 0.24238 0.24238
+ 0.004000 50 0.45369 0.45369
+ 0.004000 51 -0.11517 -0.11517
+ 0.004000 52 -0.24238 -0.24238
+ 0.004000 53 -0.45369 -0.45369
+ 0.004000 54 -0.29768 -0.29768
+ 0.004000 55 -0.15631 -0.15631
+ 0.004000 56 0.25761 0.25761
+ 0.004000 57 0.29768 0.29768
+ 0.004000 58 0.15631 0.15631
+ 0.004000 59 -0.25761 -0.25761
+ 0.004000 60 0.26810 0.26810
+ 0.004000 61 0.12325 0.12325
+ 0.004000 62 -0.23051 -0.23051
+ 0.004000 63 -0.26810 -0.26810
+ 0.004000 64 -0.12325 -0.12325
+ 0.004000 65 0.23051 0.23051
+ 0.004000 66 -0.34520 -0.34520
+ 0.004000 67 -0.14079 -0.14079
+ 0.004000 68 0.29528 0.29528
+ 0.004000 69 0.34520 0.34520
+ 0.004000 70 0.14079 0.14079
+ 0.004000 71 -0.29528 -0.29527
+ 0.004000 72 0.17536 0.17536
+ 0.004000 73 -0.15503 -0.15503
+ 0.004000 74 -0.12897 -0.12897
+ 0.004000 75 -0.17536 -0.17536
+ 0.004000 76 0.15503 0.15503
+ 0.004000 77 0.12897 0.12897
+ 0.004000 78 -0.06201 -0.06201
+ 0.004000 79 0.02144 0.02144
+ 0.004000 80 -0.07170 -0.07170
+ 0.004000 81 0.06201 0.06201
+ 0.004000 82 -0.02144 -0.02144
+ 0.004000 83 0.07170 0.07170
+ 0.004000 84 0.00879 0.00879
+ 0.004000 85 0.07738 0.07738
+ 0.004000 86 0.29278 0.29278
+ 0.004000 87 -0.00879 -0.00879
+ 0.004000 88 -0.07738 -0.07738
+ 0.004000 89 -0.29278 -0.29278
+ 0.004000 90 0.02015 0.02015
+ 0.004000 91 -0.01517 -0.01517
+ 0.004000 92 0.00603 0.00603
+ 0.004000 93 -0.02015 -0.02015
+ 0.004000 94 0.01517 0.01517
+ 0.004000 95 -0.00603 -0.00603
+ 0.004000 96 -0.01797 -0.01797
+ 0.004000 97 0.01116 0.01116
+ 0.004000 98 -0.00395 -0.00395
+ 0.004000 99 0.01797 0.01797
+ 0.004000 100 -0.01116 -0.01116
+ 0.004000 101 0.00395 0.00395
+ 0.004000 102 0.02596 0.02596
+ 0.004000 103 -0.01392 -0.01392
+ 0.004000 104 0.00437 0.00437
+ 0.004000 105 -0.02596 -0.02596
+ 0.004000 106 0.01392 0.01392
+ 0.004000 107 -0.00437 -0.00437
+ 0.004000 108 -0.03083 -0.03083
+ 0.004000 109 -0.05872 -0.05871
+ 0.004000 110 0.02391 0.02391
+ 0.004000 111 0.03083 0.03083
+ 0.004000 112 0.05872 0.05872
+ 0.004000 113 -0.02391 -0.02391
+ 0.004000 114 0.00350 0.00351
+ 0.004000 115 0.00699 0.00699
+ 0.004000 116 0.01936 0.01936
+ 0.004000 117 -0.00350 -0.00350
+ 0.004000 118 -0.00699 -0.00698
+ 0.004000 119 -0.01936 -0.01936
+ 0.004000 120 0.01766 0.01766
+ 0.004000 121 0.03283 0.03283
+ 0.004000 122 -0.07094 -0.07094
+ 0.004000 123 -0.01766 -0.01766
+ 0.004000 124 -0.03283 -0.03283
+ 0.004000 125 0.07094 0.07094
+ 0.004000 126 -0.06758 -0.06759
+ 0.004000 127 0.03212 0.03211
+ 0.004000 128 -0.03697 -0.03697
+ 0.004000 129 0.03212 0.03210
+ 0.004000 130 0.03411 0.03411
+ 0.004000 131 0.02208 0.02207
+ 0.004000 132 -0.03697 -0.03697
+ 0.004000 133 0.02208 0.02208
+ 0.004000 134 0.03347 0.03347
+ 0.008000 0 1.11599 1.11599
+ 0.008000 1 -0.27720 -0.27720
+ 0.008000 2 -0.02312 -0.02312
+ 0.008000 3 -1.11599 -1.11599
+ 0.008000 4 0.27720 0.27720
+ 0.008000 5 0.02312 0.02312
+ 0.008000 6 0.11475 0.11476
+ 0.008000 7 0.02494 0.02494
+ 0.008000 8 -0.04615 -0.04615
+ 0.008000 9 -0.11475 -0.11475
+ 0.008000 10 -0.02494 -0.02494
+ 0.008000 11 0.04615 0.04615
+ 0.008000 12 -1.28952 -1.28952
+ 0.008000 13 0.17798 0.17798
+ 0.008000 14 0.14327 0.14327
+ 0.008000 15 1.28952 1.28953
+ 0.008000 16 -0.17798 -0.17798
+ 0.008000 17 -0.14327 -0.14327
+ 0.008000 18 0.18349 0.18349
+ 0.008000 19 -0.57996 -0.57996
+ 0.008000 20 0.58612 0.58612
+ 0.008000 21 -0.18349 -0.18349
+ 0.008000 22 0.57996 0.57996
+ 0.008000 23 -0.58612 -0.58612
+ 0.008000 24 -0.04978 -0.04978
+ 0.008000 25 -0.11925 -0.11925
+ 0.008000 26 -0.05580 -0.05580
+ 0.008000 27 0.04978 0.04978
+ 0.008000 28 0.11925 0.11925
+ 0.008000 29 0.05580 0.05580
+ 0.008000 30 -0.02042 -0.02042
+ 0.008000 31 0.86582 0.86582
+ 0.008000 32 -0.36421 -0.36421
+ 0.008000 33 0.02042 0.02042
+ 0.008000 34 -0.86582 -0.86582
+ 0.008000 35 0.36421 0.36421
+ 0.008000 36 -0.39527 -0.39527
+ 0.008000 37 -0.38485 -0.38485
+ 0.008000 38 -0.50779 -0.50779
+ 0.008000 39 0.39527 0.39528
+ 0.008000 40 0.38485 0.38485
