From d7fcaba28584d434e0645c0ec940be144244c1d6 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 22 Jul 2016 22:09:47 +0100
Subject: [PATCH] Added Bernd's method for calculating path cvs in path
[makedocs]
---
regtest/mapping/rt-tpath/Makefile | 1 +
regtest/mapping/rt-tpath/colvar.reference | 547 +
regtest/mapping/rt-tpath/config | 3 +
regtest/mapping/rt-tpath/deriv.reference | 26209 ++++++++++++++++++++
regtest/mapping/rt-tpath/ederiv.reference | 1093 +
regtest/mapping/rt-tpath/epath.pdb | 120 +
regtest/mapping/rt-tpath/plumed.dat | 16 +
src/mapping/Mapping.cpp | 4 +
src/mapping/Mapping.h | 3 +
src/mapping/Path.cpp | 59 +-
src/mapping/PathBase.cpp | 8 +-
src/mapping/TrigonometricPathVessel.cpp | 245 +
src/mapping/TrigonometricPathVessel.h | 60 +
user-doc/bibliography.bib | 16 +
14 files changed, 28381 insertions(+), 3 deletions(-)
create mode 100755 regtest/mapping/rt-tpath/Makefile
create mode 100644 regtest/mapping/rt-tpath/colvar.reference
create mode 100755 regtest/mapping/rt-tpath/config
create mode 100644 regtest/mapping/rt-tpath/deriv.reference
create mode 100644 regtest/mapping/rt-tpath/ederiv.reference
create mode 100755 regtest/mapping/rt-tpath/epath.pdb
create mode 100755 regtest/mapping/rt-tpath/plumed.dat
create mode 100755 src/mapping/TrigonometricPathVessel.cpp
create mode 100644 src/mapping/TrigonometricPathVessel.h
diff --git a/regtest/mapping/rt-tpath/Makefile b/regtest/mapping/rt-tpath/Makefile
new file mode 100755
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/mapping/rt-tpath/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/mapping/rt-tpath/colvar.reference b/regtest/mapping/rt-tpath/colvar.reference
new file mode 100644
index 000000000..b5c8b89a8
--- /dev/null
+++ b/regtest/mapping/rt-tpath/colvar.reference
@@ -0,0 +1,547 @@
+#! FIELDS time pp.gspath pp.gzpath p2.gspath p2.gzpath
+ 0.000000 21.4988 0.0807 1.9191 0.0115
+ 0.250000 20.9438 0.0226 0.2895 0.0084
+ 0.500000 20.6238 0.0050 0.7852 0.0072
+ 0.750000 20.5725 0.0067 0.6334 0.0051
+ 1.000000 21.6318 0.0343 1.3683 0.0083
+ 1.250000 21.1537 0.0176 1.4059 0.0064
+ 1.500000 20.7046 0.0056 0.8091 0.0092
+ 1.750000 20.5160 0.0418 0.4293 0.0061
+ 2.000000 21.0276 0.0649 1.0509 0.0076
+ 2.250000 21.3586 0.0550 1.3087 0.0065
+ 2.500000 20.9033 0.1059 0.7470 0.0064
+ 2.750000 20.7775 0.0923 1.3108 0.0070
+ 3.000000 21.3472 0.0058 0.6282 0.0080
+ 3.250000 21.1768 0.2035 3.1169 0.0100
+ 3.500000 21.0089 0.0444 1.2159 0.0088
+ 3.750000 20.5491 0.0621 1.2312 0.0078
+ 4.000000 21.4422 0.0426 1.3959 0.0075
+ 4.250000 21.7728 0.0672 2.3346 0.0088
+ 4.500000 21.5974 0.1341 2.1006 0.0072
+ 4.750000 20.7441 0.0016 1.5874 0.0097
+ 5.000000 20.8088 0.0526 1.3054 0.0078
+ 5.250000 21.4174 0.1482 2.4660 0.0074
+ 5.500000 21.7946 0.1011 2.5482 0.0075
+ 5.750000 22.0747 0.0157 1.8328 0.0060
+ 6.000000 20.8674 0.0940 1.3837 0.0080
+ 6.250000 21.8997 0.0512 1.7815 0.0070
+ 6.500000 20.6534 0.2997 3.8401 0.0085
+ 6.750000 21.6400 0.0941 2.4290 0.0073
+ 7.000000 21.2794 0.1559 2.9007 0.0070
+ 7.250000 21.8801 0.1121 2.7455 0.0058
+ 7.500000 22.3671 0.0728 3.0500 0.0090
+ 7.750000 21.9260 0.1817 3.0301 0.0075
+ 8.000000 21.0506 0.1312 2.8391 0.0089
+ 8.250000 21.1535 0.0607 1.7060 0.0097
+ 8.500000 21.9949 0.2181 3.2857 0.0090
+ 8.750000 21.7971 0.1983 3.4178 0.0070
+ 9.000000 22.1739 0.0347 2.6118 0.0064
+ 9.250000 21.3453 0.1776 2.4579 0.0089
+ 9.500000 22.2255 0.1193 2.9911 0.0080
+ 9.750000 21.1349 0.2536 4.3469 0.0093
+ 10.000000 21.6712 0.2083 3.2075 0.0083
+ 10.250000 21.0865 0.2266 3.5369 0.0071
+ 10.500000 22.2910 0.2253 3.5366 0.0064
+ 10.750000 22.6849 0.2002 4.1765 0.0077
+ 11.000000 22.3023 0.2578 3.8927 0.0059
+ 11.250000 21.4119 0.1621 3.8381 0.0095
+ 11.500000 21.4450 0.1262 3.3067 0.0087
+ 11.750000 22.1681 0.2414 4.3051 0.0077
+ 12.000000 22.3140 0.2992 4.5679 0.0057
+ 12.250000 21.8739 0.1128 3.2424 0.0045
+ 12.500000 22.0641 0.3001 3.8590 0.0079
+ 12.750000 22.2516 0.1839 3.7367 0.0075
+ 13.000000 21.4658 0.3327 4.8170 0.0091
+ 13.250000 22.2581 0.1977 3.9439 0.0073
+ 13.500000 21.6955 0.3031 4.8259 0.0073
+ 13.750000 22.4086 0.2669 4.4211 0.0060
+ 14.000000 22.7895 0.2447 4.9287 0.0092
+ 14.250000 22.2347 0.3060 4.7522 0.0076
+ 14.500000 21.4165 0.2507 4.5286 0.0088
+ 14.750000 21.5344 0.1983 4.1117 0.0086
+ 15.000000 22.6862 0.4109 5.5502 0.0097
+ 15.250000 22.5039 0.3181 5.1593 0.0080
+ 15.500000 22.4467 0.1871 4.2426 0.0062
+ 15.750000 22.2987 0.3367 4.5161 0.0073
+ 16.000000 22.7918 0.2571 4.7476 0.0074
+ 16.250000 21.6713 0.4543 5.9780 0.0102
+ 16.500000 22.6644 0.2870 4.7317 0.0068
+ 16.750000 22.1021 0.4036 6.0960 0.0080
+ 17.000000 22.1225 0.4224 5.6939 0.0068
+ 17.250000 23.1296 0.2657 6.0782 0.0086
+ 17.500000 22.3248 0.3885 5.7690 0.0071
+ 17.750000 21.8564 0.3170 5.5450 0.0091
+ 18.000000 22.4675 0.3555 5.4725 0.0093
+ 18.250000 22.8163 0.4576 6.7944 0.0086
+ 18.500000 22.7442 0.4822 6.1562 0.0075
+ 18.750000 23.5312 0.2896 5.4809 0.0087
+ 19.000000 22.1092 0.3896 6.0718 0.0065
+ 19.250000 22.9949 0.3594 5.7753 0.0080
+ 19.500000 22.4215 0.3510 5.7895 0.0113
