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index ef3edf28c2a3052e3e33c507f0961e87f25a70ce..274ea13b8d85c9346515176be5a0f4394a2a8528 100644
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index ef3edf28c2a3052e3e33c507f0961e87f25a70ce..274ea13b8d85c9346515176be5a0f4394a2a8528 100644
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diff --git a/regtest/basic/rt45-mpi/atom_forces.2.reference b/regtest/basic/rt45-mpi/atom_forces.2.reference
index 02f8aa81e5b438d2ac4cb693df97504b6c05f58c..248aade5fbce2920b7332f8724e3ed9cb7aa5c8a 100644
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diff --git a/regtest/basic/rt45-mpi/atom_forces.3.reference b/regtest/basic/rt45-mpi/atom_forces.3.reference
index 02f8aa81e5b438d2ac4cb693df97504b6c05f58c..248aade5fbce2920b7332f8724e3ed9cb7aa5c8a 100644
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diff --git a/regtest/basic/rt45/atom_forces.reference b/regtest/basic/rt45/atom_forces.reference
index e04ef143818b2968b7a411b6216cd5788ea8b9e2..984672caaa512d5add525eb9a8ac55465f7108d9 100644
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diff --git a/regtest/basic/rt45/colvar.reference b/regtest/basic/rt45/colvar.reference
index 0272599a0c21c8262b19a879147aa4c472f28d5d..e2525d14f5f60852a8ddb66a2740634df3c9cad7 100644
--- a/regtest/basic/rt45/colvar.reference
+++ b/regtest/basic/rt45/colvar.reference
@@ -1,2 +1,2 @@
-#! 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+#! FIELDS time csa cs.ca_1 cs.ca_2 cs.ca_3 cs.ca_4 cs.ca_5 cs.ca_6 cs.ca_7 cs.ca_8 cs.ca_9 cs.ca_10 cs.ca_11 cs.ca_12 cs.ca_13 cs.ca_14 cs.ca_15 cs.ca_16 cs.ca_17 cs.ca_18 cs.ca_19 cs.ca_20 cs.ca_21 cs.ca_22 cs.ca_23 cs.ca_24 cs.ca_25 cs.ca_26 cs.ca_27 cs.ca_28 cs.ca_29 cs.ca_30 cs.ca_31 cs.ca_32 cs.ca_33 cs.ca_34 cs.ca_35 cs.ca_36 cs.ca_37 cs.ca_38 cs.ca_39 cs.ca_40 cs.ca_41 cs.ca_42 cs.ca_43 cs.ca_44 cs.ca_45 cs.ca_46 cs.ca_47 cs.ca_48 cs.ca_49 cs.ca_50 cs.ca_52 cs.ca_53 cs.ca_54 cs.ca_55 cs.ca_56 cs.ca_57 cs.ca_58 cs.ca_59 cs.ca_60 cs.ca_62 cs.ca_63 cs.ca_64 cs.ca_65 cs.ca_66 cs.ca_67 cs.ca_68 cs.ca_69 cs.ca_70 cs.ca_71 cs.ca_72 cs.ca_73 cs.ca_74 cs.ca_75 cs.ca_76 cs.ca_77 cs.ca_78 cs.ca_79 cs.ca_80 cs.ca_81 cs.ca_82 cs.ca_83 cs.ca_84 cs.ca_85 cs.ca_86 cs.ca_87 cs.ca_88 cs.ca_89 cs.ca_90 cs.ca_91 cs.ca_92 cs.ca_93 cs.ca_94 cs.ca_95 cs.ca_96 cs.ca_97 cs.ca_98 cs.ca_99 cs.ca_100 cs.ca_101 cs.ca_102 cs.ca_103 cs.ca_104 cs.ca_105 cs.ca_106 cs.ca_107 cs.ca_108 cs.ca_109 cs.ca_110 cs.ca_111 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cs.hn_162 cs.hn_163 cs.hn_166 cs.hn_170 cs.hn_171 cs.hn_172 cs.hn_173 cs.hn_174 cs.nh_1 cs.nh_2 cs.nh_4 cs.nh_5 cs.nh_6 cs.nh_7 cs.nh_8 cs.nh_9 cs.nh_10 cs.nh_11 cs.nh_12 cs.nh_13 cs.nh_14 cs.nh_16 cs.nh_17 cs.nh_18 cs.nh_19 cs.nh_20 cs.nh_21 cs.nh_22 cs.nh_23 cs.nh_24 cs.nh_25 cs.nh_26 cs.nh_27 cs.nh_28 cs.nh_30 cs.nh_31 cs.nh_32 cs.nh_33 cs.nh_34 cs.nh_35 cs.nh_36 cs.nh_37 cs.nh_38 cs.nh_39 cs.nh_40 cs.nh_41 cs.nh_42 cs.nh_43 cs.nh_44 cs.nh_45 cs.nh_46 cs.nh_47 cs.nh_48 cs.nh_49 cs.nh_50 cs.nh_52 cs.nh_53 cs.nh_54 cs.nh_55 cs.nh_56 cs.nh_58 cs.nh_59 cs.nh_60 cs.nh_62 cs.nh_63 cs.nh_64 cs.nh_65 cs.nh_66 cs.nh_67 cs.nh_68 cs.nh_69 cs.nh_70 cs.nh_71 cs.nh_72 cs.nh_73 cs.nh_74 cs.nh_75 cs.nh_76 cs.nh_77 cs.nh_78 cs.nh_79 cs.nh_80 cs.nh_81 cs.nh_82 cs.nh_83 cs.nh_84 cs.nh_85 cs.nh_86 cs.nh_87 cs.nh_88 cs.nh_89 cs.nh_90 cs.nh_91 cs.nh_92 cs.nh_93 cs.nh_95 cs.nh_96 cs.nh_97 cs.nh_98 cs.nh_99 cs.nh_102 cs.nh_103 cs.nh_105 cs.nh_106 cs.nh_107 cs.nh_108 cs.nh_109 cs.nh_110 cs.nh_111 cs.nh_112 cs.nh_113 cs.nh_115 cs.nh_116 cs.nh_117 cs.nh_118 cs.nh_119 cs.nh_120 cs.nh_121 cs.nh_122 cs.nh_123 cs.nh_124 cs.nh_126 cs.nh_127 cs.nh_128 cs.nh_129 cs.nh_130 cs.nh_131 cs.nh_132 cs.nh_133 cs.nh_134 cs.nh_135 cs.nh_136 cs.nh_137 cs.nh_138 cs.nh_139 cs.nh_140 cs.nh_141 cs.nh_142 cs.nh_143 cs.nh_144 cs.nh_145 cs.nh_146 cs.nh_147 cs.nh_148 cs.nh_149 cs.nh_150 cs.nh_151 cs.nh_152 cs.nh_153 cs.nh_154 cs.nh_155 cs.nh_156 cs.nh_157 cs.nh_158 cs.nh_159 cs.nh_161 cs.nh_162 cs.nh_163 cs.nh_166 cs.nh_170 cs.nh_171 cs.nh_172 cs.nh_173 cs.nh_174
+ 0.000000 1013.0814 62.0730 52.3706 64.4141 59.7876 60.6895 56.4612 56.0177 54.5460 59.4574 51.2386 61.2705 54.6279 44.4008 53.6066 62.8793 55.2506 44.2748 54.7176 60.9648 55.9357 56.8561 55.1100 53.3832 57.3599 52.2858 55.6170 57.6320 53.6237 64.1859 59.1146 66.8504 55.7816 59.1297 55.0358 60.1082 58.8098 53.1024 56.0514 62.1973 63.4745 45.1798 59.3758 56.6716 44.5722 54.6005 44.9704 56.6053 59.5694 45.0356 60.4508 58.9297 47.1719 55.0006 59.9820 60.2707 62.1040 45.2081 57.6841 53.4727 55.3544 42.8480 42.5401 54.1793 54.6083 62.7617 55.5675 46.0565 52.5086 44.6131 62.5572 46.5933 45.1529 55.6627 56.6477 61.8732 55.7690 42.8481 59.9596 53.4032 54.6849 55.3881 56.1838 57.8858 52.5569 57.1622 64.5357 52.4396 54.6890 47.4524 62.0883 44.6830 62.0633 47.0488 59.8558 53.1051 56.3402 52.8115 53.3327 51.0332 50.5402 42.9157 62.4401 54.7638 59.5683 53.4703 44.6323 56.9864 57.1090 56.4832 54.5707 58.8601 60.8052 50.6850 58.2295 58.9436 59.6869 62.1288 56.3130 55.7668 45.6907 54.5937 46.7158 61.6273 62.6807 57.4521 44.6169 54.1529 63.3919 57.6454 54.4584 45.2619 58.4232 55.3268 62.9283 65.4154 59.9676 54.0022 57.6069 57.9718 57.9466 57.2478 43.3471 55.5671 60.0078 54.7207 44.1864 56.3142 59.1332 57.8378 53.6647 56.1680 60.7657 59.6687 60.7829 51.6378 51.7308 44.0697 55.4698 53.8065 56.7803 54.2518 53.5152 42.7173 34.2935 38.9560 71.7692 34.8105 42.2815 42.6475 39.8615 21.4641 34.0953 38.3343 31.3004 43.6637 32.1270 34.0910 65.4808 42.5996 32.8106 43.4993 37.4648 18.2173 39.0665 33.9571 42.3417 31.5823 68.1929 18.4252 29.1053 37.8818 39.6420 30.5441 18.7745 41.5872 63.1815 68.7831 29.3328 30.2940 40.9597 39.1193 30.4894 64.3028 35.9551 32.1672 41.9340 33.8120 39.1239 38.6120 31.7078 39.5737 69.6233 35.1305 65.8679 37.9439 29.6274 36.1361 42.1595 30.7558 40.4338 31.0274 42.1341 40.1402 42.9262 35.9847 71.0143 43.1202 65.8522 32.5358 18.9062 36.3856 69.8388 38.8160 43.1795 42.1614 69.1089 21.0225 