+ 0.008000 41 0.50779 0.50779
+ 0.008000 42 0.31016 0.31016
+ 0.008000 43 0.33223 0.33223
+ 0.008000 44 0.51055 0.51055
+ 0.008000 45 -0.31016 -0.31016
+ 0.008000 46 -0.33223 -0.33223
+ 0.008000 47 -0.51055 -0.51055
+ 0.008000 48 -0.32215 -0.32215
+ 0.008000 49 -0.38310 -0.38310
+ 0.008000 50 -0.67120 -0.67120
+ 0.008000 51 0.32215 0.32215
+ 0.008000 52 0.38310 0.38311
+ 0.008000 53 0.67120 0.67120
+ 0.008000 54 -0.45327 -0.45327
+ 0.008000 55 -0.08694 -0.08694
+ 0.008000 56 0.39669 0.39669
+ 0.008000 57 0.45327 0.45327
+ 0.008000 58 0.08694 0.08694
+ 0.008000 59 -0.39669 -0.39669
+ 0.008000 60 0.39478 0.39478
+ 0.008000 61 0.09132 0.09132
+ 0.008000 62 -0.34808 -0.34808
+ 0.008000 63 -0.39478 -0.39478
+ 0.008000 64 -0.09132 -0.09132
+ 0.008000 65 0.34808 0.34808
+ 0.008000 66 -0.46426 -0.46426
+ 0.008000 67 -0.12950 -0.12950
+ 0.008000 68 0.41299 0.41299
+ 0.008000 69 0.46426 0.46426
+ 0.008000 70 0.12950 0.12950
+ 0.008000 71 -0.41299 -0.41299
+ 0.008000 72 0.16592 0.16592
+ 0.008000 73 -0.04932 -0.04932
+ 0.008000 74 -0.12224 -0.12224
+ 0.008000 75 -0.16592 -0.16592
+ 0.008000 76 0.04932 0.04933
+ 0.008000 77 0.12224 0.12224
+ 0.008000 78 -0.04006 -0.04006
+ 0.008000 79 0.00217 0.00217
+ 0.008000 80 -0.04637 -0.04637
+ 0.008000 81 0.04006 0.04006
+ 0.008000 82 -0.00217 -0.00217
+ 0.008000 83 0.04637 0.04638
+ 0.008000 84 -0.03514 -0.03514
+ 0.008000 85 0.03713 0.03713
+ 0.008000 86 0.23373 0.23373
+ 0.008000 87 0.03514 0.03514
+ 0.008000 88 -0.03713 -0.03713
+ 0.008000 89 -0.23373 -0.23373
+ 0.008000 90 0.05000 0.05000
+ 0.008000 91 -0.02565 -0.02565
+ 0.008000 92 -0.00026 -0.00026
+ 0.008000 93 -0.05000 -0.05000
+ 0.008000 94 0.02565 0.02565
+ 0.008000 95 0.00026 0.00026
+ 0.008000 96 -0.04765 -0.04765
+ 0.008000 97 0.01729 0.01729
+ 0.008000 98 0.00361 0.00361
+ 0.008000 99 0.04765 0.04765
+ 0.008000 100 -0.01729 -0.01729
+ 0.008000 101 -0.00361 -0.00361
+ 0.008000 102 0.06306 0.06306
+ 0.008000 103 -0.01668 -0.01668
+ 0.008000 104 -0.00769 -0.00769
+ 0.008000 105 -0.06306 -0.06306
+ 0.008000 106 0.01668 0.01668
+ 0.008000 107 0.00769 0.00769
+ 0.008000 108 -0.03453 -0.03453
+ 0.008000 109 -0.10501 -0.10501
+ 0.008000 110 0.04467 0.04467
+ 0.008000 111 0.03453 0.03453
+ 0.008000 112 0.10501 0.10501
+ 0.008000 113 -0.04467 -0.04467
+ 0.008000 114 0.00478 0.00478
+ 0.008000 115 0.00930 0.00930
+ 0.008000 116 0.03128 0.03128
+ 0.008000 117 -0.00478 -0.00478
+ 0.008000 118 -0.00930 -0.00930
+ 0.008000 119 -0.03128 -0.03128
+ 0.008000 120 0.01143 0.01143
+ 0.008000 121 0.05015 0.05015
+ 0.008000 122 -0.12482 -0.12482
+ 0.008000 123 -0.01143 -0.01143
+ 0.008000 124 -0.05015 -0.05015
+ 0.008000 125 0.12482 0.12482
+ 0.008000 126 0.02312 0.02312
+ 0.008000 127 0.01030 0.01029
+ 0.008000 128 -0.01421 -0.01421
+ 0.008000 129 0.01030 0.01029
+ 0.008000 130 -0.02773 -0.02773
+ 0.008000 131 0.05746 0.05746
+ 0.008000 132 -0.01421 -0.01421
+ 0.008000 133 0.05746 0.05746
+ 0.008000 134 0.00460 0.00460
+ 0.012000 0 -0.05007 -0.05007
+ 0.012000 1 0.01901 0.01901
+ 0.012000 2 -0.01623 -0.01623
+ 0.012000 3 0.05007 0.05007
+ 0.012000 4 -0.01901 -0.01901
+ 0.012000 5 0.01623 0.01623
+ 0.012000 6 0.00415 0.00415
+ 0.012000 7 -0.00730 -0.00730
+ 0.012000 8 0.00561 0.00561
+ 0.012000 9 -0.00415 -0.00415
+ 0.012000 10 0.00730 0.00730
+ 0.012000 11 -0.00561 -0.00561
+ 0.012000 12 0.05798 0.05798
+ 0.012000 13 -0.00238 -0.00238
+ 0.012000 14 0.00415 0.00415
+ 0.012000 15 -0.05798 -0.05798
+ 0.012000 16 0.00238 0.00238
+ 0.012000 17 -0.00415 -0.00415
+ 0.012000 18 -0.43990 -0.43990
+ 0.012000 19 0.39453 0.39453
+ 0.012000 20 -0.51354 -0.51354
+ 0.012000 21 0.43990 0.43990
+ 0.012000 22 -0.39453 -0.39453
+ 0.012000 23 0.51354 0.51354
+ 0.012000 24 0.13945 0.13945
+ 0.012000 25 0.16374 0.16374
+ 0.012000 26 0.12437 0.12437
+ 0.012000 27 -0.13945 -0.13945
+ 0.012000 28 -0.16374 -0.16374
+ 0.012000 29 -0.12437 -0.12437
+ 0.012000 30 0.08603 0.08603
+ 0.012000 31 -0.82890 -0.82890
+ 0.012000 32 0.20045 0.20045