+ 19.750000 22.6329 0.2920 5.4741 0.0066
+ 20.000000 22.2507 0.4687 6.8446 0.0068
+ 20.250000 22.8662 0.5205 7.1624 0.0056
+ 20.500000 23.3330 0.4265 7.1465 0.0091
+ 20.750000 22.8705 0.3980 6.0112 0.0074
+ 21.000000 22.6318 0.4309 6.8516 0.0069
+ 21.250000 22.5476 0.3754 6.2925 0.0079
+ 21.500000 22.6509 0.4638 7.3023 0.0065
+ 21.750000 23.2505 0.5460 7.2702 0.0064
+ 22.000000 23.5436 0.3710 5.9743 0.0085
+ 22.250000 22.5740 0.4787 6.8081 0.0079
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+ 22.750000 22.5168 0.3945 6.5170 0.0062
+ 23.000000 22.8814 0.3810 6.4140 0.0058
+ 23.250000 22.6622 0.5254 8.0036 0.0059
+ 23.500000 23.5005 0.5498 8.1993 0.0069
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+ 25.000000 23.4642 0.5391 8.1939 0.0065
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+ 27.000000 24.2710 0.5375 9.2654 0.0071
+ 27.250000 22.6363 0.5686 7.4082 0.0075
+ 27.500000 23.1862 0.5868 8.4989 0.0066
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+ 28.000000 23.5358 0.6412 9.4870 0.0069
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+ 28.500000 23.8680 0.5001 8.7576 0.0077
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+ 29.000000 23.7544 0.5830 8.6681 0.0094
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+ 29.500000 23.3786 0.5914 8.8025 0.0067
+ 29.750000 23.8533 0.6540 9.7209 0.0053
+ 30.000000 24.4574 0.6903 10.1585 0.0069
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+ 30.500000 22.9747 0.5743 8.8303 0.0071
+ 30.750000 23.9778 0.6460 9.3154 0.0064
+ 31.000000 24.1391 0.6621 9.5036 0.0088
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+ 31.500000 23.5241 0.7460 10.0121 0.0087
+ 31.750000 24.6918 0.5714 9.8361 0.0064
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+ 32.500000 23.4890 0.7662 10.2589 0.0085
+ 32.750000 23.9033 0.6305 9.2705 0.0066
+ 33.000000 24.0385 0.7601 11.0503 0.0045
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+ 126.000000 39.8385 0.3241 39.0415 0.0054
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+ 132.000000 39.5658 0.0736 40.8716 0.0088
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+ 132.500000 39.5701 0.1717 40.6051 0.0063
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+ 133.000000 39.4622 0.0695 41.1731 0.0066
+ 133.250000 40.2884 0.0441 42.0847 0.0113
+ 133.500000 39.7043 0.0287 41.8042 0.0095
+ 133.750000 40.0923 0.0103 41.9616 0.0070
+ 134.000000 40.9267 0.0091 41.7803 0.0101
+ 134.250000 40.3388 0.0765 41.3425 0.0084
+ 134.500000 39.4812 0.0922 43.0033 0.0083
+ 134.750000 40.4807 0.0817 41.0859 0.0073
+ 135.000000 40.4932 0.1191 42.4496 0.0069
+ 135.250000 39.2290 0.0433 42.1434 0.0067
+ 135.500000 40.1752 0.0529 42.0193 0.0088
+ 135.750000 39.9775 0.0226 41.7694 0.0055
+ 136.000000 40.1872 0.0060 42.4231 0.0080
+ 136.250000 39.2643 0.0889 42.6489 0.0073
diff --git a/regtest/mapping/rt-tpath/config b/regtest/mapping/rt-tpath/config
new file mode 100755
index 000000000..12212027e
--- /dev/null
+++ b/regtest/mapping/rt-tpath/config
@@ -0,0 +1,3 @@
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb "
diff --git a/regtest/mapping/rt-tpath/deriv.reference b/regtest/mapping/rt-tpath/deriv.reference
new file mode 100644
index 000000000..e210852d3
--- /dev/null
+++ b/regtest/mapping/rt-tpath/deriv.reference
@@ -0,0 +1,26209 @@
+#! FIELDS time parameter p2.gspath p2.gzpath
+ 0.000000 0 4.3279 0.0314
+ 0.000000 1 -4.1355 -0.0481
+ 0.000000 2 5.8258 -0.0160
+ 0.000000 3 4.3173 0.0333
+ 0.000000 4 -3.9097 0.0070
+ 0.000000 5 1.5413 0.0139
+ 0.000000 6 4.5907 0.0407
+ 0.000000 7 -8.8545 -0.0064
+ 0.000000 8 -2.1326 0.0509
+ 0.000000 9 2.7611 -0.0015
+ 0.000000 10 0.4295 0.0604
+ 0.000000 11 3.5092 -0.0100
+ 0.000000 12 1.1597 -0.0226
+ 0.000000 13 3.4642 -0.0231
+ 0.000000 14 6.2049 -0.0745
+ 0.000000 15 -0.0335 -0.0449
+ 0.000000 16 1.1752 0.0316
+ 0.000000 17 -2.3929 -0.0269
+ 0.000000 18 -2.0791 -0.1658
+ 0.000000 19 -0.6114 0.0053
+ 0.000000 20 -8.3043 -0.0781
+ 0.000000 21 -4.3231 0.0729
+ 0.000000 22 9.2491 -0.0238
+ 0.000000 23 -1.5528 -0.0043
+ 0.000000 24 3.6597 -0.0093
+ 0.000000 25 -3.9534 0.0087
+ 0.000000 26 -2.3334 0.0326
+ 0.000000 27 16.6835 -0.0101
+ 0.000000 28 -19.2701 -0.0229
+ 0.000000 29 -5.8647 -0.0057
+ 0.000000 30 -6.8159 0.0036
+ 0.000000 31 6.2011 0.0060
+ 0.000000 32 1.5074 0.0476
+ 0.000000 33 -16.7362 0.0515
+ 0.000000 34 17.5267 -0.0228
+ 0.000000 35 2.2629 0.0750
+ 0.000000 36 -7.5120 0.0207
+ 0.000000 37 2.6888 0.0280
+ 0.000000 38 1.7290 -0.0044
+ 0.000000 39 4.1554 0.0063
+ 0.000000 40 -1.5352 -0.0130
+ 0.000000 41 3.8873 -0.0279
+ 0.000000 42 -1.5352 -0.0130
+ 0.000000 43 1.4436 -0.0007
+ 0.000000 44 -1.0747 -0.0003
+ 0.000000 45 3.8873 -0.0279
+ 0.000000 46 -1.0747 -0.0003
+ 0.000000 47 -2.3852 -0.0414
+ 0.250000 0 3.2995 -0.0288
+ 0.250000 1 -6.9088 -0.0066
+ 0.250000 2 7.0980 -0.0581
+ 0.250000 3 7.0187 0.0217
+ 0.250000 4 -3.8910 0.0431
+ 0.250000 5 3.3823 -0.0163
+ 0.250000 6 6.6313 -0.0026
+ 0.250000 7 -8.1210 0.0789
+ 0.250000 8 -2.9493 0.0296
+ 0.250000 9 2.7091 0.0339
+ 0.250000 10 1.5429 -0.0244