32.4566 69.0535 29.7293 28.4007 40.7144 40.0883 35.0383 34.0604 31.3944 42.0017 35.3679 31.5927 33.6763 32.0540 31.2283 38.1079 31.1414 29.1736 18.4045 32.6333 29.8872 29.9568 38.5282 66.6852 28.9446 38.8032 31.8673 69.4445 63.3758 35.8764 32.2697 71.7768 19.5416 44.0420 45.3093 65.5461 39.6253 44.2620 41.4544 19.3536 8.3957 8.1850 8.6174 8.4311 8.4698 9.4172 9.4357 9.3422 9.2058 8.5830 9.3774 7.9916 7.7049 9.1777 7.8817 8.2137 8.8237 8.1913 9.2700 9.0401 8.5157 8.8467 8.1997 7.7400 8.0808 8.9451 9.5505 8.2110 7.6817 8.0431 7.6380 8.4804 8.0247 7.6566 7.9399 7.5730 7.4158 7.9819 8.1001 7.6811 6.8588 8.2227 8.0768 7.7986 9.0459 8.6425 8.9603 7.9167 7.6702 9.1136 9.0895 9.7480 8.3978 8.3262 9.4120 8.3649 8.2580 9.6062 7.4950 7.7444 8.4156 8.0758 7.9342 9.1375 8.1636 8.4142 8.3072 6.5553 8.3238 8.6894 7.7238 7.5063 8.9386 7.9572 8.5430 9.4437 8.7465 9.0710 7.9079 8.1600 7.5841 8.3451 8.5533 9.7117 8.2717 8.0202 9.4400 7.4334 8.0380 8.1838 8.7479 8.7010 7.7943 9.4019 8.4863 7.5692 8.4988 8.5786 8.1206 8.5501 9.1860 8.8830 8.9938 8.0680 8.4629 8.3741 8.3597 7.9878 7.3238 7.9658 8.9112 7.6021 8.5525 8.2974 8.5990 8.8953 7.1499 8.7190 9.2615 8.7506 7.9448 8.7722 8.1897 8.1964 7.7856 7.8119 8.0917 7.8036 7.5600 8.2220 7.7435 8.1129 7.5616 8.5914 8.7952 8.1160 8.3918 8.0326 8.6030 9.2801 7.7925 8.6205 8.8916 8.5474 8.4714 8.8153 8.1732 6.4789 8.4998 8.5258 8.2121 8.9398 8.6149 7.0899 8.0692 8.3545 116.6917 121.9061 114.8210 119.9072 121.5679 121.6885 130.2137 125.6218 130.5292 122.4966 126.2649 109.6861 120.4035 126.1071 106.7697 122.4389 121.7302 117.9992 121.6864 124.5624 124.7408 122.5229 126.5565 119.2434 118.2687 120.1211 120.3845 120.9808 121.9289 120.6255 117.5547 119.4492 116.7121 119.1615 119.0706 116.5967 107.6052 109.7047 121.1808 119.2694 109.3030 112.2763 103.9378 115.8001 126.7133 115.9155 120.1166 125.7753 114.6917 122.0587 125.3996 129.2847 112.5521 120.4718 115.2389 126.9213 109.2366 109.7863 123.1087 117.5304 111.6851 119.2766 109.9262 113.6248 107.2724 110.6063 113.5361 113.1287 121.9704 115.4866 113.5072 115.6137 107.4064 123.0130 114.1355 117.5177 118.8653 123.1015 126.3749 117.0123 117.7268 123.3323 121.2933 121.6426 115.4662 109.2846 111.8716 112.0048 118.4938 125.8526 120.0810 123.2486 121.4652 110.8560 121.4476 113.0542 121.9194 110.3623 113.8371 123.4559 122.0497 117.4059 119.6587 116.4098 122.5613 125.3714 114.8163 126.9769 116.0347 120.5567 124.5869 111.9776 118.9669 121.5854 128.5910 121.6831 106.8839 121.7132 125.4271 128.3934 117.8734 111.0565 119.3786 116.2950 118.4535 122.6227 119.6257 121.3351 117.0224 114.4115 116.4048 116.7356 104.7579 113.5644 124.0207 117.2110 109.6830 122.4882 115.3622 116.3337 118.3502 122.7588 129.0088 117.9083 122.6277 126.7317 113.0749 107.3157 125.3176 123.5251 115.4580 120.3197 117.9884 114.7198 124.3792 107.8476
diff --git a/regtest/basic/rt45/plumed.dat b/regtest/basic/rt45/plumed.dat
index f6897bcc198cfe2856d1e21bb78b05ec2e12b9c8..e044a22cda9d016f27757e0be850f097d7058f1e 100644
--- a/regtest/basic/rt45/plumed.dat
+++ b/regtest/basic/rt45/plumed.dat
@@ -9,8 +9,11 @@ RESTRAINT ARG=st.sqdevsum,ste.corr AT=0,1 KAPPA=0,0 SLOPE=1,1
DUMPFORCES ARG=(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) FILE=forces
-PRINT ARG=(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) STRIDE=1 FILE=colvar FMT=%8.4f
+csa: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT
+RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0
+
+PRINT ARG=csa,(cs\.ca_.*),(cs\.cb_.*),(cs\.hn_.*),(cs\.nh_.*) STRIDE=1 FILE=colvar FMT=%8.4f
PRINT ARG=ens.* STRIDE=1 FILE=ecolvar FMT=%8.4f
-#csn: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOEXP NOPBC NUMERICAL_DERIVATIVES
-#DUMPDERIVATIVES ARG=cs.ca_4,csn.ca_4 FILE=derivatives1 FMT=%8.2f STRIDE=1
+#csn: CS2BACKBONE ATOMS=1-2612 NRES=176 DATA=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT NUMERICAL_DERIVATIVES
+#DUMPDERIVATIVES ARG=csa,csn FILE=derivatives1 FMT=%8.2f STRIDE=1
diff --git a/regtest/basic/rt75/COLVAR.reference b/regtest/basic/rt75/COLVAR.reference
new file mode 100644
index 0000000000000000000000000000000000000000..20d901b41e440dde3085298d7489bda2bd44f935
--- /dev/null
+++ b/regtest/basic/rt75/COLVAR.reference
@@ -0,0 +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
+ 0.012000 -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
diff --git a/regtest/basic/rt75/Makefile b/regtest/basic/rt75/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt75/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt75/config b/regtest/basic/rt75/config
new file mode 100644
index 0000000000000000000000000000000000000000..77a86251071317f00a4dc61e886434f37a314c16
--- /dev/null
+++ b/regtest/basic/rt75/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc"
diff --git a/regtest/basic/rt75/deriv-jccg.reference b/regtest/basic/rt75/deriv-jccg.reference
new file mode 100644
index 0000000000000000000000000000000000000000..da612488d72c9657ecd1820f812f48062ebb46dd
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jccg.reference
@@ -0,0 +1,163 @@
+#! FIELDS time parameter jccg.j_0 djccg.j_0
+ 0.000000 0 -7.114 -7.114
+ 0.000000 1 6.216 6.216
+ 0.000000 2 2.724 2.724
+ 0.000000 3 7.114 7.114
+ 0.000000 4 -6.216 -6.216
+ 0.000000 5 -2.724 -2.724
+ 0.000000 6 4.456 4.456
+ 0.000000 7 -2.409 -2.409
+ 0.000000 8 4.336 4.336
+ 0.000000 9 -4.456 -4.456
+ 0.000000 10 2.409 2.409
+ 0.000000 11 -4.336 -4.336
+ 0.000000 12 -2.712 -2.712
+ 0.000000 13 -0.431 -0.431
+ 0.000000 14 -10.358 -10.358
+ 0.000000 15 2.712 2.712
+ 0.000000 16 0.431 0.431
+ 0.000000 17 10.358 10.358
+ 0.000000 18 -0.585 -0.585
+ 0.000000 19 0.245 0.245
+ 0.000000 20 -0.861 -0.861
+ 0.000000 21 0.245 0.245
+ 0.000000 22 0.009 0.009
+ 0.000000 23 0.813 0.813
+ 0.000000 24 -0.861 -0.861
+ 0.000000 25 0.813 0.813
+ 0.000000 26 0.576 0.576
+ 0.004000 0 -7.871 -7.871
+ 0.004000 1 6.048 6.048
+ 0.004000 2 5.941 5.941
+ 0.004000 3 7.871 7.871
+ 0.004000 4 -6.048 -6.048
+ 0.004000 5 -5.941 -5.941
+ 0.004000 6 7.114 7.113