+ 0.012000 33 -0.08603 -0.08603
+ 0.012000 34 0.82890 0.82890
+ 0.012000 35 -0.20045 -0.20045
+ 0.012000 36 -0.43784 -0.43784
+ 0.012000 37 -0.34132 -0.34132
+ 0.012000 38 -0.23997 -0.23997
+ 0.012000 39 0.43784 0.43784
+ 0.012000 40 0.34132 0.34132
+ 0.012000 41 0.23997 0.23997
+ 0.012000 42 0.34673 0.34673
+ 0.012000 43 0.27095 0.27095
+ 0.012000 44 0.26820 0.26820
+ 0.012000 45 -0.34673 -0.34673
+ 0.012000 46 -0.27095 -0.27095
+ 0.012000 47 -0.26820 -0.26820
+ 0.012000 48 -0.43169 -0.43169
+ 0.012000 49 -0.33806 -0.33806
+ 0.012000 50 -0.42061 -0.42061
+ 0.012000 51 0.43169 0.43169
+ 0.012000 52 0.33806 0.33807
+ 0.012000 53 0.42061 0.42061
+ 0.012000 54 0.00157 0.00157
+ 0.012000 55 0.00075 0.00075
+ 0.012000 56 -0.00134 -0.00134
+ 0.012000 57 -0.00157 -0.00157
+ 0.012000 58 -0.00075 -0.00075
+ 0.012000 59 0.00134 0.00134
+ 0.012000 60 -0.00158 -0.00157
+ 0.012000 61 -0.00048 -0.00048
+ 0.012000 62 0.00130 0.00130
+ 0.012000 63 0.00158 0.00157
+ 0.012000 64 0.00048 0.00048
+ 0.012000 65 -0.00130 -0.00130
+ 0.012000 66 0.00183 0.00183
+ 0.012000 67 0.00024 0.00024
+ 0.012000 68 -0.00147 -0.00147
+ 0.012000 69 -0.00183 -0.00183
+ 0.012000 70 -0.00024 -0.00024
+ 0.012000 71 0.00147 0.00147
+ 0.012000 72 0.22475 0.22475
+ 0.012000 73 -0.13486 -0.13486
+ 0.012000 74 -0.11144 -0.11144
+ 0.012000 75 -0.22475 -0.22475
+ 0.012000 76 0.13486 0.13486
+ 0.012000 77 0.11144 0.11144
+ 0.012000 78 -0.06431 -0.06431
+ 0.012000 79 0.04009 0.04009
+ 0.012000 80 -0.06612 -0.06612
+ 0.012000 81 0.06431 0.06430
+ 0.012000 82 -0.04009 -0.04010
+ 0.012000 83 0.06612 0.06612
+ 0.012000 84 -0.07222 -0.07222
+ 0.012000 85 0.03932 0.03932
+ 0.012000 86 0.29662 0.29662
+ 0.012000 87 0.07222 0.07222
+ 0.012000 88 -0.03932 -0.03932
+ 0.012000 89 -0.29662 -0.29662
+ 0.012000 90 -0.00685 -0.00684
+ 0.012000 91 0.00633 0.00633
+ 0.012000 92 -0.00227 -0.00227
+ 0.012000 93 0.00685 0.00685
+ 0.012000 94 -0.00633 -0.00633
+ 0.012000 95 0.00227 0.00227
+ 0.012000 96 0.00713 0.00713
+ 0.012000 97 -0.00390 -0.00390
+ 0.012000 98 0.00087 0.00087
+ 0.012000 99 -0.00713 -0.00713
+ 0.012000 100 0.00390 0.00390
+ 0.012000 101 -0.00087 -0.00087
+ 0.012000 102 -0.01067 -0.01067
+ 0.012000 103 0.00399 0.00399
+ 0.012000 104 -0.00027 -0.00027
+ 0.012000 105 0.01067 0.01067
+ 0.012000 106 -0.00399 -0.00399
+ 0.012000 107 0.00027 0.00027
+ 0.012000 108 0.10860 0.10860
+ 0.012000 109 0.31826 0.31826
+ 0.012000 110 -0.16014 -0.16014
+ 0.012000 111 -0.10860 -0.10860
+ 0.012000 112 -0.31826 -0.31826
+ 0.012000 113 0.16014 0.16014
+ 0.012000 114 -0.00407 -0.00407
+ 0.012000 115 0.01536 0.01536
+ 0.012000 116 -0.06937 -0.06936
+ 0.012000 117 0.00407 0.00407
+ 0.012000 118 -0.01536 -0.01536
+ 0.012000 119 0.06937 0.06937
+ 0.012000 120 -0.08095 -0.08095
+ 0.012000 121 -0.30068 -0.30068
+ 0.012000 122 0.29465 0.29465
+ 0.012000 123 0.08095 0.08095
+ 0.012000 124 0.30068 0.30068
+ 0.012000 125 -0.29465 -0.29465
+ 0.012000 126 -0.02770 -0.02770
+ 0.012000 127 -0.04913 -0.04913
+ 0.012000 128 -0.05622 -0.05622
+ 0.012000 129 -0.04913 -0.04914
+ 0.012000 130 0.02348 0.02348
+ 0.012000 131 -0.06214 -0.06214
+ 0.012000 132 -0.05622 -0.05622
+ 0.012000 133 -0.06214 -0.06214
+ 0.012000 134 0.00422 0.00422
+ 0.016000 0 0.50443 0.50443
+ 0.016000 1 -0.19306 -0.19306
+ 0.016000 2 -0.03016 -0.03016
+ 0.016000 3 -0.50443 -0.50443
+ 0.016000 4 0.19306 0.19306
+ 0.016000 5 0.03016 0.03016
+ 0.016000 6 0.06791 0.06791
+ 0.016000 7 0.02165 0.02165
+ 0.016000 8 -0.03674 -0.03674
+ 0.016000 9 -0.06791 -0.06791
+ 0.016000 10 -0.02165 -0.02165
+ 0.016000 11 0.03674 0.03674
+ 0.016000 12 -0.59210 -0.59210
+ 0.016000 13 0.09051 0.09051
+ 0.016000 14 0.12876 0.12876
+ 0.016000 15 0.59210 0.59210
+ 0.016000 16 -0.09051 -0.09051
+ 0.016000 17 -0.12876 -0.12876
+ 0.016000 18 -0.15379 -0.15379
+ 0.016000 19 0.28558 0.28558
+ 0.016000 20 -0.27363 -0.27363
+ 0.016000 21 0.15379 0.15379
+ 0.016000 22 -0.28558 -0.28558
+ 0.016000 23 0.27363 0.27363
+ 0.016000 24 0.08132 0.08132