+ 0.250000 11 6.1763 0.0324
+ 0.250000 12 2.4594 0.0125
+ 0.250000 13 3.3418 -0.0643
+ 0.250000 14 5.1745 -0.0270
+ 0.250000 15 1.5791 0.0462
+ 0.250000 16 2.9393 -0.0196
+ 0.250000 17 -1.9474 0.0308
+ 0.250000 18 -2.6485 0.0770
+ 0.250000 19 -0.7241 -0.0224
+ 0.250000 20 -11.5289 -0.0031
+ 0.250000 21 -3.9846 -0.1078
+ 0.250000 22 9.8302 0.1335
+ 0.250000 23 -1.8082 0.0244
+ 0.250000 24 3.8098 0.0153
+ 0.250000 25 -4.9012 -0.0577
+ 0.250000 26 -2.7401 -0.0373
+ 0.250000 27 19.1574 -0.0648
+ 0.250000 28 -22.1737 -0.0223
+ 0.250000 29 -7.4357 0.0016
+ 0.250000 30 -8.7313 0.0114
+ 0.250000 31 6.8293 -0.0275
+ 0.250000 32 2.7152 -0.0213
+ 0.250000 33 -20.8694 0.0140
+ 0.250000 34 20.4483 0.0226
+ 0.250000 35 2.8564 0.0402
+ 0.250000 36 -10.4305 -0.0280
+ 0.250000 37 1.7881 -0.0334
+ 0.250000 38 1.0071 0.0044
+ 0.250000 39 6.2367 0.0102
+ 0.250000 40 -2.2288 0.0224
+ 0.250000 41 5.2226 -0.0165
+ 0.250000 42 -2.2288 0.0224
+ 0.250000 43 2.8725 0.0211
+ 0.250000 44 -1.0504 0.0084
+ 0.250000 45 5.2226 -0.0165
+ 0.250000 46 -1.0504 0.0084
+ 0.250000 47 -2.6719 0.0035
+ 0.500000 0 3.3048 -0.0201
+ 0.500000 1 -7.1779 -0.1299
+ 0.500000 2 6.7277 0.0260
+ 0.500000 3 7.0323 0.0100
+ 0.500000 4 -4.0522 -0.0047
+ 0.500000 5 3.1374 0.0035
+ 0.500000 6 6.5329 0.0311
+ 0.500000 7 -8.0211 0.0739
+ 0.500000 8 -3.1351 0.0052
+ 0.500000 9 2.8381 0.0146
+ 0.500000 10 1.2574 0.0648
+ 0.500000 11 6.0738 -0.0182
+ 0.500000 12 2.5633 -0.0287
+ 0.500000 13 2.9700 0.0333
+ 0.500000 14 5.0129 -0.0392
+ 0.500000 15 1.6422 -0.0216
+ 0.500000 16 2.8579 0.0412
+ 0.500000 17 -1.8758 0.0119
+ 0.500000 18 -2.6916 0.0074
+ 0.500000 19 -0.5499 0.0511
+ 0.500000 20 -11.3091 0.0523
+ 0.500000 21 -3.7914 0.0142
+ 0.500000 22 9.5970 -0.0942
+ 0.500000 23 -1.5316 -0.0403
+ 0.500000 24 3.7039 0.0270
+ 0.500000 25 -4.8047 0.0323
+ 0.500000 26 -2.8786 0.0034
+ 0.500000 27 18.7971 -0.0205
+ 0.500000 28 -22.0743 -0.0029
+ 0.500000 29 -8.2073 0.0331
+ 0.500000 30 -8.6946 0.0075
+ 0.500000 31 7.0480 -0.0302
+ 0.500000 32 3.0427 -0.0328
+ 0.500000 33 -20.6912 -0.0744
+ 0.500000 34 20.7237 0.0575
+ 0.500000 35 3.6858 -0.0126
+ 0.500000 36 -10.5458 0.0536
+ 0.500000 37 2.2259 -0.0920
+ 0.500000 38 1.2571 0.0078
+ 0.500000 39 6.0422 -0.0129
+ 0.500000 40 -2.2163 0.0001
+ 0.500000 41 4.9532 -0.0034
+ 0.500000 42 -2.2163 0.0001
+ 0.500000 43 2.7755 0.0180
+ 0.500000 44 -0.8860 0.0047
+ 0.500000 45 4.9532 -0.0034
+ 0.500000 46 -0.8860 0.0047
+ 0.500000 47 -2.8864 -0.0077
+ 0.750000 0 3.6059 -0.0044
+ 0.750000 1 -6.9575 -0.0004
+ 0.750000 2 6.8771 -0.0124
+ 0.750000 3 7.1962 0.0738
+ 0.750000 4 -3.7295 0.0520
+ 0.750000 5 3.2163 -0.0231
+ 0.750000 6 6.8730 -0.0307
+ 0.750000 7 -7.8029 -0.0383
+ 0.750000 8 -3.0779 -0.0633
+ 0.750000 9 2.7608 0.0430
+ 0.750000 10 1.4589 0.0718
+ 0.750000 11 6.1115 0.0116
+ 0.750000 12 2.4190 -0.1328
+ 0.750000 13 3.1853 -0.0239
+ 0.750000 14 5.0727 0.0625
+ 0.750000 15 1.4959 -0.0318
+ 0.750000 16 2.9404 -0.0224
+ 0.750000 17 -1.9078 0.0415
+ 0.750000 18 -2.6990 0.0330
+ 0.750000 19 -0.7206 0.0027
+ 0.750000 20 -11.3749 0.0818
+ 0.750000 21 -4.2499 0.0184
+ 0.750000 22 9.5155 0.0007
+ 0.750000 23 -1.6169 -0.0156
+ 0.750000 24 3.9064 0.0466
+ 0.750000 25 -4.6957 0.0053
+ 0.750000 26 -2.8575 0.0178
+ 0.750000 27 19.7077 0.0163
+ 0.750000 28 -21.3937 -0.0289
+ 0.750000 29 -8.0278 -0.0600
+ 0.750000 30 -8.9502 -0.0057
+ 0.750000 31 6.6532 -0.0118
+ 0.750000 32 2.9441 -0.0311
+ 0.750000 33 -21.4998 0.0082
+ 0.750000 34 19.8522 -0.0445
+ 0.750000 35 3.4609 -0.0671
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diff --git a/regtest/mapping/rt-tpath/ederiv.reference b/regtest/mapping/rt-tpath/ederiv.reference
new file mode 100644
index 000000000..6a2e591f8
--- /dev/null
+++ b/regtest/mapping/rt-tpath/ederiv.reference
@@ -0,0 +1,1093 @@
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+ 113.500000 0 3.8203 -0.6806
+ 113.500000 1 -3.5485 -0.7327
+ 113.750000 0 3.8201 -0.6806
+ 113.750000 1 -3.5483 -0.7327
+ 114.000000 0 3.8201 -0.6806
+ 114.000000 1 -3.5483 -0.7327
+ 114.250000 0 3.8201 -0.6806
+ 114.250000 1 -3.5483 -0.7327
+ 114.500000 0 3.8201 -0.6806
+ 114.500000 1 -3.5483 -0.7327
+ 114.750000 0 3.8202 -0.6806
+ 114.750000 1 -3.5483 -0.7327
+ 115.000000 0 3.8203 -0.6806
+ 115.000000 1 -3.5485 -0.7327
+ 115.250000 0 3.8203 -0.6806
+ 115.250000 1 -3.5485 -0.7327
+ 115.500000 0 3.8201 -0.6806
+ 115.500000 1 -3.5483 -0.7327
+ 115.750000 0 3.8201 -0.6806
+ 115.750000 1 -3.5483 -0.7327
+ 116.000000 0 3.8201 -0.6806
+ 116.000000 1 -3.5483 -0.7327
+ 116.250000 0 3.8201 -0.6806
+ 116.250000 1 -3.5483 -0.7327
+ 116.500000 0 3.8201 -0.6806
+ 116.500000 1 -3.5483 -0.7327
+ 116.750000 0 3.8202 -0.6806
+ 116.750000 1 -3.5484 -0.7327
+ 117.000000 0 3.8204 -0.6806
+ 117.000000 1 -3.5485 -0.7327
+ 117.250000 0 3.8201 -0.6806
+ 117.250000 1 -3.5483 -0.7327
+ 117.500000 0 3.8201 -0.6806
+ 117.500000 1 -3.5483 -0.7327
+ 117.750000 0 3.8204 -0.6806
+ 117.750000 1 -3.5485 -0.7327
+ 118.000000 0 3.8203 -0.6805
+ 118.000000 1 -3.5485 -0.7327
+ 118.250000 0 3.8201 -0.6806
+ 118.250000 1 -3.5483 -0.7327
