diff --git a/regtest/dimred/rt-smap-pointwise/Makefile b/regtest/dimred/rt-smap-pointwise/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/dimred/rt-smap-pointwise/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/dimred/rt-smap-pointwise/config b/regtest/dimred/rt-smap-pointwise/config
new file mode 100644
index 0000000000000000000000000000000000000000..bc4e14b1c2d401ec57fe18e4aaba972a0ee71644
--- /dev/null
+++ b/regtest/dimred/rt-smap-pointwise/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --noatoms"
diff --git a/regtest/dimred/rt-smap-pointwise/plumed.dat b/regtest/dimred/rt-smap-pointwise/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..eee95dbcc64d341932d9079f35b3a6f6ffd0baaf
--- /dev/null
+++ b/regtest/dimred/rt-smap-pointwise/plumed.dat
@@ -0,0 +1,11 @@
+d1: READ FILE=plumed.in VALUES=c1
+d2: READ FILE=plumed.in VALUES=c2
+d3: READ FILE=plumed.in VALUES=c3
+
+dists: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1,d2,d3
+mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=dists NLOW_DIM=2
+
+smapc: SKETCHMAP_CONJGRAD USE_OUTPUT_DATA_FROM=mds HIGH_DIM_FUNCTION={SMAP R_0=2 A=3 B=9} LOW_DIM_FUNCTION={SMAP R_0=2 A=2 B=2} CGTOL=1E-2
+smapp: SKETCHMAP_POINTWISE USE_OUTPUT_DATA_FROM=smapc FGRID_SIZE=50,50 CGTOL=1E-2 NCYCLES=2
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smapp FILE=smap FMT=%8.4f
+
diff --git a/regtest/dimred/rt-smap-pointwise/plumed.in b/regtest/dimred/rt-smap-pointwise/plumed.in
new file mode 100644
index 0000000000000000000000000000000000000000..1c96756a462fc47e3556ce87f26c0158dea1f4e5
--- /dev/null
+++ b/regtest/dimred/rt-smap-pointwise/plumed.in
@@ -0,0 +1,507 @@
+#! FIELDS time c1 c2 c3 c.bias x
+#! SET min_c1 -pi
+#! SET max_c1 pi
+#! SET min_c2 -pi
+#! SET max_c2 pi
+#! SET min_c3 -pi
+#! SET max_c3 pi
+1 -1.63647 -2.19448 1.145 19 1
+2 1.47231 0.983589 -2.05682 11 2
+3 1.47989 2.70527 1.23769 6 3
+4 -1.66607 1.28149 -0.842482 30 4
+5 -2.57117 -1.66954 -1.95307 6 5
+6 -1.75009 1.06779 2.29045 12 6
+7 0.552083 -1.96243 -1.59225 8 7
+8 1.42691 -0.474587 1.43612 6 8
+9 1.72338 -2.00472 2.97464 2 9
+10 1.89071 -1.7752 -0.0245318 3 10
+11 -1.29551 -3.10719 -1.36093 7 11
+12 0.0654693 1.3653 1.47119 12 12
+13 -1.42348 -1.2069 2.83669 4 13
+14 1.98618 1.57369 -0.28893 3 14
+15 -1.24978 -0.330908 -1.73867 6 15
+16 2.64491 1.30507 1.6579 8 16
+17 3.01208 2.00737 -1.77873 2 17
+18 2.92017 -1.75878 1.56299 6 18
+19 1.8789 -0.709893 -1.50219 12 19
+20 -0.0326084 -1.53443 1.57965 7 20
+21 0.0280411 1.65644 -1.22987 4 21
+22 -1.82688 2.15514 0.911059 7 22
+23 1.43649 2.81711 -1.39397 8 23
+24 -1.86112 -0.353627 1.31613 9 24
+25 -1.72389 -1.40666 -0.482592 7 25
+26 1.28044 1.66349 2.63232 6 26
+27 -1.22956 1.76731 -2.58239 2 27
+28 -1.04164 -1.82081 -2.14735 9 28
+29 1.47117 -1.9116 1.31689 18 29
+30 1.34394 0.884897 1.49173 23 30
+31 1.91058 -2.20125 -1.52227 11 31
+32 -1.977 0.824297 -2.0655 10 32
+33 -0.891642 2.06399 2.01779 6 33
+34 -1.37642 0.819211 1.09606 10 34
+35 -2.58168 1.94737 1.90133 8 35
+36 -0.541078 -1.31761 -1.16741 6 36
+37 -1.64394 3.14031 1.88571 6 37
+38 -2.22261 -1.64303 2.03879 17 38
+39 -2.09535 2.1275 -1.63039 9 39
+40 2.7014 -1.4336 -1.09538 3 40
+41 1.72741 1.9851 -2.57642 4 41
+42 1.08422 1.25062 -0.936592 13 42
+43 1.4905 -1.20877 -2.468 8 43
+44 -1.12808 -1.22831 1.63709 11 44
+45 1.2005 1.53337 0.515166 6 45
+46 2.2992 1.14057 -1.27738 4 46
+47 1.38347 -1.1783 2.29012 18 47
+48 1.29951 0.164676 -1.31851 7 48
+49 -1.07504 1.91924 -1.4454 22 49
+50 -1.89997 -2.25987 -1.29817 17 50