+ 0.016000 25 0.07199 0.07199
+ 0.016000 26 0.06445 0.06445
+ 0.016000 27 -0.08132 -0.08131
+ 0.016000 28 -0.07199 -0.07199
+ 0.016000 29 -0.06445 -0.06445
+ 0.016000 30 -0.05264 -0.05264
+ 0.016000 31 -0.45813 -0.45814
+ 0.016000 32 0.10636 0.10636
+ 0.016000 33 0.05264 0.05264
+ 0.016000 34 0.45813 0.45814
+ 0.016000 35 -0.10636 -0.10636
+ 0.016000 36 -0.65723 -0.65723
+ 0.016000 37 -0.42088 -0.42088
+ 0.016000 38 -0.54928 -0.54928
+ 0.016000 39 0.65723 0.65723
+ 0.016000 40 0.42088 0.42088
+ 0.016000 41 0.54928 0.54928
+ 0.016000 42 0.59351 0.59351
+ 0.016000 43 0.37958 0.37958
+ 0.016000 44 0.52728 0.52728
+ 0.016000 45 -0.59351 -0.59351
+ 0.016000 46 -0.37958 -0.37958
+ 0.016000 47 -0.52728 -0.52728
+ 0.016000 48 -0.69184 -0.69184
+ 0.016000 49 -0.44190 -0.44190
+ 0.016000 50 -0.65093 -0.65094
+ 0.016000 51 0.69184 0.69184
+ 0.016000 52 0.44190 0.44190
+ 0.016000 53 0.65093 0.65094
+ 0.016000 54 -0.10617 -0.10617
+ 0.016000 55 -0.04651 -0.04651
+ 0.016000 56 0.12431 0.12431
+ 0.016000 57 0.10617 0.10617
+ 0.016000 58 0.04651 0.04651
+ 0.016000 59 -0.12431 -0.12431
+ 0.016000 60 0.07280 0.07280
+ 0.016000 61 0.05898 0.05898
+ 0.016000 62 -0.09461 -0.09461
+ 0.016000 63 -0.07280 -0.07280
+ 0.016000 64 -0.05898 -0.05898
+ 0.016000 65 0.09461 0.09461
+ 0.016000 66 -0.08582 -0.08582
+ 0.016000 67 -0.10954 -0.10954
+ 0.016000 68 0.12539 0.12539
+ 0.016000 69 0.08582 0.08582
+ 0.016000 70 0.10954 0.10954
+ 0.016000 71 -0.12539 -0.12539
+ 0.016000 72 -0.06625 -0.06625
+ 0.016000 73 0.06771 0.06771
+ 0.016000 74 0.01434 0.01434
+ 0.016000 75 0.06625 0.06625
+ 0.016000 76 -0.06771 -0.06771
+ 0.016000 77 -0.01434 -0.01434
+ 0.016000 78 0.03010 0.03010
+ 0.016000 79 -0.01726 -0.01726
+ 0.016000 80 0.03596 0.03596
+ 0.016000 81 -0.03010 -0.03010
+ 0.016000 82 0.01726 0.01726
+ 0.016000 83 -0.03596 -0.03596
+ 0.016000 84 0.00359 0.00359
+ 0.016000 85 -0.03441 -0.03441
+ 0.016000 86 -0.09751 -0.09751
+ 0.016000 87 -0.00359 -0.00359
+ 0.016000 88 0.03441 0.03441
+ 0.016000 89 0.09751 0.09751
+ 0.016000 90 -0.04416 -0.04416
+ 0.016000 91 0.03945 0.03945
+ 0.016000 92 -0.01319 -0.01319
+ 0.016000 93 0.04416 0.04416
+ 0.016000 94 -0.03945 -0.03945
+ 0.016000 95 0.01319 0.01319
+ 0.016000 96 0.04206 0.04206
+ 0.016000 97 -0.02361 -0.02361
+ 0.016000 98 0.00348 0.00348
+ 0.016000 99 -0.04206 -0.04205
+ 0.016000 100 0.02361 0.02361
+ 0.016000 101 -0.00348 -0.00348
+ 0.016000 102 -0.06128 -0.06129
+ 0.016000 103 0.01694 0.01694
+ 0.016000 104 0.00629 0.00629
+ 0.016000 105 0.06128 0.06129
+ 0.016000 106 -0.01694 -0.01694
+ 0.016000 107 -0.00629 -0.00628
+ 0.016000 108 0.09674 0.09674
+ 0.016000 109 0.39932 0.39932
+ 0.016000 110 -0.19756 -0.19756
+ 0.016000 111 -0.09674 -0.09674
+ 0.016000 112 -0.39932 -0.39932
+ 0.016000 113 0.19756 0.19756
+ 0.016000 114 -0.00919 -0.00919
+ 0.016000 115 0.02054 0.02054
+ 0.016000 116 -0.07674 -0.07674
+ 0.016000 117 0.00919 0.00919
+ 0.016000 118 -0.02054 -0.02054
+ 0.016000 119 0.07674 0.07674
+ 0.016000 120 -0.06055 -0.06055
+ 0.016000 121 -0.38746 -0.38746
+ 0.016000 122 0.34827 0.34827
+ 0.016000 123 0.06055 0.06055
+ 0.016000 124 0.38746 0.38747
+ 0.016000 125 -0.34827 -0.34827
+ 0.016000 126 0.00194 0.00194
+ 0.016000 127 -0.03032 -0.03032
+ 0.016000 128 -0.01402 -0.01402
+ 0.016000 129 -0.03032 -0.03032
+ 0.016000 130 0.01794 0.01793
+ 0.016000 131 -0.03472 -0.03473
+ 0.016000 132 -0.01402 -0.01402
+ 0.016000 133 -0.03472 -0.03473
+ 0.016000 134 -0.01989 -0.01989
+ 0.020000 0 1.59719 1.59719
+ 0.020000 1 -0.32194 -0.32194
+ 0.020000 2 -0.90601 -0.90601
+ 0.020000 3 -1.59719 -1.59719
+ 0.020000 4 0.32194 0.32194
+ 0.020000 5 0.90601 0.90601
+ 0.020000 6 -0.17023 -0.17023
+ 0.020000 7 -0.06459 -0.06459
+ 0.020000 8 0.19135 0.19134
+ 0.020000 9 0.17023 0.17023
+ 0.020000 10 0.06459 0.06459
+ 0.020000 11 -0.19135 -0.19135
+ 0.020000 12 -1.68994 -1.68994
+ 0.020000 13 0.65548 0.65547
+ 0.020000 14 0.65690 0.65689
+ 0.020000 15 1.68994 1.68994
+ 0.020000 16 -0.65548 -0.65548