+ 118.500000 0 3.8201 -0.6806
+ 118.500000 1 -3.5483 -0.7327
+ 118.750000 0 3.8201 -0.6805
+ 118.750000 1 -3.5483 -0.7327
+ 119.000000 0 3.8203 -0.6806
+ 119.000000 1 -3.5485 -0.7327
+ 119.250000 0 3.8201 -0.6806
+ 119.250000 1 -3.5483 -0.7327
+ 119.500000 0 3.8201 -0.6806
+ 119.500000 1 -3.5483 -0.7327
+ 119.750000 0 3.8201 -0.6806
+ 119.750000 1 -3.5483 -0.7327
+ 120.000000 0 3.8202 -0.6806
+ 120.000000 1 -3.5483 -0.7327
+ 120.250000 0 3.8201 -0.6806
+ 120.250000 1 -3.5483 -0.7327
+ 120.500000 0 3.8201 -0.6806
+ 120.500000 1 -3.5483 -0.7327
+ 120.750000 0 3.8201 -0.6806
+ 120.750000 1 -3.5483 -0.7327
+ 121.000000 0 3.8201 -0.6806
+ 121.000000 1 -3.5483 -0.7327
+ 121.250000 0 3.8201 -0.6806
+ 121.250000 1 -3.5483 -0.7327
+ 121.500000 0 3.8203 -0.6806
+ 121.500000 1 -3.5485 -0.7327
+ 121.750000 0 3.8201 -0.6806
+ 121.750000 1 -3.5483 -0.7327
+ 122.000000 0 3.8201 -0.6806
+ 122.000000 1 -3.5483 -0.7327
+ 122.250000 0 3.8203 -0.6806
+ 122.250000 1 -3.5485 -0.7327
+ 122.500000 0 3.8204 -0.6806
+ 122.500000 1 -3.5485 -0.7327
+ 122.750000 0 3.8201 -0.6806
+ 122.750000 1 -3.5483 -0.7327
+ 123.000000 0 3.8201 -0.6806
+ 123.000000 1 -3.5483 -0.7327
+ 123.250000 0 3.8201 -0.6806
+ 123.250000 1 -3.5483 -0.7327
+ 123.500000 0 3.8204 -0.6806
+ 123.500000 1 -3.5485 -0.7327
+ 123.750000 0 3.8201 -0.6806
+ 123.750000 1 -3.5483 -0.7327
+ 124.000000 0 3.8201 -0.6806
+ 124.000000 1 -3.5483 -0.7327
+ 124.250000 0 3.8201 -0.6806
+ 124.250000 1 -3.5483 -0.7327
+ 124.500000 0 3.8201 -0.6806
+ 124.500000 1 -3.5483 -0.7327
+ 124.750000 0 3.8201 -0.6806
+ 124.750000 1 -3.5483 -0.7327
+ 125.000000 0 3.8201 -0.6806
+ 125.000000 1 -3.5483 -0.7327
+ 125.250000 0 3.8201 -0.6806
+ 125.250000 1 -3.5483 -0.7327
+ 125.500000 0 3.8201 -0.6806
+ 125.500000 1 -3.5483 -0.7327
+ 125.750000 0 3.8201 -0.6806
+ 125.750000 1 -3.5483 -0.7327
+ 126.000000 0 3.8201 -0.6806
+ 126.000000 1 -3.5483 -0.7327
+ 126.250000 0 3.8201 -0.6806
+ 126.250000 1 -3.5483 -0.7327
+ 126.500000 0 3.8203 -0.6805
+ 126.500000 1 -3.5485 -0.7327
+ 126.750000 0 3.8201 0.6793
+ 126.750000 1 -3.5483 0.7338
+ 127.000000 0 3.8201 -0.6806
+ 127.000000 1 -3.5483 -0.7327
+ 127.250000 0 3.8201 -0.6806
+ 127.250000 1 -3.5483 -0.7327
+ 127.500000 0 3.8201 -0.6806
+ 127.500000 1 -3.5483 -0.7327
+ 127.750000 0 3.8201 -0.6806
+ 127.750000 1 -3.5483 -0.7327
+ 128.000000 0 3.8203 -0.6805
+ 128.000000 1 -3.5485 -0.7327
+ 128.250000 0 3.8201 -0.6806
+ 128.250000 1 -3.5483 -0.7327
+ 128.500000 0 3.8201 -0.6806
+ 128.500000 1 -3.5483 -0.7327
+ 128.750000 0 3.8201 -0.6806
+ 128.750000 1 -3.5483 -0.7327
+ 129.000000 0 3.8201 -0.6807
+ 129.000000 1 -3.5483 -0.7326
+ 129.250000 0 3.8201 -0.6806
+ 129.250000 1 -3.5483 -0.7327
+ 129.500000 0 3.8201 -0.6806
+ 129.500000 1 -3.5483 -0.7327
+ 129.750000 0 3.8201 -0.6806
+ 129.750000 1 -3.5483 -0.7327
+ 130.000000 0 3.8201 -0.6806
+ 130.000000 1 -3.5483 -0.7327
+ 130.250000 0 3.8201 -0.6806
+ 130.250000 1 -3.5483 -0.7327
+ 130.500000 0 3.8204 -0.6806
+ 130.500000 1 -3.5485 -0.7327
+ 130.750000 0 3.8201 -0.6806
+ 130.750000 1 -3.5483 -0.7327
+ 131.000000 0 3.8201 -0.6806
+ 131.000000 1 -3.5483 -0.7327
+ 131.250000 0 3.8203 0.6806
+ 131.250000 1 -3.5485 0.7327
+ 131.500000 0 3.8204 -0.6806
+ 131.500000 1 -3.5485 -0.7327
+ 131.750000 0 3.8204 0.6805
+ 131.750000 1 -3.5485 0.7328
+ 132.000000 0 3.8201 -0.6806
+ 132.000000 1 -3.5483 -0.7327
+ 132.250000 0 3.8201 0.6806
+ 132.250000 1 -3.5483 0.7327
+ 132.500000 0 3.8201 -0.6806
+ 132.500000 1 -3.5483 -0.7327
+ 132.750000 0 3.8204 -0.6806
+ 132.750000 1 -3.5485 -0.7327
+ 133.000000 0 3.8203 -0.6806
+ 133.000000 1 -3.5485 -0.7327
+ 133.250000 0 3.8201 0.6806
+ 133.250000 1 -3.5483 0.7327
+ 133.500000 0 3.8201 0.6806
+ 133.500000 1 -3.5483 0.7327
+ 133.750000 0 3.8201 0.6806
+ 133.750000 1 -3.5483 0.7327
+ 134.000000 0 3.8204 0.6801
+ 134.000000 1 -3.5485 0.7331
+ 134.250000 0 3.8201 -0.6806
+ 134.250000 1 -3.5483 -0.7327
+ 134.500000 0 3.8203 0.6806
+ 134.500000 1 -3.5485 0.7327
+ 134.750000 0 3.8201 -0.6806
+ 134.750000 1 -3.5483 -0.7327
+ 135.000000 0 3.8201 0.6806
+ 135.000000 1 -3.5483 0.7327
+ 135.250000 0 3.8203 0.6806
+ 135.250000 1 -3.5485 0.7327
+ 135.500000 0 3.8201 0.6806
+ 135.500000 1 -3.5483 0.7327
+ 135.750000 0 3.8201 0.6806
+ 135.750000 1 -3.5483 0.7327
+ 136.000000 0 3.8201 0.6806
+ 136.000000 1 -3.5483 0.7327
+ 136.250000 0 3.8203 0.6806
+ 136.250000 1 -3.5485 0.7327
diff --git a/regtest/mapping/rt-tpath/epath.pdb b/regtest/mapping/rt-tpath/epath.pdb
new file mode 100755
index 000000000..38a6b149c
--- /dev/null
+++ b/regtest/mapping/rt-tpath/epath.pdb
@@ -0,0 +1,120 @@
+REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053
+END
+REMARK ARG=t1,t2 t1=-4.11 t2=3.75
+END
+REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947
+END
+REMARK ARG=t1,t2 t1=-3.82895 t2=3.48895
+END
+REMARK ARG=t1,t2 t1=-3.68842 t2=3.35842
+END
+REMARK ARG=t1,t2 t1=-3.54789 t2=3.22789
+END
+REMARK ARG=t1,t2 t1=-3.40737 t2=3.09737
+END
+REMARK ARG=t1,t2 t1=-3.26684 t2=2.96684
+END
+REMARK ARG=t1,t2 t1=-3.12632 t2=2.83632
+END