+ 0.004000 7 -5.065 -5.065
+ 0.004000 8 1.739 1.739
+ 0.004000 9 -7.114 -7.113
+ 0.004000 10 5.065 5.065
+ 0.004000 11 -1.739 -1.739
+ 0.004000 12 -8.140 -8.140
+ 0.004000 13 5.454 5.454
+ 0.004000 14 -8.030 -8.030
+ 0.004000 15 8.140 8.140
+ 0.004000 16 -5.454 -5.454
+ 0.004000 17 8.030 8.030
+ 0.004000 18 -0.994 -0.994
+ 0.004000 19 0.714 0.714
+ 0.004000 20 -0.140 -0.140
+ 0.004000 21 0.714 0.714
+ 0.004000 22 -0.508 -0.508
+ 0.004000 23 0.187 0.187
+ 0.004000 24 -0.140 -0.140
+ 0.004000 25 0.187 0.187
+ 0.004000 26 1.502 1.502
+ 0.008000 0 -7.408 -7.408
+ 0.008000 1 8.224 8.224
+ 0.008000 2 4.889 4.889
+ 0.008000 3 7.408 7.408
+ 0.008000 4 -8.224 -8.224
+ 0.008000 5 -4.889 -4.889
+ 0.008000 6 6.279 6.279
+ 0.008000 7 -4.652 -4.652
+ 0.008000 8 3.829 3.829
+ 0.008000 9 -6.279 -6.279
+ 0.008000 10 4.652 4.652
+ 0.008000 11 -3.829 -3.829
+ 0.008000 12 -7.173 -7.173
+ 0.008000 13 3.434 3.434
+ 0.008000 14 -10.838 -10.838
+ 0.008000 15 7.173 7.173
+ 0.008000 16 -3.434 -3.434
+ 0.008000 17 10.838 10.838
+ 0.008000 18 -0.938 -0.938
+ 0.008000 19 0.736 0.736
+ 0.008000 20 -0.429 -0.429
+ 0.008000 21 0.736 0.736
+ 0.008000 22 -0.445 -0.445
+ 0.008000 23 0.796 0.796
+ 0.008000 24 -0.429 -0.429
+ 0.008000 25 0.796 0.796
+ 0.008000 26 1.383 1.383
+ 0.012000 0 -8.237 -8.237
+ 0.012000 1 6.666 6.666
+ 0.012000 2 5.429 5.429
+ 0.012000 3 8.237 8.237
+ 0.012000 4 -6.666 -6.666
+ 0.012000 5 -5.429 -5.429
+ 0.012000 6 6.461 6.461
+ 0.012000 7 -4.398 -4.398
+ 0.012000 8 2.129 2.129
+ 0.012000 9 -6.461 -6.461
+ 0.012000 10 4.398 4.398
+ 0.012000 11 -2.129 -2.129
+ 0.012000 12 -7.592 -7.592
+ 0.012000 13 4.303 4.303
+ 0.012000 14 -9.149 -9.149
+ 0.012000 15 7.592 7.592
+ 0.012000 16 -4.303 -4.303
+ 0.012000 17 9.149 9.149
+ 0.012000 18 -1.049 -1.049
+ 0.012000 19 0.715 0.715
+ 0.012000 20 -0.340 -0.340
+ 0.012000 21 0.715 0.715
+ 0.012000 22 -0.460 -0.460
+ 0.012000 23 0.442 0.442
+ 0.012000 24 -0.340 -0.340
+ 0.012000 25 0.442 0.442
+ 0.012000 26 1.509 1.509
+ 0.016000 0 -7.845 -7.845
+ 0.016000 1 5.079 5.079
+ 0.016000 2 6.238 6.238
+ 0.016000 3 7.845 7.845
+ 0.016000 4 -5.079 -5.079
+ 0.016000 5 -6.238 -6.238
+ 0.016000 6 7.501 7.501
+ 0.016000 7 -3.999 -3.999
+ 0.016000 8 0.035 0.035
+ 0.016000 9 -7.501 -7.501
+ 0.016000 10 3.999 3.999
+ 0.016000 11 -0.035 -0.035
+ 0.016000 12 -8.873 -8.873
+ 0.016000 13 3.838 3.838
+ 0.016000 14 -6.291 -6.291
+ 0.016000 15 8.873 8.873
+ 0.016000 16 -3.838 -3.838
+ 0.016000 17 6.291 6.291
+ 0.016000 18 -1.098 -1.098
+ 0.016000 19 0.600 0.600
+ 0.016000 20 0.097 0.097
+ 0.016000 21 0.600 0.600
+ 0.016000 22 -0.299 -0.299
+ 0.016000 23 0.147 0.147
+ 0.016000 24 0.097 0.097
+ 0.016000 25 0.147 0.147
+ 0.016000 26 1.397 1.397
+ 0.020000 0 -7.127 -7.127
+ 0.020000 1 6.138 6.138
+ 0.020000 2 6.593 6.593
+ 0.020000 3 7.127 7.127
+ 0.020000 4 -6.138 -6.138
+ 0.020000 5 -6.593 -6.593
+ 0.020000 6 6.524 6.524
+ 0.020000 7 -5.474 -5.474
+ 0.020000 8 -0.365 -0.365
+ 0.020000 9 -6.524 -6.524
+ 0.020000 10 5.474 5.474
+ 0.020000 11 0.365 0.365
+ 0.020000 12 -7.467 -7.467
+ 0.020000 13 6.096 6.096
+ 0.020000 14 -6.193 -6.193
+ 0.020000 15 7.467 7.467
+ 0.020000 16 -6.096 -6.096
+ 0.020000 17 6.193 6.193
+ 0.020000 18 -0.840 -0.840
+ 0.020000 19 0.706 0.706
+ 0.020000 20 0.062 0.062
+ 0.020000 21 0.706 0.706
+ 0.020000 22 -0.591 -0.591
+ 0.020000 23 -0.016 -0.016
+ 0.020000 24 0.062 0.062
+ 0.020000 25 -0.016 -0.016
+ 0.020000 26 1.432 1.432
diff --git a/regtest/basic/rt75/deriv-jhahn.reference b/regtest/basic/rt75/deriv-jhahn.reference
new file mode 100644
index 0000000000000000000000000000000000000000..84bd74d21e497578c36ecf601f0238572fd864b1
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jhahn.reference
@@ -0,0 +1,811 @@
+#! FIELDS time parameter jhahn.j_0 jhahn.j_1 jhahn.j_2 jhahn.j_3 jhahn.j_4 jhahn.j_5 jhahn.j_6 djhahn.j_0 djhahn.j_1 djhahn.j_2 djhahn.j_3 djhahn.j_4 djhahn.j_5 djhahn.j_6
+ 0.000000 0 -47.834 0.000 0.000 0.000 0.000 0.000 0.000 -47.834 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 1 26.246 0.000 0.000 0.000 0.000 0.000 0.000 26.246 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 2 -25.698 0.000 0.000 0.000 0.000 0.000 0.000 -25.698 0.000 0.000 0.000 0.000 0.000 -0.000
+ 0.000000 3 47.834 0.000 0.000 0.000 0.000 0.000 0.000 47.834 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 4 -26.246 0.000 0.000 0.000 0.000 0.000 0.000 -26.246 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 5 25.698 0.000 0.000 0.000 0.000 0.000 0.000 25.698 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 6 -11.406 0.000 0.000 0.000 0.000 0.000 0.000 -11.406 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 7 1.200 0.000 0.000 0.000 0.000 0.000 0.000 1.200 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 8 -0.140 0.000 0.000 0.000 0.000 0.000 0.000 -0.140 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 9 11.406 0.000 0.000 0.000 0.000 0.000 0.000 11.406 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 10 -1.200 0.000 0.000 0.000 0.000 0.000 0.000 -1.200 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 11 0.140 0.000 0.000 0.000 0.000 0.000 0.000 0.140 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 12 62.744 0.000 0.000 0.000 0.000 0.000 0.000 62.744 0.000 0.000 0.000 0.000 0.000 0.000
+ 0.000000 13 -22.974 0.000 0.000 0.000 0.000 0.000 0.000 -22.974 0.000 0.000 0.000 0.000 0.000 0.000
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+ 0.020000 122 0.000 0.000 0.000 0.000 0.000 0.000 12.108 0.000 0.000 0.000 0.000 0.000 0.000 12.108
+ 0.020000 123 0.000 0.000 0.000 0.000 0.000 0.000 2.594 0.000 0.000 0.000 0.000 0.000 0.000 2.594
+ 0.020000 124 0.000 0.000 0.000 0.000 0.000 0.000 15.526 0.000 0.000 0.000 0.000 0.000 0.000 15.526
+ 0.020000 125 0.000 0.000 0.000 0.000 0.000 0.000 -12.108 0.000 0.000 0.000 0.000 0.000 0.000 -12.108
+ 0.020000 126 0.893 0.346 0.288 -0.347 -0.062 0.329 -0.028 0.893 0.346 0.288 -0.347 -0.062 0.329 -0.028
+ 0.020000 127 -0.187 0.289 0.196 -0.356 -0.004 -0.451 0.082 -0.187 0.289 0.196 -0.356 -0.004 -0.451 0.082