+ 0.020000 17 -0.65690 -0.65690
+ 0.020000 18 -0.13736 -0.13736
+ 0.020000 19 0.17638 0.17638
+ 0.020000 20 -0.20942 -0.20942
+ 0.020000 21 0.13736 0.13736
+ 0.020000 22 -0.17638 -0.17638
+ 0.020000 23 0.20942 0.20942
+ 0.020000 24 0.07018 0.07018
+ 0.020000 25 0.04827 0.04827
+ 0.020000 26 0.02574 0.02574
+ 0.020000 27 -0.07018 -0.07018
+ 0.020000 28 -0.04827 -0.04827
+ 0.020000 29 -0.02574 -0.02574
+ 0.020000 30 -0.03328 -0.03328
+ 0.020000 31 -0.30106 -0.30106
+ 0.020000 32 0.15112 0.15112
+ 0.020000 33 0.03328 0.03328
+ 0.020000 34 0.30106 0.30106
+ 0.020000 35 -0.15112 -0.15112
+ 0.020000 36 -0.78016 -0.78016
+ 0.020000 37 -0.52722 -0.52722
+ 0.020000 38 -0.11575 -0.11575
+ 0.020000 39 0.78016 0.78016
+ 0.020000 40 0.52722 0.52722
+ 0.020000 41 0.11575 0.11575
+ 0.020000 42 0.76728 0.76728
+ 0.020000 43 0.51893 0.51893
+ 0.020000 44 0.16684 0.16684
+ 0.020000 45 -0.76728 -0.76728
+ 0.020000 46 -0.51893 -0.51894
+ 0.020000 47 -0.16684 -0.16684
+ 0.020000 48 -0.80693 -0.80694
+ 0.020000 49 -0.54625 -0.54625
+ 0.020000 50 -0.23821 -0.23821
+ 0.020000 51 0.80693 0.80693
+ 0.020000 52 0.54625 0.54625
+ 0.020000 53 0.23821 0.23821
+ 0.020000 54 -0.17871 -0.17871
+ 0.020000 55 -0.09675 -0.09676
+ 0.020000 56 0.17912 0.17912
+ 0.020000 57 0.17871 0.17871
+ 0.020000 58 0.09675 0.09675
+ 0.020000 59 -0.17912 -0.17912
+ 0.020000 60 0.15870 0.15870
+ 0.020000 61 0.06567 0.06567
+ 0.020000 62 -0.15795 -0.15795
+ 0.020000 63 -0.15870 -0.15870
+ 0.020000 64 -0.06567 -0.06567
+ 0.020000 65 0.15795 0.15795
+ 0.020000 66 -0.21010 -0.21010
+ 0.020000 67 -0.06532 -0.06532
+ 0.020000 68 0.20792 0.20792
+ 0.020000 69 0.21010 0.21010
+ 0.020000 70 0.06532 0.06532
+ 0.020000 71 -0.20792 -0.20792
+ 0.020000 72 -0.04174 -0.04174
+ 0.020000 73 0.02455 0.02455
+ 0.020000 74 0.03071 0.03070
+ 0.020000 75 0.04174 0.04174
+ 0.020000 76 -0.02455 -0.02455
+ 0.020000 77 -0.03071 -0.03071
+ 0.020000 78 0.00756 0.00756
+ 0.020000 79 -0.00251 -0.00251
+ 0.020000 80 0.00827 0.00827
+ 0.020000 81 -0.00756 -0.00756
+ 0.020000 82 0.00251 0.00251
+ 0.020000 83 -0.00827 -0.00827
+ 0.020000 84 0.01951 0.01951
+ 0.020000 85 -0.01745 -0.01746
+ 0.020000 86 -0.05717 -0.05717
+ 0.020000 87 -0.01951 -0.01951
+ 0.020000 88 0.01745 0.01746
+ 0.020000 89 0.05717 0.05717
+ 0.020000 90 0.04515 0.04515
+ 0.020000 91 -0.03071 -0.03071
+ 0.020000 92 0.00702 0.00702
+ 0.020000 93 -0.04515 -0.04515
+ 0.020000 94 0.03071 0.03071
+ 0.020000 95 -0.00702 -0.00702
+ 0.020000 96 -0.03582 -0.03582
+ 0.020000 97 0.01832 0.01832
+ 0.020000 98 -0.00311 -0.00311
+ 0.020000 99 0.03582 0.03582
+ 0.020000 100 -0.01832 -0.01832
+ 0.020000 101 0.00311 0.00311
+ 0.020000 102 0.05756 0.05756
+ 0.020000 103 -0.02250 -0.02250
+ 0.020000 104 0.00217 0.00217
+ 0.020000 105 -0.05756 -0.05756
+ 0.020000 106 0.02250 0.02250
+ 0.020000 107 -0.00217 -0.00217
+ 0.020000 108 0.03064 0.03064
+ 0.020000 109 0.11943 0.11943
+ 0.020000 110 -0.02624 -0.02624
+ 0.020000 111 -0.03064 -0.03064
+ 0.020000 112 -0.11943 -0.11943
+ 0.020000 113 0.02624 0.02624
+ 0.020000 114 -0.00335 -0.00335
+ 0.020000 115 0.00064 0.00064
+ 0.020000 116 -0.02215 -0.02215
+ 0.020000 117 0.00335 0.00335
+ 0.020000 118 -0.00064 -0.00064
+ 0.020000 119 0.02215 0.02215
+ 0.020000 120 -0.01853 -0.01853
+ 0.020000 121 -0.11090 -0.11090
+ 0.020000 122 0.08649 0.08648
+ 0.020000 123 0.01853 0.01853
+ 0.020000 124 0.11090 0.11090
+ 0.020000 125 -0.08649 -0.08649
+ 0.020000 126 -0.06283 -0.06282
+ 0.020000 127 -0.00647 -0.00646
+ 0.020000 128 0.01288 0.01289
+ 0.020000 129 -0.00647 -0.00646
+ 0.020000 130 0.03358 0.03359
+ 0.020000 131 -0.06020 -0.06019
+ 0.020000 132 0.01288 0.01288
+ 0.020000 133 -0.06020 -0.06020
+ 0.020000 134 0.02925 0.02925
diff --git a/regtest/isdb/rt-jcouplings-mi/plumed.dat b/regtest/isdb/rt-jcouplings-mi/plumed.dat
index a2dde1c52..2e04a1bb4 100644
--- a/regtest/isdb/rt-jcouplings-mi/plumed.dat
+++ b/regtest/isdb/rt-jcouplings-mi/plumed.dat
@@ -43,11 +43,30 @@ JCOUPLING ...