+REMARK ARG=t1,t2 t1=-2.98579 t2=2.70579
+END
+REMARK ARG=t1,t2 t1=-2.84526 t2=2.57526
+END
+REMARK ARG=t1,t2 t1=-2.70474 t2=2.44474
+END
+REMARK ARG=t1,t2 t1=-2.56421 t2=2.31421
+END
+REMARK ARG=t1,t2 t1=-2.42368 t2=2.18368
+END
+REMARK ARG=t1,t2 t1=-2.28316 t2=2.05316
+END
+REMARK ARG=t1,t2 t1=-2.14263 t2=1.92263
+END
+REMARK ARG=t1,t2 t1=-2.00211 t2=1.79211
+END
+REMARK ARG=t1,t2 t1=-1.86158 t2=1.66158
+END
+REMARK ARG=t1,t2 t1=-1.72105 t2=1.53105
+END
+REMARK ARG=t1,t2 t1=-1.58053 t2=1.40053
+END
+REMARK ARG=t1,t2 t1=-1.44 t2=1.27
+END
+REMARK ARG=t1,t2 t1=-1.29947 t2=1.13947
+END
+REMARK ARG=t1,t2 t1=-1.15895 t2=1.00895
+END
+REMARK ARG=t1,t2 t1=-1.01842 t2=0.878421
+END
+REMARK ARG=t1,t2 t1=-0.877895 t2=0.747895
+END
+REMARK ARG=t1,t2 t1=-0.737368 t2=0.617368
+END
+REMARK ARG=t1,t2 t1=-0.596842 t2=0.486842
+END
+REMARK ARG=t1,t2 t1=-0.456316 t2=0.356316
+END
+REMARK ARG=t1,t2 t1=-0.315789 t2=0.225789
+END
+REMARK ARG=t1,t2 t1=-0.175263 t2=0.0952632
+END
+REMARK ARG=t1,t2 t1=-0.0347368 t2=-0.0352632
+END
+REMARK ARG=t1,t2 t1=0.105789 t2=-0.165789
+END
+REMARK ARG=t1,t2 t1=0.246316 t2=-0.296316
+END
+REMARK ARG=t1,t2 t1=0.386842 t2=-0.426842
+END
+REMARK ARG=t1,t2 t1=0.527368 t2=-0.557368
+END
+REMARK ARG=t1,t2 t1=0.667895 t2=-0.687895
+END
+REMARK ARG=t1,t2 t1=0.808421 t2=-0.818421
+END
+REMARK ARG=t1,t2 t1=0.948947 t2=-0.948947
+END
+REMARK ARG=t1,t2 t1=1.08947 t2=-1.07947
+END
+REMARK ARG=t1,t2 t1=1.23 t2=-1.21
+END
+REMARK ARG=t1,t2 t1=1.37053 t2=-1.34053
+END
+REMARK ARG=t1,t2 t1=1.51105 t2=-1.47105
+END
+REMARK ARG=t1,t2 t1=1.65158 t2=-1.60158
+END
+REMARK ARG=t1,t2 t1=1.79211 t2=-1.73211
+END
+REMARK ARG=t1,t2 t1=1.93263 t2=-1.86263
+END
+REMARK ARG=t1,t2 t1=2.07316 t2=-1.99316
+END
+REMARK ARG=t1,t2 t1=2.21368 t2=-2.12368
+END
+REMARK ARG=t1,t2 t1=2.35421 t2=-2.25421
+END
+REMARK ARG=t1,t2 t1=2.49474 t2=-2.38474
+END
+REMARK ARG=t1,t2 t1=2.63526 t2=-2.51526
+END
+REMARK ARG=t1,t2 t1=2.77579 t2=-2.64579
+END
+REMARK ARG=t1,t2 t1=2.91632 t2=-2.77632
+END
+REMARK ARG=t1,t2 t1=3.05684 t2=-2.90684
+END
+REMARK ARG=t1,t2 t1=3.19737 t2=-3.03737
+END
+REMARK ARG=t1,t2 t1=3.33789 t2=-3.16789
+END
+REMARK ARG=t1,t2 t1=3.47842 t2=-3.29842
+END
+REMARK ARG=t1,t2 t1=3.61895 t2=-3.42895
+END
+REMARK ARG=t1,t2 t1=3.75947 t2=-3.55947
+END
+REMARK ARG=t1,t2 t1=3.9 t2=-3.69
+END
+REMARK ARG=t1,t2 t1=4.04053 t2=-3.82053
+END
diff --git a/regtest/mapping/rt-tpath/plumed.dat b/regtest/mapping/rt-tpath/plumed.dat
new file mode 100755
index 000000000..ef33135de
--- /dev/null
+++ b/regtest/mapping/rt-tpath/plumed.dat
@@ -0,0 +1,16 @@
+t1: TORSION ATOMS=5,7,9,15
+t2: TORSION ATOMS=7,9,15,17
+
+# Test with euclidean distances
+pp: PATH TYPE=EUCLIDEAN REFERENCE=epath.pdb GPATH NOSPATH NOZPATH
+#pnum: PATH TYPE=EUCLIDEAN REFERENCE=epath.pdb GPATH NOSPATH NOZPATH NUMERICAL_DERIVATIVES
+DUMPDERIVATIVES ARG=pp.* FILE=ederiv FMT=%8.4f
+
+# Test with rmsd distances
+p2: PATH REFERENCE=all.pdb GPATH NOSPATH NOZPATH
+#p2n: PATH REFERENCE=all.pdb GPATH NOSPATH NOZPATH NUMERICAL_DERIVATIVES
+DUMPDERIVATIVES ARG=p2.* STRIDE=1 FILE=deriv FMT=%8.4f
+
+# Print values of CVS
+PRINT ARG=pp.*,p2.* FILE=colvar FMT=%8.4f
+
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
index 83e238c07..78a023c22 100644
--- a/src/mapping/Mapping.cpp
+++ b/src/mapping/Mapping.cpp
@@ -152,6 +152,10 @@ unsigned Mapping::getPropertyIndex( const std::string& name ) const {
return mymap->getPropertyIndex( name );
}
+void Mapping::setPropertyValue( const unsigned& iframe, const unsigned& jprop, const double& property ){
+ mymap->setProjectionCoordinate( iframe, jprop, property );
+}
+
double Mapping::getLambda(){
plumed_merror("lambda is not defined in this mapping type");
}
diff --git a/src/mapping/Mapping.h b/src/mapping/Mapping.h
index f923fa5e6..5d9742cca 100644
--- a/src/mapping/Mapping.h
+++ b/src/mapping/Mapping.h
@@ -41,6 +41,7 @@ class Mapping :
public ActionWithValue,
public vesselbase::ActionWithVessel
{
+friend class TrigonometricPathVessel;
private:
// The derivative wrt to the distance from the frame
std::vector<double> dfframes;
@@ -86,6 +87,8 @@ public:
std::string getPropertyName( const unsigned& iprop ) const ;
/// Get the index of a particular named property
unsigned getPropertyIndex( const std::string& name ) const ;
+/// Set the value of one of the projection coordinates
+ void setPropertyValue( const unsigned& iframe, const unsigned& iprop, const double& property );
/// Get the name of the ith argument
std::string getArgumentName( unsigned& iarg );
/// Get the value of the ith property for the current frame
diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp
index 00b1596c6..4e8c5e48f 100644
--- a/src/mapping/Path.cpp
+++ b/src/mapping/Path.cpp
@@ -47,8 +47,64 @@ the RMSD distance or you could calculate the ammount by which a set of collectiv
of the path cv allows one to use all the difference distance metrics that are discussed in \ref dists. This is as opposed to
the alternative implementation of path (\ref PATHMSD) which is a bit faster but which only allows one to use the RMSD distance.