+ 0.020000 128 -0.499 0.097 0.134 0.357 -0.240 0.143 -0.323 -0.499 0.097 0.134 0.357 -0.240 0.143 -0.323
+ 0.020000 129 -0.187 0.289 0.196 -0.356 -0.004 -0.451 0.082 -0.187 0.289 0.196 -0.356 -0.004 -0.451 0.082
+ 0.020000 130 -0.592 -0.215 0.133 0.712 0.019 -0.249 0.689 -0.592 -0.215 0.133 0.712 0.019 -0.249 0.689
+ 0.020000 131 0.710 0.349 0.087 0.307 0.122 0.156 -0.744 0.710 0.349 0.087 0.307 0.122 0.156 -0.744
+ 0.020000 132 -0.499 0.097 0.134 0.357 -0.240 0.143 -0.323 -0.499 0.097 0.134 0.357 -0.240 0.143 -0.323
+ 0.020000 133 0.710 0.349 0.087 0.307 0.122 0.156 -0.744 0.710 0.349 0.087 0.307 0.122 0.156 -0.744
+ 0.020000 134 -0.301 -0.131 -0.421 -0.364 0.043 -0.081 -0.661 -0.301 -0.131 -0.421 -0.364 0.043 -0.081 -0.661
diff --git a/regtest/basic/rt75/deriv-jhan.reference b/regtest/basic/rt75/deriv-jhan.reference
new file mode 100644
index 0000000000000000000000000000000000000000..e597f5f22b25e63650aa128b1364175facbf9b2f
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jhan.reference
@@ -0,0 +1,595 @@
+#! FIELDS time parameter jhan.j_0 jhan.j_1 jhan.j_2 jhan.j_3 jhan.j_4 djhan.j_0 djhan.j_1 djhan.j_2 djhan.j_3 djhan.j_4
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+ 0.000000 2 0.170 0.000 0.000 0.000 0.000 0.170 0.000 0.000 0.000 0.000
+ 0.000000 3 -0.316 0.000 0.000 0.000 0.000 -0.316 0.000 0.000 0.000 0.000
+ 0.000000 4 0.173 0.000 0.000 0.000 0.000 0.173 0.000 0.000 0.000 0.000
+ 0.000000 5 -0.170 0.000 0.000 0.000 0.000 -0.170 0.000 0.000 0.000 0.000
+ 0.000000 6 0.075 0.000 0.000 0.000 0.000 0.075 0.000 0.000 0.000 0.000
+ 0.000000 7 -0.008 0.000 0.000 0.000 0.000 -0.008 0.000 0.000 0.000 0.000
+ 0.000000 8 0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000
+ 0.000000 9 -0.075 0.000 0.000 0.000 0.000 -0.075 0.000 0.000 0.000 0.000
+ 0.000000 10 0.008 0.000 0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
+ 0.000000 11 -0.001 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000
+ 0.000000 12 -0.415 0.000 0.000 0.000 0.000 -0.415 0.000 0.000 0.000 0.000
+ 0.000000 13 0.152 0.000 0.000 0.000 0.000 0.152 0.000 0.000 0.000 0.000
+ 0.000000 14 -0.133 0.000 0.000 0.000 0.000 -0.133 0.000 0.000 0.000 0.000
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+ 0.000000 16 -0.152 0.000 0.000 0.000 0.000 -0.152 0.000 0.000 0.000 0.000
+ 0.000000 17 0.133 0.000 0.000 0.000 0.000 0.133 0.000 0.000 0.000 0.000
+ 0.000000 18 0.000 3.408 0.000 0.000 0.000 0.000 3.408 0.000 0.000 0.000
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+ 0.000000 27 0.000 1.814 0.000 0.000 0.000 0.000 1.814 0.000 0.000 0.000
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+ 0.000000 30 0.000 0.956 0.000 0.000 0.000 0.000 0.956 0.000 0.000 0.000
+ 0.000000 31 0.000 5.710 0.000 0.000 0.000 0.000 5.710 0.000 0.000 0.000
+ 0.000000 32 0.000 8.179 0.000 0.000 0.000 0.000 8.179 0.000 0.000 0.000
+ 0.000000 33 0.000 -0.956 0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.000
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+ 0.000000 36 0.000 0.000 7.137 0.000 0.000 0.000 0.000 7.137 0.000 0.000
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+ 0.000000 92 0.007 0.282 -0.023 0.052 -0.082 0.007 0.282 -0.023 0.052 -0.082
+ 0.000000 93 -0.006 -0.056 0.025 -0.168 0.011 -0.006 -0.056 0.025 -0.168 0.011
+ 0.000000 94 -0.001 0.135 -0.036 -0.039 0.001 -0.001 0.135 -0.036 -0.039 0.001
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+ 0.020000 96 -0.040 0.046 0.072 0.078 -0.063 -0.040 0.046 0.072 0.078 -0.063
+ 0.020000 97 0.057 0.030 0.062 0.085 -0.146 0.057 0.030 0.062 0.085 -0.146
+ 0.020000 98 -0.024 -0.146 -0.073 -0.044 -0.130 -0.024 -0.146 -0.073 -0.044 -0.130
diff --git a/regtest/basic/rt75/deriv-jncg.reference b/regtest/basic/rt75/deriv-jncg.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7b604be3717d31962b16ae947445a32f998e614b
--- /dev/null
+++ b/regtest/basic/rt75/deriv-jncg.reference
@@ -0,0 +1,163 @@
+#! FIELDS time parameter jncg.j_0 djncg.j_0
+ 0.000000 0 0.233 0.233
+ 0.000000 1 0.037 0.037
+ 0.000000 2 0.890 0.890
+ 0.000000 3 -0.233 -0.233
+ 0.000000 4 -0.037 -0.037
+ 0.000000 5 -0.890 -0.890
+ 0.000000 6 -0.096 -0.096
+ 0.000000 7 0.491 0.491
+ 0.000000 8 -0.597 -0.597
+ 0.000000 9 0.096 0.096
+ 0.000000 10 -0.491 -0.491
+ 0.000000 11 0.597 0.597
+ 0.000000 12 -0.066 -0.066
+ 0.000000 13 -1.026 -1.026
+ 0.000000 14 0.216 0.216
+ 0.000000 15 0.066 0.066
+ 0.000000 16 1.026 1.026
+ 0.000000 17 -0.216 -0.216
+ 0.000000 18 0.005 0.005
+ 0.000000 19 0.031 0.031
+ 0.000000 20 0.005 0.005
+ 0.000000 21 0.031 0.031
+ 0.000000 22 0.026 0.026
+ 0.000000 23 0.109 0.109
+ 0.000000 24 0.005 0.005
+ 0.000000 25 0.109 0.109
+ 0.000000 26 -0.031 -0.031
+ 0.004000 0 -4.334 -4.334
+ 0.004000 1 2.904 2.904
+ 0.004000 2 -4.275 -4.275
+ 0.004000 3 4.334 4.334
+ 0.004000 4 -2.904 -2.904
+ 0.004000 5 4.275 4.275
+ 0.004000 6 3.250 3.250
+ 0.004000 7 -5.798 -5.798
+ 0.004000 8 2.816 2.816
+ 0.004000 9 -3.250 -3.250
+ 0.004000 10 5.798 5.798
+ 0.004000 11 -2.816 -2.816
+ 0.004000 12 -1.743 -1.743
+ 0.004000 13 7.838 7.838
+ 0.004000 14 -1.001 -1.001
+ 0.004000 15 1.743 1.743
+ 0.004000 16 -7.838 -7.838
+ 0.004000 17 1.001 1.001
+ 0.004000 18 -0.016 -0.016
+ 0.004000 19 -0.467 -0.467
+ 0.004000 20 -0.068 -0.068
+ 0.004000 21 -0.467 -0.467
+ 0.004000 22 0.140 0.140
+ 0.004000 23 -0.479 -0.479
+ 0.004000 24 -0.068 -0.068
+ 0.004000 25 -0.479 -0.479
+ 0.004000 26 -0.123 -0.123
+ 0.008000 0 -3.474 -3.474
+ 0.008000 1 1.663 1.663
+ 0.008000 2 -5.249 -5.249
+ 0.008000 3 3.474 3.474
+ 0.008000 4 -1.663 -1.663
+ 0.008000 5 5.249 5.249
+ 0.008000 6 2.225 2.225
+ 0.008000 7 -4.672 -4.672
+ 0.008000 8 4.440 4.440
+ 0.008000 9 -2.225 -2.225
+ 0.008000 10 4.672 4.672
+ 0.008000 11 -4.440 -4.440
+ 0.008000 12 -0.700 -0.700
+ 0.008000 13 7.095 7.095
+ 0.008000 14 -3.078 -3.078
+ 0.008000 15 0.700 0.700
+ 0.008000 16 -7.095 -7.095
+ 0.008000 17 3.078 3.078
+ 0.008000 18 -0.085 -0.085
+ 0.008000 19 -0.402 -0.402