TEMP=300
... JCOUPLING
+JCOUPLING ...
+ NOPBC
+ TYPE=HAHN
+ ATOMS1=@psi-2 COUPLING1=7
+ ATOMS2=@psi-3 COUPLING2=6
+ ATOMS3=@psi-4 COUPLING3=5
+ ATOMS4=@psi-5 COUPLING4=4
+ ATOMS5=@psi-6 COUPLING5=3
+ ATOMS6=@psi-7 COUPLING6=2
+ ATOMS7=@psi-8 COUPLING7=1
+ LABEL=jminum
+ DOSCORE
+ NOISETYPE=OUTLIERS
+ SIGMA_MEAN0=10
+ DSIGMA=0
+ TEMP=300
+ NUMERICAL_DERIVATIVES
+... JCOUPLING
+
BIASVALUE ARG=jmi.score
PRINT ARG=mij.* FILE=miorig STRIDE=1
PRINT ARG=jmi.score,jmi.acceptSigma,jmi.sigmaMean,jmi.sigma FILE=minew STRIDE=1
-DUMPDERIVATIVES ARG=jmi.score FILE=force.new STRIDE=1
+DUMPDERIVATIVES ARG=jmi.score,jminum.score FILE=force.new STRIDE=1 FMT=%.5lf
ENDPLUMED
diff --git a/regtest/isdb/rt-jcouplings/COLVAR.reference b/regtest/isdb/rt-jcouplings/COLVAR.reference
index 20d901b41..42cd076d7 100644
--- a/regtest/isdb/rt-jcouplings/COLVAR.reference
+++ b/regtest/isdb/rt-jcouplings/COLVAR.reference
@@ -1,7 +1,7 @@
#! FIELDS time jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 jccg.j_0 jncg.j_0
0.000000 -0.165193 -1.339229 -0.840657 -1.003980 -0.458363 5.627412 1.606019 1.479049 2.444987 2.041174 1.947641 1.486359 1.690691 0.326233
0.004000 -0.431634 -1.484583 -0.696846 -1.024755 -0.488398 9.297754 1.493519 1.590062 3.015280 2.107887 1.895979 1.573490 0.954311 0.577734
- 0.008000 -0.165020 -1.056248 -0.876802 -1.116148 -0.505327 5.104864 1.728222 1.822825 2.321177 1.634845 1.701342 1.685891 1.237624 0.541562
+ 0.008000 -0.165020 -1.056248 -0.876802 -1.116147 -0.505327 5.104864 1.728217 1.822825 2.321177 1.634845 1.701345 1.685891 1.237624 0.541562
0.012000 -0.203041 -1.121053 -0.501629 -1.365083 -0.304432 7.090594 1.688982 1.692448 4.004316 1.981077 1.480986 2.135740 1.059679 0.747144
0.016000 -0.171242 -0.869570 -1.267723 -1.492463 -0.289760 6.108415 1.534603 2.345327 1.506578 3.205847 1.604126 2.275812 0.873080 0.655934
- 0.020000 -0.261570 -0.949521 -0.612335 -1.115699 -0.368504 2.592549 1.506483 2.095660 3.410775 1.487585 1.702164 1.686651 0.883421 0.612206
+ 0.020000 -0.261570 -0.949521 -0.612335 -1.115700 -0.368505 2.592549 1.506485 2.095660 3.410775 1.487585 1.702163 1.686645 0.883421 0.612206
diff --git a/regtest/isdb/rt-jcouplings/deriv-jhahn.reference b/regtest/isdb/rt-jcouplings/deriv-jhahn.reference
index 59d8062d1..acc0edcb3 100644
--- a/regtest/isdb/rt-jcouplings/deriv-jhahn.reference
+++ b/regtest/isdb/rt-jcouplings/deriv-jhahn.reference
@@ -288,11 +288,11 @@
0.008000 16 9.055 0.000 0.000 0.000 0.000 0.000 0.000 9.055 0.000 0.000 0.000 0.000 0.000 0.000
0.008000 17 7.289 0.000 0.000 0.000 0.000 0.000 0.000 7.289 0.000 0.000 0.000 0.000 0.000 0.000
0.008000 18 0.000 -4.200 0.000 0.000 0.000 0.000 0.000 0.000 -4.200 0.000 0.000 0.000 0.000 0.000
- 0.008000 19 0.000 13.275 0.000 0.000 0.000 0.000 0.000 0.000 13.275 0.000 0.000 0.000 0.000 0.000
- 0.008000 20 0.000 -13.416 0.000 0.000 0.000 0.000 0.000 0.000 -13.416 0.000 0.000 0.000 0.000 0.000
+ 0.008000 19 0.000 13.274 0.000 0.000 0.000 0.000 0.000 0.000 13.274 0.000 0.000 0.000 0.000 0.000
+ 0.008000 20 0.000 -13.415 0.000 0.000 0.000 0.000 0.000 0.000 -13.415 0.000 0.000 0.000 0.000 0.000
0.008000 21 0.000 4.200 0.000 0.000 0.000 0.000 0.000 0.000 4.200 0.000 0.000 0.000 0.000 0.000
- 0.008000 22 0.000 -13.275 0.000 0.000 0.000 0.000 0.000 0.000 -13.275 0.000 0.000 0.000 0.000 0.000
- 0.008000 23 0.000 13.416 0.000 0.000 0.000 0.000 0.000 0.000 13.416 0.000 0.000 0.000 0.000 0.000
+ 0.008000 22 0.000 -13.274 0.000 0.000 0.000 0.000 0.000 0.000 -13.274 0.000 0.000 0.000 0.000 0.000
+ 0.008000 23 0.000 13.415 0.000 0.000 0.000 0.000 0.000 0.000 13.415 0.000 0.000 0.000 0.000 0.000
0.008000 24 0.000 1.139 0.000 0.000 0.000 0.000 0.000 0.000 1.139 0.000 0.000 0.000 0.000 0.000
0.008000 25 0.000 2.729 0.000 0.000 0.000 0.000 0.000 0.000 2.729 0.000 0.000 0.000 0.000 0.000
0.008000 26 0.000 1.277 0.000 0.000 0.000 0.000 0.000 0.000 1.277 0.000 0.000 0.000 0.000 0.000
@@ -667,11 +667,11 @@
0.016000 125 0.000 0.000 0.000 0.000 0.000 0.000 -26.270 0.000 0.000 0.000 0.000 0.000 0.000 -26.270
0.016000 126 -1.894 0.357 0.053 0.027 0.883 -0.589 -0.114 -1.894 0.357 0.053 0.027 0.883 -0.589 -0.114
0.016000 127 0.730 0.326 0.032 0.198 0.334 0.709 -0.037 0.730 0.326 0.032 0.198 0.334 0.709 -0.037
- 0.016000 128 0.110 0.279 0.202 -0.096 3.702 -0.295 -0.477 0.110 0.279 0.203 -0.096 3.702 -0.295 -0.478