+The \f$s\f$ and \f$z\f$ variables are calculated using the above formulas by default. However, there is an alternative method
+of calculating these collective variables, which is detailed in \cite bernd-path. This alternative method uses the tools of
+geometry (as opposed to algebra, which is used in the equations above). In this alternative formula the progress along the path
+\f$s\f$ is calculated using:
+
+\f[
+s = i_2 + \textrm{sign}(i_2-i_1) \frac{ \sqrt{( \mathbf{v}_1\cdot\mathbf{v}_2 )^2 - |\mathbf{v}_3|^2(|\mathbf{v}_1|^2 - |\mathbf{v}_2|^2) } }{2|\mathbf{v}_3|^2} - \frac{\mathbf{v}_1\cdot\mathbf{v}_3 - |\mathbf{v}_3|^2}{2|\mathbf{v}_3|^2}
+\f]
+
+where \f$\mathbf{v}_1\f$ and \f$\mathbf{v}_3\f$ are the vectors connecting the current position to the closest and second closest node of the path,
+respectfully and \f$i_1\f$ and \f$i_2\f$ are the projections of the closest and second closest frames of the path. \f$\mathbf{v}_2\f$, meanwhile, is the
+vector connecting the closest frame to the second closest frame. The distance from the path, \f$z\f$ is calculated using:
+
+\f[
+z = \sqrt{ \left[ |\mathbf{v}_1|^2 - |\mathbf{v}_2| \left( \frac{ \sqrt{( \mathbf{v}_1\cdot\mathbf{v}_2 )^2 - |\mathbf{v}_3|^2(|\mathbf{v}_1|^2 - |\mathbf{v}_2|^2) } }{2|\mathbf{v}_3|^2} - \frac{\mathbf{v}_1\cdot\mathbf{v}_3 - |\mathbf{v}_3|^2}{2|\mathbf{v}_3|^2} \right) \right]^2 }
+\f]
+
+The symbols here are as they were for \f$s\f$. If you would like to use these equations to calculate \f$s\f$ and \f$z\f$ then you should use the GPATH flag.
+The values of \f$s\f$ and \f$z\f$ can then be referenced using the gspath and gzpath labels.
+
\par Examples
+In the example below the path is defined using RMSD distance from frames.
+The reference frames in the path are defined in the pdb file. In this frame
+each configuration in the path is separated by a line containing just the word END.
+
+\verbatim
+p1: PATH REFERENCE=file.pdb TYPE=OPTIMAL LAMBDA=500.0
+PRINT ARG=p1.sss,p1.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+\endverbatim
+
+In the example below the path is defined using the values of two torsional angles (t1 and t2).
+In addition, the \f$s\f$ and \f$z\f$ are calculated using the geometric expressions described
+above rather than the alegebraic expressions that are used by default.
+
+\verbatim
+t1: TORSION ATOMS=5,7,9,15
+t2: TORSION ATOMS=7,9,15,17
+pp: PATH TYPE=EUCLIDEAN REFERENCE=epath.pdb GPATH NOSPATH NOZPATH
+PRINT ARG=pp.* FILE=colvar
+\endverbatim
+
+Notice that the LAMBDA parameter is not required here as we are not calculating \f$s\f$ and \f$s\f$
+using the algebraic formulae defined earlier. The positions of the frames in the path are defined
+in the file epath.pdb. An extract from this file looks as shown below.
+
+\verbatim
+REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053
+END
+REMARK ARG=t1,t2 t1=-4.11 t2=3.75
+END
+REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947
+END
+\endverbatim
+
+The remarks in this pdb file tell PLUMED the labels that are being used to define the position in the
+high dimensional space and the values that these arguments have at each point on the path.
+
*/
//+ENDPLUMEDOC
@@ -66,7 +122,7 @@ PLUMED_REGISTER_ACTION(Path,"PATH")
void Path::registerKeywords( Keywords& keys ){
PathBase::registerKeywords( keys ); keys.remove("PROPERTY");
keys.addFlag("NOSPATH",false,"do not calculate the spath position");
- keys.remove("LOWMEM");
+ keys.remove("LOWMEM"); keys.use("GPATH");
}
Path::Path(const ActionOptions& ao):
@@ -81,6 +137,7 @@ PathBase(ao)
if( getPropertyIndex("spath")!=0 || getNumberOfProperties()>1 ){
error("paths only work when there is a single property called sss being calculated");
}
+ if( getLambda()==0 ) error("you must set LAMBDA parameter in order to calculate spath position. Use LAMBDA/NOSPATH keyword");
empty="LABEL=spath";
addVessel("SPATH",empty,0);
}
diff --git a/src/mapping/PathBase.cpp b/src/mapping/PathBase.cpp
index e1ffa19eb..25c2862f9 100644
--- a/src/mapping/PathBase.cpp
+++ b/src/mapping/PathBase.cpp
@@ -27,7 +27,7 @@ namespace mapping{
void PathBase::registerKeywords( Keywords& keys ){
Mapping::registerKeywords( keys );
- keys.add("compulsory","LAMBDA","the value of the lambda parameter for paths");
+ keys.add("compulsory","LAMBDA","0","the value of the lambda parameter for paths");
keys.addFlag("NOZPATH",false,"do not calculate the zpath position");
}
@@ -47,7 +47,10 @@ Mapping(ao)
lockContributors();
std::string empty="LABEL=zpath";
- if(!noz) addVessel("ZPATH",empty,0);
+ if(!noz){
+ if( lambda==0 ) error("you must set LAMDBA value in order to calculate ZPATH coordinate. Use LAMBDA/NOZPATH keyword");
+ addVessel("ZPATH",empty,0);
+ }
}
double PathBase::getLambda(){
@@ -71,6 +74,7 @@ void PathBase::performTask( const unsigned& task_index, const unsigned& current,
}
double PathBase::transformHD( const double& dist, double& df ) const {
+ if( lambda==0 ){ df=1; return dist; }
double val = exp( -dist*lambda );
df = -lambda*val;
return val;
diff --git a/src/mapping/TrigonometricPathVessel.cpp b/src/mapping/TrigonometricPathVessel.cpp
new file mode 100755
index 000000000..669ebe8cf
--- /dev/null
+++ b/src/mapping/TrigonometricPathVessel.cpp
@@ -0,0 +1,245 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2013,2014 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "vesselbase/VesselRegister.h"
+#include "vesselbase/StoreDataVessel.h"
+#include "core/Value.h"
+#include "reference/ReferenceValuePack.h"
+#include "Mapping.h"
+
+namespace PLMD {
+namespace mapping {
+
+class TrigonometricPathVessel : public vesselbase::StoreDataVessel {
+private:
+ Value* sp;
+ Value* zp;
+ Mapping* mymap;
+ Matrix<Vector> myeig;
+ std::vector<Vector> mypack1_stashd;
+ MultiValue mydpack1, mydpack2, mydpack3;
+ ReferenceValuePack mypack1, mypack2, mypack3;
+public:
+ static void registerKeywords( Keywords& keys );
+ static void reserveKeyword( Keywords& keys );
+ TrigonometricPathVessel( const vesselbase::VesselOptions& da );
+ std::string description();
+ void resize();
+ void finish( const std::vector<double>& buffer );
+};
+
+PLUMED_REGISTER_VESSEL(TrigonometricPathVessel,"GPATH")