+ 0.008000 20 0.004 0.004
+ 0.008000 21 -0.402 -0.402
+ 0.008000 22 -0.079 -0.079
+ 0.008000 23 -0.527 -0.527
+ 0.008000 24 0.004 0.004
+ 0.008000 25 -0.527 -0.527
+ 0.008000 26 0.163 0.163
+ 0.012000 0 -4.233 -4.233
+ 0.012000 1 2.399 2.399
+ 0.012000 2 -5.101 -5.101
+ 0.012000 3 4.233 4.233
+ 0.012000 4 -2.399 -2.399
+ 0.012000 5 5.101 5.101
+ 0.012000 6 3.325 3.325
+ 0.012000 7 -5.186 -5.186
+ 0.012000 8 4.310 4.310
+ 0.012000 9 -3.325 -3.325
+ 0.012000 10 5.186 5.186
+ 0.012000 11 -4.310 -4.310
+ 0.012000 12 -2.504 -2.504
+ 0.012000 13 7.580 7.580
+ 0.012000 14 -3.583 -3.583
+ 0.012000 15 2.504 2.504
+ 0.012000 16 -7.580 -7.580
+ 0.012000 17 3.583 3.583
+ 0.012000 18 0.009 0.009
+ 0.012000 19 -0.403 -0.403
+ 0.012000 20 0.047 0.047
+ 0.012000 21 -0.403 -0.403
+ 0.012000 22 -0.105 -0.105
+ 0.012000 23 -0.455 -0.455
+ 0.012000 24 0.047 0.047
+ 0.012000 25 -0.455 -0.455
+ 0.012000 26 0.096 0.096
+ 0.016000 0 -5.338 -5.338
+ 0.016000 1 2.309 2.309
+ 0.016000 2 -3.785 -3.785
+ 0.016000 3 5.338 5.338
+ 0.016000 4 -2.309 -2.309
+ 0.016000 5 3.785 3.785
+ 0.016000 6 4.525 4.525
+ 0.016000 7 -5.946 -5.946
+ 0.016000 8 2.773 2.773
+ 0.016000 9 -4.525 -4.525
+ 0.016000 10 5.946 5.946
+ 0.016000 11 -2.773 -2.773
+ 0.016000 12 -3.495 -3.495
+ 0.016000 13 8.297 8.297
+ 0.016000 14 -1.737 -1.737
+ 0.016000 15 3.495 3.495
+ 0.016000 16 -8.297 -8.297
+ 0.016000 17 1.737 1.737
+ 0.016000 18 0.095 0.095
+ 0.016000 19 -0.529 -0.529
+ 0.016000 20 0.014 0.014
+ 0.016000 21 -0.529 -0.529
+ 0.016000 22 -0.061 -0.061
+ 0.016000 23 -0.407 -0.407
+ 0.016000 24 0.014 0.014
+ 0.016000 25 -0.407 -0.407
+ 0.016000 26 -0.034 -0.034
+ 0.020000 0 -4.342 -4.342
+ 0.020000 1 3.545 3.545
+ 0.020000 2 -3.601 -3.601
+ 0.020000 3 4.342 4.342
+ 0.020000 4 -3.545 -3.545
+ 0.020000 5 3.601 3.601
+ 0.020000 6 2.580 2.580
+ 0.020000 7 -6.362 -6.362
+ 0.020000 8 2.065 2.065
+ 0.020000 9 -2.580 -2.580
+ 0.020000 10 6.362 6.362
+ 0.020000 11 -2.065 -2.065
+ 0.020000 12 -1.158 -1.158
+ 0.020000 13 8.587 8.587
+ 0.020000 14 -0.828 -0.828
+ 0.020000 15 1.158 1.158
+ 0.020000 16 -8.587 -8.587
+ 0.020000 17 0.828 0.828
+ 0.020000 18 -0.146 -0.146
+ 0.020000 19 -0.484 -0.484
+ 0.020000 20 -0.132 -0.132
+ 0.020000 21 -0.484 -0.484
+ 0.020000 22 0.265 0.265
+ 0.020000 23 -0.404 -0.404
+ 0.020000 24 -0.132 -0.132
+ 0.020000 25 -0.404 -0.404
+ 0.020000 26 -0.118 -0.118
diff --git a/regtest/basic/rt75/peptide.pdb b/regtest/basic/rt75/peptide.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..441ab3ba78f9407dab19493eeb338311af134f1d
--- /dev/null
+++ b/regtest/basic/rt75/peptide.pdb
@@ -0,0 +1,112 @@
+ATOM 1 N GLU 1 -0.130 2.450 -0.110 1.00 0.00
+ATOM 2 H1 GLU 1 -0.830 2.960 0.400 1.00 0.00
+ATOM 3 H2 GLU 1 0.640 2.250 0.490 1.00 0.00
+ATOM 4 H3 GLU 1 0.180 3.000 -0.890 1.00 0.00
+ATOM 5 CA GLU 1 -0.700 1.210 -0.600 1.00 0.00
+ATOM 6 HA GLU 1 -1.470 1.450 -1.190 1.00 0.00
+ATOM 7 CB GLU 1 0.360 0.470 -1.360 1.00 0.00
+ATOM 8 HB1 GLU 1 0.280 -0.480 -1.060 1.00 0.00
+ATOM 9 HB2 GLU 1 1.230 0.850 -1.020 1.00 0.00
+ATOM 10 CG GLU 1 0.470 0.440 -2.890 1.00 0.00
+ATOM 11 HG1 GLU 1 0.510 1.380 -3.230 1.00 0.00
+ATOM 12 HG2 GLU 1 -0.330 -0.020 -3.260 1.00 0.00
+ATOM 13 CD GLU 1 1.690 -0.270 -3.390 1.00 0.00
+ATOM 14 OE1 GLU 1 2.820 0.140 -3.020 1.00 0.00
+ATOM 15 OE2 GLU 1 1.480 -1.280 -4.120 1.00 0.00
+ATOM 16 C GLU 1 -1.220 0.340 0.540 1.00 0.00
+ATOM 17 O GLU 1 -0.520 -0.530 1.050 1.00 0.00
+ATOM 18 N GLY 2 -2.430 0.560 0.960 1.00 0.00
+ATOM 19 H GLY 2 -2.970 1.280 0.530 1.00 0.00
+ATOM 20 CA GLY 2 -3.000 -0.220 2.060 1.00 0.00
+ATOM 21 HA1 GLY 2 -2.420 -0.100 2.870 1.00 0.00
+ATOM 22 HA2 GLY 2 -3.000 -1.180 1.790 1.00 0.00
+ATOM 23 C GLY 2 -4.420 0.220 2.360 1.00 0.00
+ATOM 24 O GLY 2 -4.960 1.130 1.730 1.00 0.00
+ATOM 25 N ALA 3 -5.050 -0.390 3.320 1.00 0.00
+ATOM 26 H ALA 3 -4.590 -1.130 3.820 1.00 0.00
+ATOM 27 CA ALA 3 -6.420 -0.030 3.670 1.00 0.00
+ATOM 28 HA ALA 3 -6.410 0.930 3.960 1.00 0.00
+ATOM 29 CB ALA 3 -7.300 -0.190 2.470 1.00 0.00
+ATOM 30 HB1 ALA 3 -8.240 0.060 2.710 1.00 0.00
+ATOM 31 HB2 ALA 3 -6.970 0.410 1.740 1.00 0.00
+ATOM 32 HB3 ALA 3 -7.270 -1.140 2.160 1.00 0.00
+ATOM 33 C ALA 3 -6.940 -0.890 4.810 1.00 0.00
+ATOM 34 O ALA 3 -6.240 -1.760 5.330 1.00 0.00
+ATOM 35 N ALA 4 -8.150 -0.670 5.230 1.00 0.00
+ATOM 36 H ALA 4 -8.700 0.040 4.800 1.00 0.00
+ATOM 37 CA ALA 4 -8.720 -1.460 6.330 1.00 0.00
+ATOM 38 HA ALA 4 -8.730 -2.410 6.040 1.00 0.00
+ATOM 39 CB ALA 4 -7.860 -1.300 7.550 1.00 0.00
+ATOM 40 HB1 ALA 4 -8.250 -1.830 8.300 1.00 0.00
+ATOM 41 HB2 ALA 4 -6.940 -1.620 7.350 1.00 0.00
+ATOM 42 HB3 ALA 4 -7.830 -0.330 7.810 1.00 0.00
+ATOM 43 C ALA 4 -10.140 -1.020 6.630 1.00 0.00
+ATOM 44 O ALA 4 -10.680 -0.110 6.000 1.00 0.00
+ATOM 45 N TRP 5 -10.770 -1.630 7.590 1.00 0.00
+ATOM 46 H TRP 5 -10.310 -2.360 8.090 1.00 0.00
+ATOM 47 CA TRP 5 -12.150 -1.270 7.940 1.00 0.00
+ATOM 48 HA TRP 5 -12.140 -0.310 8.230 1.00 0.00
+ATOM 49 CB TRP 5 -13.020 -1.440 6.740 1.00 0.00
+ATOM 50 HB1 TRP 5 -13.680 -2.160 6.960 1.00 0.00
+ATOM 51 HB2 TRP 5 -12.430 -1.760 6.000 1.00 0.00
+ATOM 52 CG TRP 5 -13.820 -0.330 6.170 1.00 0.00
+ATOM 53 CD1 TRP 5 -13.700 0.200 4.910 1.00 0.00
+ATOM 54 HD1 TRP 5 -13.070 -0.120 4.210 1.00 0.00
+ATOM 55 NE1 TRP 5 -14.580 1.240 4.750 1.00 0.00
+ATOM 56 HE1 TRP 5 -14.690 1.790 3.930 1.00 0.00
+ATOM 57 CE2 TRP 5 -15.290 1.390 5.940 1.00 0.00
+ATOM 58 CZ2 TRP 5 -16.300 2.260 6.300 1.00 0.00
+ATOM 59 HZ2 TRP 5 -16.650 2.930 5.640 1.00 0.00
+ATOM 60 CH2 TRP 5 -16.810 2.190 7.580 1.00 0.00
+ATOM 61 HH2 TRP 5 -17.530 2.820 7.860 1.00 0.00
+ATOM 62 CZ3 TRP 5 -16.330 1.230 8.490 1.00 0.00
+ATOM 63 HZ3 TRP 5 -16.720 1.190 9.410 1.00 0.00
+ATOM 64 CE3 TRP 5 -15.340 0.350 8.140 1.00 0.00
+ATOM 65 HE3 TRP 5 -15.010 -0.330 8.800 1.00 0.00
+ATOM 66 CD2 TRP 5 -14.820 0.420 6.850 1.00 0.00
+ATOM 67 C TRP 5 -12.660 -2.130 9.090 1.00 0.00
+ATOM 68 O TRP 5 -11.960 -2.990 9.610 1.00 0.00
+ATOM 69 N ALA 6 -13.870 -1.910 9.500 1.00 0.00
+ATOM 70 H ALA 6 -14.420 -1.200 9.060 1.00 0.00