+ 0.016000 128 0.110 0.279 0.202 -0.096 3.702 -0.295 -0.477 0.110 0.279 0.203 -0.096 3.702 -0.295 -0.477
0.016000 129 0.730 0.326 0.032 0.198 0.334 0.709 -0.037 0.730 0.326 0.032 0.198 0.334 0.709 -0.037
- 0.016000 130 1.202 -0.475 0.018 -0.174 -1.389 0.264 0.567 1.202 -0.475 0.019 -0.174 -1.389 0.264 0.566
+ 0.016000 130 1.202 -0.475 0.018 -0.174 -1.389 0.264 0.567 1.202 -0.475 0.018 -0.174 -1.389 0.264 0.567
0.016000 131 -1.060 0.533 0.133 -0.142 -3.368 -0.372 -1.097 -1.060 0.533 0.133 -0.142 -3.368 -0.372 -1.097
- 0.016000 132 0.110 0.279 0.202 -0.096 3.702 -0.295 -0.477 0.110 0.279 0.203 -0.096 3.702 -0.295 -0.477
+ 0.016000 132 0.110 0.279 0.202 -0.096 3.702 -0.295 -0.477 0.110 0.279 0.202 -0.096 3.702 -0.295 -0.477
0.016000 133 -1.060 0.533 0.133 -0.142 -3.368 -0.372 -1.097 -1.060 0.533 0.133 -0.142 -3.368 -0.372 -1.097
0.016000 134 0.692 0.118 -0.072 0.147 0.505 0.325 -0.452 0.692 0.118 -0.072 0.147 0.505 0.325 -0.452
0.020000 0 -35.472 0.000 0.000 0.000 0.000 0.000 0.000 -35.472 0.000 0.000 0.000 0.000 0.000 0.000
diff --git a/regtest/isdb/rt-jcouplings/deriv-jhan.reference b/regtest/isdb/rt-jcouplings/deriv-jhan.reference
index 382219c49..d057027ca 100644
--- a/regtest/isdb/rt-jcouplings/deriv-jhan.reference
+++ b/regtest/isdb/rt-jcouplings/deriv-jhan.reference
@@ -560,10 +560,10 @@
0.020000 63 0.000 0.000 0.000 -6.306 0.000 0.000 0.000 0.000 -6.306 0.000
0.020000 64 0.000 0.000 0.000 3.226 0.000 0.000 0.000 0.000 3.226 0.000
0.020000 65 0.000 0.000 0.000 -0.548 0.000 0.000 0.000 0.000 -0.548 0.000
- 0.020000 66 0.000 0.000 0.000 -10.132 0.000 0.000 0.000 0.000 -10.132 0.000
+ 0.020000 66 0.000 0.000 0.000 -10.133 0.000 0.000 0.000 0.000 -10.133 0.000
0.020000 67 0.000 0.000 0.000 3.961 0.000 0.000 0.000 0.000 3.961 0.000
0.020000 68 0.000 0.000 0.000 -0.382 0.000 0.000 0.000 0.000 -0.382 0.000
- 0.020000 69 0.000 0.000 0.000 10.132 0.000 0.000 0.000 0.000 10.132 0.000
+ 0.020000 69 0.000 0.000 0.000 10.133 0.000 0.000 0.000 0.000 10.133 0.000
0.020000 70 0.000 0.000 0.000 -3.961 0.000 0.000 0.000 0.000 -3.961 0.000
0.020000 71 0.000 0.000 0.000 0.382 0.000 0.000 0.000 0.000 0.382 0.000
0.020000 72 0.000 0.000 0.000 0.000 0.842 0.000 0.000 0.000 0.000 0.842
diff --git a/src/isdb/Jcoupling.cpp b/src/isdb/Jcoupling.cpp
index 0160616a5..309563fdc 100644
--- a/src/isdb/Jcoupling.cpp
+++ b/src/isdb/Jcoupling.cpp
@@ -301,70 +301,48 @@ JCoupling::JCoupling(const ActionOptions&ao):
checkRead();
}
-void JCoupling::calculate() {
- if (pbc) {
- makeWhole();
- }
-
- vector<Vector> deriv;
- if(getDoScore()) {
- deriv.resize(ncoupl_*6, Vector{0.,0.,0.});
- }
+void JCoupling::calculate()
+{
+ if (pbc) makeWhole();
+ vector<Vector> deriv(ncoupl_*6);
+ vector<double> j(ncoupl_,0.);
- const double omp_dummy = 0.0;
- const unsigned nt = OpenMP::getGoodNumThreads(&omp_dummy, ncoupl_ / 6);
- #pragma omp parallel num_threads(nt)
+ #pragma omp parallel num_threads(OpenMP::getNumThreads())
{
#pragma omp for
// Loop through atoms, with steps of 6 atoms (one iteration per datapoint)
- for (unsigned r = 0; r < (ncoupl_ * 6); r += 6) {
+ for (unsigned r=0; r<ncoupl_; r++) {
// Index is the datapoint index
- const unsigned index = r / 6;
+ unsigned a0 = 6*r;
// 6 atoms -> 3 vectors
- Vector d0, d1, d2;
- d0 = delta(getPosition(r + 1), getPosition(r + 0));
- d1 = delta(getPosition(r + 3), getPosition(r + 2));
- d2 = delta(getPosition(r + 5), getPosition(r + 4));
+ Vector d0 = delta(getPosition(a0+1), getPosition(a0));
+ Vector d1 = delta(getPosition(a0+3), getPosition(a0+2));
+ Vector d2 = delta(getPosition(a0+5), getPosition(a0+4));
// Calculate dihedral with 3 vectors, get the derivatives
Vector dd0, dd1, dd2;
PLMD::Torsion t;
- const double torsion = t.compute(d0, d1, d2, dd0, dd1, dd2);
+ double torsion = t.compute(d0, d1, d2, dd0, dd1, dd2);
// Calculate the Karplus relation and its derivative
- const double theta = torsion + kshift_;
- const double cos_theta = cos(theta);
- const double j = ka_ * cos_theta * cos_theta + kb_ * cos_theta + kc_;
- const double derj = sin(theta) * (-1.0 * (2.0 * ka_ * cos_theta + kb_));
- string num; Tools::convert(index,num);
- Value* val=getPntrToComponent("j_"+num);
- val->set(j);
- if(getDoScore()) {
- setCalcData(index, j);
- deriv[r+0] = derj * dd0;
- deriv[r+1] = derj * -dd0;
- deriv[r+2] = derj * dd1;