+
+void TrigonometricPathVessel::registerKeywords( Keywords& keys ){
+ StoreDataVessel::registerKeywords(keys);
+}
+
+void TrigonometricPathVessel::reserveKeyword( Keywords& keys ){
+ keys.reserve("vessel","GPATH","calculate the position on the path using trigonometry");
+ keys.addOutputComponent("gspath","GPATH","the position on the path calculated using trigonometry");
+ keys.addOutputComponent("gzpath","GPATH","the distance from the path calculated using trigonometry");
+}
+
+TrigonometricPathVessel::TrigonometricPathVessel( const vesselbase::VesselOptions& da ):
+StoreDataVessel(da),
+mydpack1( 1, getAction()->getNumberOfDerivatives() ),
+mydpack2( 1, getAction()->getNumberOfDerivatives() ),
+mydpack3( 1, getAction()->getNumberOfDerivatives() ),
+mypack1( 0, 0, mydpack1 ),
+mypack2( 0, 0, mydpack2 ),
+mypack3( 0, 0, mydpack3 )
+{
+ mymap=dynamic_cast<Mapping*>( getAction() );
+ plumed_massert( mymap, "Trigonometric path vessel can only be used with mappings");
+ // Retrieve the index of the property in the underlying mapping
+ if( mymap->getNumberOfProperties()!=1 ) error("cannot use trigonometric paths when there are multiple properties");
+
+ for(unsigned i=0;i<mymap->getFullNumberOfTasks();++i){
+ if( mymap->getTaskCode(i)!=mymap->getPositionInFullTaskList(i) ) error("mismatched tasks and codes");
+ }
+ mymap->addComponentWithDerivatives("gspath"); mymap->componentIsNotPeriodic("gspath");
+ sp=mymap->copyOutput( mymap->getNumberOfComponents()-1 ); sp->resizeDerivatives( mymap->getNumberOfDerivatives() );
+ mymap->addComponentWithDerivatives("gzpath"); mymap->componentIsNotPeriodic("gzpath");
+ zp=mymap->copyOutput( mymap->getNumberOfComponents()-1 ); zp->resizeDerivatives( mymap->getNumberOfDerivatives() );
+
+ // Check we have PCA
+ ReferenceConfiguration* ref0=mymap->getReferenceConfiguration(0);
+ for(unsigned i=0;i<mymap->getFullNumberOfTasks();++i){
+ if( !(mymap->getReferenceConfiguration(i))->pcaIsEnabledForThisReference() ) error("pca must be implemented in order to use trigometric path");
+ if( ref0->getName()!=(mymap->getReferenceConfiguration(i))->getName() ) error("cannot use mixed metrics");
+ if( mymap->getNumberOfAtoms()!=(mymap->getReferenceConfiguration(i))->getNumberOfReferencePositions() ) error("all frames must use the same set of atoms");
+ if( mymap->getNumberOfArguments()!=(mymap->getReferenceConfiguration(i))->getNumberOfReferenceArguments() ) error("all frames must use the same set of arguments");
+ }
+
+ myeig.resize( 1, mymap->getNumberOfAtoms() );
+ mypack1.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() ); ref0->setupPCAStorage( mypack1 );
+ mypack2.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() ); ref0->setupPCAStorage( mypack2 );
+ mypack3.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() );
+ for(unsigned i=0;i<mymap->getNumberOfAtoms();++i){ mypack1.setAtomIndex(i,i); mypack2.setAtomIndex(i,i); mypack3.setAtomIndex(i,i); }
+ mypack1_stashd.resize( mymap->getNumberOfAtoms() );
+}
+
+std::string TrigonometricPathVessel::description(){
+ return "values gspath and gzpath contain the position on and distance from the path calculated using trigonometry";
+}
+
+void TrigonometricPathVessel::resize(){
+ StoreDataVessel::resize();
+ if( getAction()->derivativesAreRequired() ){
+ unsigned nderivatives=getAction()->getNumberOfDerivatives();
+ sp->resizeDerivatives( nderivatives ); zp->resizeDerivatives( nderivatives );
+ }
+}
+
+void TrigonometricPathVessel::finish( const std::vector<double>& buffer ){
+ // Store the data calculated during mpi loop
+ StoreDataVessel::finish( buffer );
+
+ // Determine closest and second closest point to current position
+ double lambda=mymap->getLambda();
+ std::vector<double> dist( getNumberOfComponents() ), dist2( getNumberOfComponents() );;
+ retrieveSequentialValue( 0, false, dist );
+ retrieveSequentialValue( 1, false, dist2 );
+ unsigned iclose1=getStoreIndex(0), iclose2=getStoreIndex(1);
+ double mindist1=dist[0], mindist2=dist2[0];
+ if( lambda>0.0 ){
+ mindist1=-std::log( dist[0] ) / lambda;
+ mindist2=-std::log( dist2[0] ) / lambda;
+ }
+ if( mindist2<mindist1 ){
+ double tmp=mindist1; mindist1=mindist2; mindist2=tmp;
+ iclose1=getStoreIndex(1); iclose2=getStoreIndex(0);
+ }
+ for(unsigned i=2;i<getNumberOfStoredValues();++i){
+ retrieveSequentialValue( i, false, dist );
+ double ndist=dist[0];
+ if( lambda>0.0 ) ndist=-std::log( dist[0] ) / lambda;
+ if( ndist<mindist1 ){
+ mindist2=mindist1; iclose2=iclose1;
+ mindist1=ndist; iclose1=getStoreIndex(i);
+ } else if( ndist<mindist2 ){
+ mindist2=ndist; iclose2=getStoreIndex(i);
+ }
+ }
+ // And find third closest point
+ int isign = iclose1 - iclose2;
+ if( isign>1 ) isign=1; else if( isign<-1 ) isign=-1;
+ int iclose3 = iclose1 + isign; double v2v2;
+ // We now have to compute vectors connecting the three closest points to the
+ // new point
+ double v1v1 = (mymap->getReferenceConfiguration( iclose1 ))->calculate( mymap->getPositions(), mymap->getPbc(), mymap->getArguments(), mypack1, true );
+ double v3v3 = (mymap->getReferenceConfiguration( iclose2 ))->calculate( mymap->getPositions(), mymap->getPbc(), mymap->getArguments(), mypack3, true );
+ if( iclose3<0 || iclose3>=mymap->getFullNumberOfTasks() ){
+ ReferenceConfiguration* conf2=mymap->getReferenceConfiguration( iclose1 );
+ v2v2=(mymap->getReferenceConfiguration( iclose2 ))->calc( conf2->getReferencePositions(), mymap->getPbc(), mymap->getArguments(),
+ conf2->getReferenceArguments(), mypack2, true );
+ } else {
+ ReferenceConfiguration* conf2=mymap->getReferenceConfiguration( iclose3 );
+ v2v2=(mymap->getReferenceConfiguration( iclose1 ))->calc( conf2->getReferencePositions(), mymap->getPbc(), mymap->getArguments(),
+ conf2->getReferenceArguments(), mypack2, true );
+ }
+
+ // Calculate the dot product of v1 with v2
+ double v1v2=0; for(unsigned j=0;j<mymap->getNumberOfArguments();++j) v1v2-=0.25*mypack1.getArgumentDerivative(j)*mypack2.getArgumentDerivative(j);
+ // Calculate the dot product for the atoms using pca routines
+ if( mymap->getNumberOfAtoms()>0 ){
+ // Divide projection on pca by number of atoms here as this is what is done when