+ATOM 71 CA ALA 6 -14.440 -2.690 10.600 1.00 0.00
+ATOM 72 HA ALA 6 -14.450 -3.650 10.320 1.00 0.00
+ATOM 73 CB ALA 6 -13.590 -2.520 11.820 1.00 0.00
+ATOM 74 HB1 ALA 6 -13.970 -3.050 12.580 1.00 0.00
+ATOM 75 HB2 ALA 6 -12.660 -2.850 11.620 1.00 0.00
+ATOM 76 HB3 ALA 6 -13.550 -1.560 12.070 1.00 0.00
+ATOM 77 C ALA 6 -15.870 -2.260 10.900 1.00 0.00
+ATOM 78 O ALA 6 -16.410 -1.360 10.260 1.00 0.00
+ATOM 79 N ALA 7 -16.500 -2.870 11.860 1.00 0.00
+ATOM 80 H ALA 7 -16.030 -3.590 12.370 1.00 0.00
+ATOM 81 CA ALA 7 -17.870 -2.510 12.210 1.00 0.00
+ATOM 82 HA ALA 7 -17.870 -1.550 12.490 1.00 0.00
+ATOM 83 CB ALA 7 -18.750 -2.690 11.010 1.00 0.00
+ATOM 84 HB1 ALA 7 -19.690 -2.450 11.240 1.00 0.00
+ATOM 85 HB2 ALA 7 -18.420 -2.100 10.270 1.00 0.00
+ATOM 86 HB3 ALA 7 -18.710 -3.640 10.710 1.00 0.00
+ATOM 87 C ALA 7 -18.380 -3.370 13.360 1.00 0.00
+ATOM 88 O ALA 7 -17.680 -4.230 13.880 1.00 0.00
+ATOM 89 N SER 8 -19.600 -3.150 13.770 1.00 0.00
+ATOM 90 H SER 8 -20.150 -2.450 13.330 1.00 0.00
+ATOM 91 CA SER 8 -20.170 -3.930 14.880 1.00 0.00
+ATOM 92 HA SER 8 -20.160 -4.890 14.600 1.00 0.00
+ATOM 93 CB SER 8 -19.310 -3.750 16.100 1.00 0.00
+ATOM 94 HB1 SER 8 -18.910 -2.830 16.060 1.00 0.00
+ATOM 95 HB2 SER 8 -18.580 -4.430 16.060 1.00 0.00
+ATOM 96 OG SER 8 -19.870 -3.860 17.400 1.00 0.00
+ATOM 97 HG SER 8 -19.150 -3.710 18.080 1.00 0.00
+ATOM 98 C SER 8 -21.590 -3.500 15.170 1.00 0.00
+ATOM 99 O SER 8 -22.140 -2.600 14.530 1.00 0.00
+ATOM 100 N SER 9 -22.220 -4.110 16.130 1.00 0.00
+ATOM 101 H SER 9 -21.750 -4.830 16.640 1.00 0.00
+ATOM 102 CA SER 9 -23.600 -3.750 16.480 1.00 0.00
+ATOM 103 HA SER 9 -23.600 -2.790 16.760 1.00 0.00
+ATOM 104 CB SER 9 -24.470 -3.940 15.270 1.00 0.00
+ATOM 105 HB1 SER 9 -24.090 -4.690 14.730 1.00 0.00
+ATOM 106 HB2 SER 9 -24.440 -3.100 14.740 1.00 0.00
+ATOM 107 OG SER 9 -25.850 -4.240 15.420 1.00 0.00
+ATOM 108 HG SER 9 -26.270 -4.330 14.510 1.00 0.00
+ATOM 109 C SER 9 -24.110 -4.600 17.630 1.00 0.00
+ATOM 110 OXT SER 9 -25.040 -4.470 17.970 1.00 0.00
+ATOM 111 O SER 9 -23.400 -5.460 18.160 1.00 0.00
+END
diff --git a/regtest/basic/rt75/plumed.dat b/regtest/basic/rt75/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..2873a7c2dc37f1598b0b24cc95008ceb6780934f
--- /dev/null
+++ b/regtest/basic/rt75/plumed.dat
@@ -0,0 +1,93 @@
+MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
+WHOLEMOLECULES ENTITY0=1-111
+
+# xGxAWxASx
+JCOUPLING ...
+ TYPE=HAN
+ ATOMS1=@psi-2
+ ATOMS2=@psi-4
+ ATOMS3=@psi-5
+ ATOMS4=@psi-7
+ ATOMS5=@psi-8
+ LABEL=jhan
+... JCOUPLING
+
+# xxAAWAASS
+JCOUPLING ...
+ TYPE=HAHN
+ ATOMS1=@psi-2
+ ATOMS2=@psi-3
+ ATOMS3=@psi-4
+ ATOMS4=@psi-5
+ ATOMS5=@psi-6
+ ATOMS6=@psi-7
+ ATOMS7=@psi-8
+ LABEL=jhahn
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+ TYPE=CCG
+ ATOMS1=67,47,49,52
+ LABEL=jccg
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+ TYPE=NCG
+ ATOMS1=47,49,52,53
+ LABEL=jncg
+... JCOUPLING
+
+# xGxAWxASx
+JCOUPLING ...
+ NUMERICAL_DERIVATIVES
+ TYPE=HAN
+ ATOMS1=@psi-2
+ ATOMS2=@psi-4
+ ATOMS3=@psi-5
+ ATOMS4=@psi-7
+ ATOMS5=@psi-8
+ LABEL=djhan
+... JCOUPLING
+
+# xxAAWAASS
+JCOUPLING ...
+ NUMERICAL_DERIVATIVES
+ TYPE=HAHN
+ ATOMS1=@psi-2
+ ATOMS2=@psi-3
+ ATOMS3=@psi-4
+ ATOMS4=@psi-5
+ ATOMS5=@psi-6
+ ATOMS6=@psi-7
+ ATOMS7=@psi-8
+ LABEL=djhahn
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+ NUMERICAL_DERIVATIVES
+ TYPE=CCG
+ ATOMS1=67,47,49,52
+ LABEL=djccg
+... JCOUPLING
+
+# xxxxWxxxx
+JCOUPLING ...
+ NUMERICAL_DERIVATIVES
+ TYPE=NCG
+ ATOMS1=47,49,52,53
+ LABEL=djncg
+... JCOUPLING
+
+PRINT ARG=(jhan\..*),(jhahn\..*),(jccg\..*),(jncg\..*) STRIDE=1 FILE=COLVAR
+
+DUMPDERIVATIVES ARG=jhan.*,djhan.* STRIDE=1 FILE=deriv-jhan FMT=%8.3f
+DUMPDERIVATIVES ARG=jhahn.*,djhahn.* STRIDE=1 FILE=deriv-jhahn FMT=%8.3f
+DUMPDERIVATIVES ARG=jccg.*,djccg.* STRIDE=1 FILE=deriv-jccg FMT=%8.3f
+DUMPDERIVATIVES ARG=jncg.*,djncg.* STRIDE=1 FILE=deriv-jncg FMT=%8.3f
+
+FLUSH STRIDE=100
+
+ENDPLUMED
diff --git a/regtest/basic/rt75/trajectory.xtc b/regtest/basic/rt75/trajectory.xtc
new file mode 100644
index 0000000000000000000000000000000000000000..0b8276437f69045aa2a0338d1b887e6ad9d3effa
Binary files /dev/null and b/regtest/basic/rt75/trajectory.xtc differ
diff --git a/src/bias/Metainference.cpp b/src/bias/Metainference.cpp
index b0d04169407a97af8355f60481a3ca2486467f96..910dc595375c739f2be4192d93c255bfbbf90165 100644
--- a/src/bias/Metainference.cpp
+++ b/src/bias/Metainference.cpp
@@ -25,6 +25,7 @@
#include "core/Atoms.h"
#include "core/Value.h"
#include <cmath>
+#include <ctime>
using namespace std;
diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp
index d558af4425b8bb5b97aee877d7e037b89cdb7d35..af6c648e28d1b1c1dfdeb30339746cec332aae79 100644
--- a/src/colvar/CS2Backbone.cpp
+++ b/src/colvar/CS2Backbone.cpp
@@ -20,7 +20,7 @@
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#define cutOffNB 0.65 // buffer distance for neighbour-lists
+#define cutOffNB 0.70 // buffer distance for neighbour-lists
#define cutOffDist 0.50 // cut off distance for non-bonded pairwise forces
#define cutOnDist 0.32 // cut off distance for non-bonded pairwise forces
#define cutOffNB2 cutOffNB*cutOffNB // squared buffer distance for neighbour-lists
@@ -55,8 +55,9 @@ This collective variable calculates the backbone chemical shifts for a protein.
The functional form is that of CamShift \cite Kohlhoff:2009us. The chemical shifts
of the selected nuclei/residues are saved as components. Reference experimental values
can also be stored as components. The two components can then be used to calculate
-either a scoring function as in \cite Robustelli:2010dn \cite Granata:2013dk or to calculate
-ensemble averages as in \cite Camilloni:2012je \cite Camilloni:2013hs (see \ref STATS and
+either a scoring function as in \cite Robustelli:2010dn \cite Granata:2013dk, using
+the keyword CAMSHIFT or to calculate ensemble averages chemical shift per chemical
+shift as in \cite Camilloni:2012je \cite Camilloni:2013hs (see \ref STATS and
\ref ENSEMBLE).