- deriv[r+3] = derj * -dd1;
- deriv[r+4] = derj * dd2;
- deriv[r+5] = derj * -dd2;
- } else {
- setAtomsDerivatives(val, r + 0, derj * dd0);
- setAtomsDerivatives(val, r + 1, derj * -dd0);
- setAtomsDerivatives(val, r + 2, derj * dd1);
- setAtomsDerivatives(val, r + 3, derj * -dd1);
- setAtomsDerivatives(val, r + 4, derj * dd2);
- setAtomsDerivatives(val, r + 5, derj * -dd2);
-
- Tensor virial;
- virial-=Tensor(getPosition(r+0),derj * dd0);
- virial-=Tensor(getPosition(r+1),derj * -dd0);
- virial-=Tensor(getPosition(r+2),derj * dd1);
- virial-=Tensor(getPosition(r+3),derj * -dd1);
- virial-=Tensor(getPosition(r+4),derj * dd2);
- virial-=Tensor(getPosition(r+5),derj * -dd2);
- setBoxDerivatives(val,virial);
- }
+ double theta = torsion + kshift_;
+ double cos_theta = cos(theta);
+ double pder = ka_*cos_theta + kb_;
+ j[r] = pder*cos_theta + kc_;
+ double derj = -sin(theta)*(2.*pder - kb_);
+
+ dd0 *= derj;
+ dd1 *= derj;
+ dd2 *= derj;
+
+ if(getDoScore()) setCalcData(r, j[r]);
+ deriv[a0] = dd0;
+ deriv[a0+1] = -dd0;
+ deriv[a0+2] = dd1;
+ deriv[a0+3] = -dd1;
+ deriv[a0+4] = dd2;
+ deriv[a0+5] = -dd2;
}
}
@@ -376,22 +354,43 @@ void JCoupling::calculate() {
/* calculate final derivatives */
Tensor virial;
Value* val=getPntrToComponent("score");
- for (unsigned r = 0; r < (ncoupl_ * 6); r += 6) {
- const unsigned index = r / 6;
- setAtomsDerivatives(val, r + 0, deriv[r+0]*getMetaDer(index));
- virial-=Tensor(getPosition(r+0), deriv[r+0]*getMetaDer(index));
- setAtomsDerivatives(val, r + 1, deriv[r+1]*getMetaDer(index));
- virial-=Tensor(getPosition(r+1), deriv[r+1]*getMetaDer(index));
- setAtomsDerivatives(val, r + 2, deriv[r+2]*getMetaDer(index));
- virial-=Tensor(getPosition(r+2), deriv[r+2]*getMetaDer(index));
- setAtomsDerivatives(val, r + 3, deriv[r+3]*getMetaDer(index));
- virial-=Tensor(getPosition(r+3), deriv[r+3]*getMetaDer(index));
- setAtomsDerivatives(val, r + 4, deriv[r+4]*getMetaDer(index));
- virial-=Tensor(getPosition(r+4), deriv[r+4]*getMetaDer(index));
- setAtomsDerivatives(val, r + 5, deriv[r+5]*getMetaDer(index));
- virial-=Tensor(getPosition(r+5), deriv[r+5]*getMetaDer(index));
+ for (unsigned r=0; r<ncoupl_; r++) {
+ const unsigned a0 = 6*r;
+ setAtomsDerivatives(val, a0, deriv[a0]*getMetaDer(r));
+ setAtomsDerivatives(val, a0+1, deriv[a0+1]*getMetaDer(r));
+ setAtomsDerivatives(val, a0+2, deriv[a0+2]*getMetaDer(r));
+ setAtomsDerivatives(val, a0+3, deriv[a0+3]*getMetaDer(r));
+ setAtomsDerivatives(val, a0+4, deriv[a0+4]*getMetaDer(r));
+ setAtomsDerivatives(val, a0+5, deriv[a0+5]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0), deriv[a0]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0+1), deriv[a0+1]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0+2), deriv[a0+2]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0+3), deriv[a0+3]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0+4), deriv[a0+4]*getMetaDer(r));
+ virial-=Tensor(getPosition(a0+5), deriv[a0+5]*getMetaDer(r));
}
setBoxDerivatives(val, virial);
+ } else {
+ for (unsigned r=0; r<ncoupl_; r++) {
+ const unsigned a0 = 6*r;
+ string num; Tools::convert(r,num);
+ Value* val=getPntrToComponent("j_"+num);
+ val->set(j[r]);
+ setAtomsDerivatives(val, a0, deriv[a0]);
+ setAtomsDerivatives(val, a0+1, deriv[a0+1]);
+ setAtomsDerivatives(val, a0+2, deriv[a0+2]);
+ setAtomsDerivatives(val, a0+3, deriv[a0+3]);
+ setAtomsDerivatives(val, a0+4, deriv[a0+4]);
+ setAtomsDerivatives(val, a0+5, deriv[a0+5]);
+ Tensor virial;
+ virial-=Tensor(getPosition(a0), deriv[a0]);
+ virial-=Tensor(getPosition(a0+1), deriv[a0+1]);
+ virial-=Tensor(getPosition(a0+2), deriv[a0+2]);
+ virial-=Tensor(getPosition(a0+3), deriv[a0+3]);
+ virial-=Tensor(getPosition(a0+4), deriv[a0+4]);
+ virial-=Tensor(getPosition(a0+5), deriv[a0+5]);
+ setBoxDerivatives(val, virial);
+ }
}
}
diff --git a/src/isdb/RDC.cpp b/src/isdb/RDC.cpp
index d41e3198b..735a4a675 100644
--- a/src/isdb/RDC.cpp
+++ b/src/isdb/RDC.cpp
@@ -427,9 +427,7 @@ void RDC::calculate()
vector<Vector> dRDC(N/2, Vector{0.,0.,0.});
/* RDC Calculations and forces */
- const double omp_dummy = 0.0;
- const unsigned nt = OpenMP::getGoodNumThreads(&omp_dummy, N / 2);
- #pragma omp parallel num_threads(nt)
+ #pragma omp parallel num_threads(OpenMP::getNumThreads())
{
#pragma omp for
for(unsigned r=0; r<N; r+=2)
--
GitLab