+ // calculating rmsd distance
+ double dnatoms=static_cast<double>( mymap->getNumberOfAtoms() );
+ for(unsigned i=0;i<mymap->getNumberOfAtoms();++i){
+ myeig(0,i) = -mypack2.getAtomsDisplacementVector()[i] / dnatoms; mypack1_stashd[i]=mypack1.getAtomDerivative(i);
+ }
+ v1v2 += (mymap->getReferenceConfiguration(iclose1))->projectAtomicDisplacementOnVector( 0, myeig, mymap->getPositions(), mypack1 );
+ }
+
+ // This computes s value
+ double spacing = mymap->getPropertyValue( iclose1, 0 ) - mymap->getPropertyValue( iclose2, 0 );
+ double root = sqrt( v1v2*v1v2 - v2v2 * ( v1v1 - v3v3) );
+ double dx = 0.5 * ( (root - v1v2) / v2v2 - 1.);
+ double path_s = mymap->getPropertyValue(iclose1, 0) + spacing * dx; sp->set( path_s );
+ double fact = 0.25*spacing / v2v2;
+ // Derivative of s wrt arguments
+ for(unsigned i=0;i<mymap->getNumberOfArguments();++i){
+ sp->setDerivative( i, fact*( mypack2.getArgumentDerivative(i) + (v2v2 * (-mypack1.getArgumentDerivative(i) + mypack3.getArgumentDerivative(i))
+ - v1v2*mypack2.getArgumentDerivative(i) )/root ) );
+ }
+ // Derivative of s wrt atoms
+ unsigned narg=mymap->getNumberOfArguments(); Tensor vir; vir.zero(); fact = 0.5*spacing / v2v2;
+ if( mymap->getNumberOfAtoms()>0 ){
+ for(unsigned i=0;i<mymap->getNumberOfAtoms();++i){
+ Vector ader = fact*(( v1v2*mypack1.getAtomDerivative(i) + 0.5*v2v2*(-mypack1_stashd[i] + mypack3.getAtomDerivative(i) ) )/root - mypack1.getAtomDerivative(i) );
+ for(unsigned k=0;k<3;++k) sp->setDerivative( narg+3*i+k, ader[k] );
+ vir-=Tensor( mymap->getPosition(i), ader );
+ }
+ // Set the virial
+ unsigned nbase=narg+3*mymap->getNumberOfAtoms();
+ for(unsigned i=0;i<3;++i) for(unsigned j=0;j<3;++j) sp->setDerivative( nbase+3*i+j, vir(i,j) );
+ }
+
+ // Now compute z value
+ ReferenceConfiguration* conf2=mymap->getReferenceConfiguration( iclose1 );
+ double v4v4=(mymap->getReferenceConfiguration( iclose2 ))->calc( conf2->getReferencePositions(), mymap->getPbc(), mymap->getArguments(),
+ conf2->getReferenceArguments(), mypack2, true );
+ // First part of z due to arguments
+ double proj=0, path_z = v1v1 + dx*dx*v4v4;
+ for(unsigned i=0;i<mymap->getNumberOfArguments();++i) path_z -= 0.5*dx*mypack1.getArgumentDerivative(i)*mypack2.getArgumentDerivative(i);
+ // Next part of z due to atoms
+ double dnatoms=static_cast<double>( mymap->getNumberOfAtoms() );
+ for(unsigned i=0;i<mymap->getNumberOfAtoms();++i) myeig(0,i) = mypack2.getAtomsDisplacementVector()[i] / dnatoms;
+ if( mymap->getNumberOfAtoms()>0 ){
+ proj = (mymap->getReferenceConfiguration(iclose1))->projectAtomicDisplacementOnVector( 0, myeig, mymap->getPositions(), mypack1 );
+ path_z -= 2*dx*proj;
+ }
+
+ // Derivatives for z path
+ path_z = sqrt(path_z); zp->set( path_z ); vir.zero();
+ for(unsigned i=0;i<mymap->getNumberOfArguments();++i) zp->setDerivative( i, (mypack1.getArgumentDerivative(i) - dx*mypack2.getArgumentDerivative(i))/(2.0*path_z) );
+ // Derivative wrt atoms
+ if( mymap->getNumberOfAtoms()>0 ){
+ for(unsigned i=0;i<mymap->getNumberOfAtoms();++i){
+ Vector dxder; for(unsigned k=0;k<3;++k) dxder[k] = ( 2*v4v4*dx - 2*proj )*spacing*sp->getDerivative( narg + 3*i+k );
+ Vector ader = ( mypack1_stashd[i] - 2.*dx*mypack1.getAtomDerivative(i) + dxder ) / (2.0*path_z);
+ for(unsigned k=0;k<3;++k) zp->setDerivative( narg+3*i+k, ader[k] );
+ vir-=Tensor( mymap->getPosition(i), ader );
+ }
+ // Set the virial
+ unsigned nbase=narg+3*mymap->getNumberOfAtoms();
+ for(unsigned i=0;i<3;++i) for(unsigned j=0;j<3;++j) zp->setDerivative( nbase+3*i+j, vir(i,j) );
+ }
+}
+
+bool TrigonometricPathVessel::applyForce( std::vector<double>& forces ){
+ std::vector<double> tmpforce( forces.size(), 0.0 );
+ forces.assign(forces.size(),0.0); bool wasforced=false;
+ if( sp->applyForce( tmpforce ) ){
+ wasforced=true;
+ for(unsigned j=0;j<forces.size();++j) forces[j]+=tmpforce[j];
+ }
+ tmpforce.assign(forces.size(),0.0);
+ if( zp->applyForce( tmpforce ) ){
+ wasforced=true;
+ for(unsigned j=0;j<forces.size();++j) forces[j]+=tmpforce[j];
+ }
+ return wasforced;
+}
+
+}
+}
diff --git a/src/mapping/TrigonometricPathVessel.h b/src/mapping/TrigonometricPathVessel.h
new file mode 100644
index 000000000..8e9b1f268
--- /dev/null
+++ b/src/mapping/TrigonometricPathVessel.h
@@ -0,0 +1,60 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2013-2016 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_mapping_TrigonometricPathVessel_h
+#define __PLUMED_mapping_TrigonometricPathVessel_h
+
+#include "vesselbase/StoreDataVessel.h"
+#include "reference/ReferenceValuePack.h"
+#include "reference/Direction.h"
+#include "core/Value.h"
+#include "Mapping.h"
+
+namespace PLMD {
+namespace mapping {
+
+class TrigonometricPathVessel : public vesselbase::StoreDataVessel {
+friend class AdaptivePath;
+private:
+ Value* sp;
+ Value* zp;
+ Mapping* mymap;
+ double dx;
+ std::vector<double> cargs;
+ unsigned iclose1, iclose2;
+ Direction projdir;
+ std::vector<double> mypack1_stashd_args;
+ std::vector<Vector> mypack1_stashd_atoms;
+ MultiValue mydpack1, mydpack2, mydpack3;
+ ReferenceValuePack mypack1, mypack2, mypack3;
+public:
+ static void registerKeywords( Keywords& keys );
+ static void reserveKeyword( Keywords& keys );
+ TrigonometricPathVessel( const vesselbase::VesselOptions& da );
+ std::string description();
+ void resize();
+ void finish( const std::vector<double>& buffer );
+ bool applyForce(std::vector<double>&);
+};
+
+}
+}
+#endif
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index c8657d85e..efd51088e 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -2293,3 +2293,19 @@ eprint = {
}
+@article{bernd-path
+ title = {Path Finding on High-Dimensional Free Energy Landscapes},
+ author = {D\'{\i}az Leines, Grisell and Ensing, Bernd},
+ journal = {Phys. Rev. Lett.},
+ volume = {109},
+ issue = {2},
+ pages = {020601},
+ numpages = {4},
+ year = {2012},
+ month = {Jul},
+ publisher = {American Physical Society},
+ doi = {10.1103/PhysRevLett.109.020601},
+ url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.020601}
+}
+
+
--
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