CamShift calculation is relatively heavy because it often uses a large number of atoms, in order
@@ -355,6 +356,7 @@ public:
plumed_merror(str_err);
}
}
+ in.close();
}
private:
@@ -382,8 +384,8 @@ private:
class CS2Backbone : public Colvar {
struct Fragment {
- vector<bool> csdoit;
- bool doit;
+ vector<Value*> comp;
+ vector<double> exp_cs;
unsigned res_type_prev;
unsigned res_type_curr;
unsigned res_type_next;
@@ -405,6 +407,32 @@ class CS2Backbone : public Colvar {
double t_psi;
double t_chi1;
vector<Vector> dd0, dd10, dd21, dd2;
+
+ Fragment() {
+ comp.resize(6);
+ exp_cs.resize(6,0);
+ res_type_prev = res_type_curr = res_type_next = 0;
+ res_kind = 0;
+ fd = 0;
+ res_name = "";
+ pos.resize(6,-1);
+ prev.reserve(5);
+ curr.reserve(6);
+ next.reserve(5);
+ side_chain.reserve(20);
+ xd1.reserve(27);
+ xd2.reserve(27);
+ box_nb.reserve(250);
+ phi.reserve(4);
+ psi.reserve(4);
+ chi1.reserve(4);
+ t_phi = t_psi = t_chi1 = 0;
+ dd0.resize(3);
+ dd10.resize(3);
+ dd21.resize(3);
+ dd2.resize(3);
+ }
+
};
struct RingInfo{
@@ -423,19 +451,18 @@ class CS2Backbone : public Colvar {
enum atom_t {D_C, D_H, D_N, D_O, D_S, D_C2, D_N2, D_O2};
CS2BackboneDB db;
+ vector<vector<Fragment> > atom;
+ vector<RingInfo> ringInfo;
vector<unsigned> seg_last;
vector<unsigned> type;
vector<unsigned> res_num;
- vector<RingInfo> ringInfo;
unsigned box_nupdate;
unsigned box_count;
- vector<vector<Fragment> > atom;
- unsigned numResidues;
- vector<vector<unsigned> > c_sh;
+ bool camshift;
bool pbc;
void remove_problematic(const string &res, const string &nucl);
- void read_cs(const string &file, const string &k, vector<vector<double> > &exp_cs);
+ void read_cs(const string &file, const string &k);
void update_neighb();
void compute_ring_parameters();
void compute_dihedrals();
@@ -471,6 +498,7 @@ void CS2Backbone::registerKeywords( Keywords& keys ){
keys.add("compulsory","TEMPLATE","template.pdb","A PDB file of the protein system to initialise ALMOST.");
keys.add("compulsory","NEIGH_FREQ","25","Period in step for neighbour list update.");
keys.add("compulsory","NRES","Number of residues, corresponding to the number of chemical shifts.");
+ keys.addFlag("CAMSHIFT",false,"Set to TRUE if you to calculate a single CamShift score.");
keys.addFlag("NOEXP",false,"Set to TRUE if you don't want to have fixed components with the experimetnal values.");
keys.addOutputComponent("ha","default","the calculated Ha hydrogen chemical shifts");
keys.addOutputComponent("hn","default","the calculated H hydrogen chemical shifts");
@@ -487,11 +515,15 @@ void CS2Backbone::registerKeywords( Keywords& keys ){
}
CS2Backbone::CS2Backbone(const ActionOptions&ao):
-PLUMED_COLVAR_INIT(ao)
+PLUMED_COLVAR_INIT(ao),
+camshift(false),
+pbc(true)
{
string stringadb;
string stringapdb;
+ parseFlag("CAMSHIFT",camshift);
+
bool nopbc=!pbc;
parseFlag("NOPBC",nopbc);
pbc=!nopbc;
@@ -509,6 +541,7 @@ PLUMED_COLVAR_INIT(ao)
box_nupdate=25;
parse("NEIGH_FREQ", box_nupdate);
+ unsigned numResidues;
parse("NRES", numResidues);
stringadb = stringa_data + string("/camshift.db");
@@ -532,26 +565,25 @@ PLUMED_COLVAR_INIT(ao)
#ifndef NDEBUG
debug_report();
#endif
- vector<vector<double> > exp_cs(numResidues,vector<double>(6));
log.printf(" Reading experimental data ...\n"); log.flush();
stringadb = stringa_data + string("/CAshifts.dat");
log.printf(" Initializing CA shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "CA", exp_cs);
+ read_cs(stringadb, "CA");
stringadb = stringa_data + string("/CBshifts.dat");
log.printf(" Initializing CB shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "CB", exp_cs);
+ read_cs(stringadb, "CB");
stringadb = stringa_data + string("/Cshifts.dat");
log.printf(" Initializing C' shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "C", exp_cs);
+ read_cs(stringadb, "C");
stringadb = stringa_data + string("/HAshifts.dat");
log.printf(" Initializing HA shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "HA", exp_cs);
+ read_cs(stringadb, "HA");
stringadb = stringa_data + string("/Hshifts.dat");
log.printf(" Initializing H shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "H", exp_cs);
+ read_cs(stringadb, "H");
stringadb = stringa_data + string("/Nshifts.dat");
log.printf(" Initializing N shifts %s\n", stringadb.c_str()); log.flush();
- read_cs(stringadb, "N", exp_cs);
+ read_cs(stringadb, "N");
/* this is a workaround for those chemical shifts that can result in too large forces */
remove_problematic("GLN", "CB");
@@ -600,33 +632,52 @@ PLUMED_COLVAR_INIT(ao)
log<<" Bibliography "
<<plumed.cite("Kohlhoff K, Robustelli P, Cavalli A, Salvatella A, Vendruscolo M, J. Am. Chem. Soc. 131, 13894 (2009)")
- <<plumed.cite("Camilloni C, Robustelli P, De Simone A, Cavalli A, Vendruscolo M, J. Am. Chem. Soc. 134, 3968 (2012)") <<"\n";
+ <<plumed.cite("Camilloni C, Robustelli P, De Simone A, Cavalli A, Vendruscolo M, J. Am. Chem. Soc. 134, 3968 (2012)")
+ <<plumed.cite("Granata D, Camilloni C, Vendruscolo M, Laio A, Proc. Natl. Acad. Sci. USA 110, 6817 (2013)")<<"\n";
- c_sh.resize(numResidues, vector<unsigned>(6));
const string str_cs[] = {"ha_","hn_","nh_","ca_","cb_","co_"};
- unsigned k=0;
unsigned index=0;
- for(unsigned i=0;i<atom.size();i++) {
- for(unsigned a=0;a<atom[i].size();a++) {
- unsigned res=index+a;
- std::string num; Tools::convert(res,num);
- for(unsigned at_kind=0;at_kind<6;at_kind++){
- if(atom[i][a].csdoit[at_kind]) {
- addComponentWithDerivatives(str_cs[at_kind]+num);
- componentIsNotPeriodic(str_cs[at_kind]+num);
- c_sh[res][at_kind]=k;
- k++;
- if(!noexp) {
+ if(camshift) noexp = true;
+ if(!camshift) {
+ for(unsigned i=0;i<atom.size();i++) {
+ for(unsigned a=0;a<atom[i].size();a++) {
+ unsigned res=index+a;
+ std::string num; Tools::convert(res,num);
+ for(unsigned at_kind=0;at_kind<6;at_kind++){
+ if(atom[i][a].exp_cs[at_kind]!=0) {
+ addComponentWithDerivatives(str_cs[at_kind]+num);
+ componentIsNotPeriodic(str_cs[at_kind]+num);
+ atom[i][a].comp[at_kind] = getPntrToComponent(str_cs[at_kind]+num);
+ }
+ }
+ }
+ index += atom[i].size();
+ }
+ } else {
+ addValueWithDerivatives();
+ setNotPeriodic();
+ for(unsigned i=0;i<atom.size();i++) {
+ index += atom[i].size();
+ }
+ }
+
+ if(!noexp) {
+ index = 0;
+ for(unsigned i=0;i<atom.size();i++) {
+ for(unsigned a=0;a<atom[i].size();a++) {
+ unsigned res=index+a;
+ std::string num; Tools::convert(res,num);
+ for(unsigned at_kind=0;at_kind<6;at_kind++){
+ if(atom[i][a].exp_cs[at_kind]!=0) {
addComponent("exp"+str_cs[at_kind]+num);
componentIsNotPeriodic("exp"+str_cs[at_kind]+num);
Value* comp=getPntrToComponent("exp"+str_cs[at_kind]+num);
- comp->set(exp_cs[res][at_kind]);
- k++;
+ comp->set(atom[i][a].exp_cs[at_kind]);
}
}
}
+ index += atom[i].size();
}
- index += atom[i].size();
}
/* temporary check, the idea is that I can remove NRES completely */
@@ -648,15 +699,13 @@ void CS2Backbone::remove_problematic(const string &res, const string &nucl) {
for(unsigned i=0;i<atom.size();i++){
for(unsigned a=0;a<atom[i].size();a++){
if(atom[i][a].res_name.c_str()==res) {
- atom[i][a].csdoit[n] = false;
- atom[i][a].doit = false;
- for(unsigned at_kind=0;at_kind<6;at_kind++) if(atom[i][a].csdoit[at_kind]) {atom[i][a].doit = true; break;}
+ atom[i][a].exp_cs[n] = 0;
}
}
}
}
-void CS2Backbone::read_cs(const string &file, const string &nucl, vector<vector<double> > &exp_cs){
+void CS2Backbone::read_cs(const string &file, const string &nucl){
ifstream in;
in.open(file.c_str());
if(!in) error("CS2Backbone: Unable to open " + file);
@@ -677,42 +726,48 @@ void CS2Backbone::read_cs(const string &file, const string &nucl, vector<vector<
if(tok[0]=='#'){ ++iter; continue;}
unsigned p = atoi(tok.c_str());
p = p - 1;
- unsigned res = p;
const unsigned seg = frag_segment(p);
p = frag_relitive_index(p,seg);
tok = *iter; ++iter;
double cs = atof(tok.c_str());
if(atom[seg][p].pos[n]<=0) cs=0;
- exp_cs[res][n] = cs;
- if(cs!=0) {
- atom[seg][p].csdoit[n]=true;
- atom[seg][p].doit=true;
- }
+ atom[seg][p].exp_cs[n] = cs;
}
+ in.close();
}
void CS2Backbone::calculate()
{
if(pbc) makeWhole();
-
if(getExchangeStep()) box_count=0;
-
if(box_count==0) update_neighb();
compute_ring_parameters();
-
compute_dihedrals();
+ double score = 0.;
+
+ vector<double> camshift_sigma2(6);
+ camshift_sigma2[0] = 0.08; // HA
+ camshift_sigma2[1] = 0.30; // HN
+ camshift_sigma2[2] = 9.00; // NH
+ camshift_sigma2[3] = 1.30; // CA
+ camshift_sigma2[4] = 1.56; // CB
+ camshift_sigma2[5] = 1.70; // CO
+
unsigned index=0;
const unsigned chainsize = atom.size();
const unsigned atleastned = 72+ringInfo.size()*6;
+
// CYCLE OVER MULTIPLE CHAINS
+ #pragma omp parallel num_threads(OpenMP::getNumThreads())
for(unsigned s=0;s<chainsize;s++){
const unsigned psize = atom[s].size();
- #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+ vector<Vector> omp_deriv;
+ if(camshift) omp_deriv.resize(getNumberOfAtoms(), Vector(0,0,0));
+ #pragma omp for reduction(+:score)
// SKIP FIRST AND LAST RESIDUE OF EACH CHAIN
for(unsigned a=1;a<psize-1;a++){
- if(!atom[s][a].doit) continue;
const Fragment *myfrag = &atom[s][a];
const unsigned aa_kind = myfrag->res_kind;
@@ -734,7 +789,7 @@ void CS2Backbone::calculate()
// CYCLE OVER THE SIX BACKBONE CHEMICAL SHIFTS
for(unsigned at_kind=0;at_kind<6;at_kind++){
- if(myfrag->csdoit[at_kind]){
+ if(atom[s][a].exp_cs[at_kind]!=0){
// Common constant and AATYPE
const double * CONSTAACURR = db.CONSTAACURR(aa_kind,at_kind);
const double * CONSTAANEXT = db.CONSTAANEXT(aa_kind,at_kind);
@@ -945,7 +1000,7 @@ void CS2Backbone::calculate()
g = delta(getPosition(ringInfo[i].atom[((at+2-limit) % 3) + limit]), getPosition(ringInfo[i].atom[((at+1-limit) % 3) + limit]));
// atom 2 (5-membered rings)
} else g = delta(getPosition(ringInfo[i].atom[4]) , getPosition(ringInfo[i].atom[3])) +
- delta(getPosition(ringInfo[i].atom[1]) , getPosition(ringInfo[i].atom[2]));
+ delta(getPosition(ringInfo[i].atom[1]) , getPosition(ringInfo[i].atom[0]));
const Vector ab = crossProduct(d,g);
const Vector c = crossProduct(n,g);
@@ -1019,21 +1074,34 @@ void CS2Backbone::calculate()
}
//END OF DIHE
- Value* comp=getPntrToComponent(c_sh[index+a][at_kind]);
- comp->set(cs);
- Tensor virial;
- const unsigned listsize = list.size();
- for(unsigned i=0;i<listsize;i++) {
- setAtomsDerivatives(comp,list[i],ff[i]);
- virial+=Tensor(getPosition(list[i]),ff[i]);
+ Value * comp;
+ double fact = 1.0;
+ if(!camshift) {
+ comp = atom[s][a].comp[at_kind];
+ comp->set(cs);
+ for(unsigned i=0;i<list.size();i++) setAtomsDerivatives(comp,list[i],fact*ff[i]);
+ setBoxDerivativesNoPbc(comp);
+ } else {
+ // but I would also divide for the weights derived with metainference
+ comp = getPntrToValue();
+ score += (cs - atom[s][a].exp_cs[at_kind])*(cs - atom[s][a].exp_cs[at_kind])/camshift_sigma2[at_kind];
+ fact = 2.0*(cs - atom[s][a].exp_cs[at_kind])/camshift_sigma2[at_kind];
+ for(unsigned i=0;i<list.size();i++) omp_deriv[list[i]] += fact*ff[i];
}
- setBoxDerivatives(comp,-virial);
}
}
}
+ #pragma omp critical
+ if(camshift) for(int i=0;i<getPositions().size();i++) setAtomsDerivatives(i,omp_deriv[i]);
index += psize;
}
+ // in the case of camshift we calculate the virial at the end
+ if(camshift) {
+ setBoxDerivativesNoPbc();
+ setValue(score);
+ }
+
++box_count;
if(box_count == box_nupdate) box_count = 0;
}
@@ -1044,16 +1112,15 @@ void CS2Backbone::update_neighb(){
const unsigned psize = atom[s].size();
#pragma omp parallel for num_threads(OpenMP::getNumThreads())
for(unsigned a=1;a<psize-1;a++){
- if(!atom[s][a].doit) continue;
const unsigned boxsize = getNumberOfAtoms();
atom[s][a].box_nb.clear();
- atom[s][a].box_nb.reserve(3*numResidues);
+ atom[s][a].box_nb.reserve(300);
const unsigned res_curr = res_num[atom[s][a].pos[0]];
for(unsigned bat=0; bat<boxsize; bat++) {
const unsigned res_dist = abs(static_cast<int>(res_curr-res_num[bat]));
if(res_dist<2) continue;
for(unsigned at_kind=0;at_kind<6; at_kind++) {
- if(!atom[s][a].csdoit[at_kind]) continue;
+ if(atom[s][a].exp_cs[at_kind]==0.) continue;
const unsigned ipos = atom[s][a].pos[at_kind];
const Vector distance = delta(getPosition(bat),getPosition(ipos));
const double d2=distance.modulo2();
@@ -1100,7 +1167,6 @@ void CS2Backbone::compute_dihedrals(){
const unsigned psize = atom[s].size();
#pragma omp parallel for num_threads(OpenMP::getNumThreads())
for(unsigned a=1;a<psize-1;a++){
- if(!atom[s][a].doit) continue;
const Fragment *myfrag = &atom[s][a];
if(myfrag->phi.size()==4){
const Vector d0 = delta(getPosition(myfrag->phi[1]), getPosition(myfrag->phi[0]));
@@ -1168,25 +1234,14 @@ void CS2Backbone::init_backbone(const PDB &pdb){
vector<int> C_;
vector<int> O_;
vector<int> CX_;
- N_.resize (resrange);
- H_.resize (resrange);
- CA_.resize(resrange);
- CB_.resize(resrange);
- HA_.resize(resrange);
- C_.resize (resrange);
- O_.resize (resrange);
- CX_.resize(resrange);
-
- for(unsigned a=0;a<resrange;a++){
- N_[a] = -1;
- H_[a] = -1;
- CA_[a] = -1;
- CB_[a] = -1;
- HA_[a] = -1;
- C_[a] = -1;
- O_[a] = -1;
- CX_[a] = -1;
- }
+ N_.resize (resrange,-1);
+ H_.resize (resrange,-1);
+ CA_.resize(resrange,-1);
+ CB_.resize(resrange,-1);
+ HA_.resize(resrange,-1);
+ C_.resize (resrange,-1);
+ O_.resize (resrange,-1);
+ CX_.resize(resrange,-1);
vector<AtomNumber> allatoms = pdb.getAtomsInChain(chains[i]);
// cycle over all the atoms in the chain
@@ -1214,17 +1269,12 @@ void CS2Backbone::init_backbone(const PDB &pdb){
for(unsigned a=start;a<=end;a++){
unsigned f_idx = a - res_offset;
Fragment at;
- at.pos.resize(6);
- at.csdoit.resize(6,false);
- at.doit = false;
- {
- at.pos[0] = HA_[f_idx];
- at.pos[1] = H_[f_idx];
- at.pos[2] = N_[f_idx];
- at.pos[3] = CA_[f_idx];
- at.pos[4] = CB_[f_idx];
- at.pos[5] = C_[f_idx];
- }
+ at.pos[0] = HA_[f_idx];
+ at.pos[1] = H_[f_idx];
+ at.pos[2] = N_[f_idx];
+ at.pos[3] = CA_[f_idx];
+ at.pos[4] = CB_[f_idx];
+ at.pos[5] = C_[f_idx];
at.res_type_prev = at.res_type_curr = at.res_type_next = 0;
at.res_name = pdb.getResidueName(a, chains[i]);
at.res_kind = db.kind(at.res_name);
@@ -1278,10 +1328,6 @@ void CS2Backbone::init_backbone(const PDB &pdb){
at.chi1.push_back(CB_[f_idx]);
at.chi1.push_back(CX_[f_idx]);
}
- at.dd0.resize(3);
- at.dd10.resize(3);
- at.dd21.resize(3);
- at.dd2.resize(3);
}
atm_.push_back(at);
}
@@ -1421,12 +1467,12 @@ void CS2Backbone::init_types(const PDB &pdb){
else if (atom_type == 'H') t = D_H;
else if (atom_type == 'N') t = D_N;
else if (atom_type == 'S') t = D_S;
- else plumed_merror("Camshift:init_type: unknown atom type!\n");
+ else plumed_merror("CS2Backbone:init_type: unknown atom type!\n");
}else{
if (atom_type == 'C') t = D_C2;
else if (atom_type == 'O') t = D_O2;
else if (atom_type == 'N') t = D_N2;
- else plumed_merror("Camshift:init_type: unknown atom type!\n");
+ else plumed_merror("CS2Backbone:init_type: unknown atom type!\n");
}
type.push_back(t);
}
diff --git a/src/colvar/Jcoupling.cpp b/src/colvar/Jcoupling.cpp
index d50725e7c5b84cd6bdf08ff55755e39142710964..d7fda854c0bdc903622203ae3cd2779c89da3d17 100644
--- a/src/colvar/Jcoupling.cpp
+++ b/src/colvar/Jcoupling.cpp
@@ -322,7 +322,7 @@ ENDPLUMED
setAtomsDerivatives(val, r + 3, derj * -dd1);
setAtomsDerivatives(val, r + 4, derj * dd2);
setAtomsDerivatives(val, r + 5, derj * -dd2);
- setBoxDerivativesNoPbc();
+ setBoxDerivativesNoPbc(val);
}
}
}
diff --git a/src/core/MDAtoms.cpp b/src/core/MDAtoms.cpp
index fc22bec03d6dd313f2a82fe775d418b429e122ca..ba95c8facd2b127b88593e0d0b9028332c3d0baf 100644
--- a/src/core/MDAtoms.cpp
+++ b/src/core/MDAtoms.cpp
@@ -66,7 +66,7 @@ public:
}
Vector getMDforces(const unsigned index)const{
Vector force(fx[stride*index],fy[stride*index],fz[stride*index]);
- return force;
+ return force/scalef;
}
void getBox(Tensor &)const;
void getPositions(const vector<int>&index,vector<Vector>&positions)const;