+51 1.2073 -1.36815 -1.04265 19 51
+52 -2.07319 -0.982366 -1.35099 10 52
+53 -0.994843 0.775998 -1.78413 5 53
+54 0.897226 1.88556 -1.99939 8 54
+55 -1.30664 1.69025 0.0148277 4 55
+56 0.953204 1.81632 1.62528 12 56
+57 -1.4296 -1.4063 0.552758 7 57
+58 -1.34139 -2.14991 2.09122 13 58
+59 -0.83184 1.68383 1.11277 8 59
+60 1.98763 2.01562 1.81554 12 60
+61 2.19586 -1.12566 1.74186 14 61
+62 1.84723 1.94637 -1.57797 23 62
+63 1.36218 -1.11518 0.717682 7 63
+64 1.15504 -2.7246 1.69724 5 64
+65 -2.23464 1.07777 1.4829 15 65
+66 -1.59746 -2.01002 -2.98904 3 66
+67 -2.2027 -1.31505 1.1635 15 67
+68 -2.15063 1.69416 -2.47704 3 68
+69 -2.78959 1.26451 -1.49435 5 69
+70 -1.43132 -1.05526 -2.50049 4 70
+71 2.05708 1.70377 0.947851 16 71
+72 2.01027 0.226763 1.52926 8 72
+73 1.56602 -2.10779 -2.40217 7 73
+74 0.92587 -1.21746 1.50768 19 74
+75 -1.671 2.85028 -2.0909 2 75
+76 -1.59495 1.67909 1.65932 26 76
+77 -1.81944 0.349547 -1.35265 2 77
+78 1.94921 -3.0354 -1.94266 5 78
+79 2.21765 -2.10399 1.92621 7 79
+80 2.19097 -1.45093 -2.02965 19 80
+81 -1.08339 -1.98184 -1.30493 19 81
+82 -1.79406 -0.881555 2.04358 11 82
+83 1.85927 1.2931 3.13794 6 83
+84 -1.72866 1.61997 2.9389 5 84
+85 -2.63929 -1.87572 -1.12806 3 85
+86 0.957133 -1.89722 2.16235 10 86
+87 1.29135 2.19124 -0.84659 4 87
+88 2.29316 -1.66207 1.00964 4 88
+89 -1.42978 -2.60048 -2.01651 4 89
+90 1.96159 -2.90094 1.611 9 90
+91 1.91366 -1.73615 -0.844004 9 91
+92 0.979138 -1.17623 -1.80628 7 92
+93 -1.72056 0.42656 1.78245 10 93
+94 -0.443805 1.7454 -1.92402 6 94
+95 -1.61635 -3.05639 1.08494 4 95
+96 -1.29194 2.53722 1.48399 14 96
+97 -0.953079 1.24863 1.88431 9 97
+98 -2.05528 -2.45779 1.80107 10 98
+99 -0.221246 2.10434 1.50952 2 99
+100 -0.182818 -1.60361 -1.81456 5 100
+101 -1.51945 2.05797 -0.784709 9 101
+102 1.37743 0.893437 2.28249 4 102
+103 1.28997 -1.33648 3.06037 3 103
+104 2.79069 -1.95302 -1.6802 4 104
+105 -0.833397 -1.91489 1.40003 9 105
+106 -0.923471 -1.03619 -1.83577 8 106
+107 -1.70938 -1.43348 -1.87475 34 107
+108 -1.73033 1.4039 -1.61141 32 108
+109 1.28195 -2.39583 -1.11096 4 109
+110 1.13983 1.56889 -2.84931 3 110
+111 1.28181 -1.84368 0.440356 6 111
+112 -2.11477 -1.46891 -2.52829 4 112
+113 -1.29032 -1.25282 -1.12249 19 113
+114 1.524 -0.149291 2.10372 3 114
+115 1.3711 -1.21953 -0.337645 1 115
+116 1.9697 1.05201 1.84027 26 116
+117 2.11172 0.609152 -1.74726 2 117
+118 2.38571 1.54293 -1.88175 16 118
+119 1.27072 -1.84433 -1.75532 26 119
+120 -3.10483 1.58317 1.24842 4 120
+121 -0.728453 1.42758 -1.03949 3 121
+122 2.91775 -1.03802 1.64277 3 122
+123 -2.34403 1.66186 1.02773 6 123
+124 1.1174 -0.529666 -1.3615 3 124
+125 1.34577 -2.57169 -1.89917 3 125
+126 0.855902 1.24457 1.10878 4 126
+127 -2.00568 1.85456 2.31326 13 127
+128 0.461747 1.36519 -1.78053 7 128
+129 -1.10835 -1.71029 -0.301155 2 129
+130 1.98188 1.4412 2.42983 9 130
+131 1.3738 2.02601 1.07898 14 131
+132 -3.12153 -1.12406 -1.52863 3 132
+133 0.973417 0.798397 -1.5984 7 133
+134 -1.02673 -1.58574 2.40129 9 134
+135 2.03247 -1.59806 2.37249 6 135
+136 0.813446 1.40205 2.1708 10 136
+137 -2.32255 -1.98138 0.993494 7 137
+138 1.5136 2.41477 2.13363 6 138
+139 1.7459 0.913934 0.928745 12 139
+140 1.29831 1.4599 -1.58554 18 140
+141 0.734143 -1.78676 1.16545 5 141
+142 2.52419 2.0284 1.38121 8 142
+143 -1.12957 -0.601763 1.34766 9 143
+144 -1.13036 2.53482 -1.7449 7 144
+145 1.32697 0.201305 1.43499 11 145
+146 -2.85856 -1.50355 1.17584 6 146
+147 -1.92607 1.45763 -0.237063 1 147
+148 0.256291 1.75664 1.99598 2 148
+149 -1.97437 3.11764 -1.38718 4 149
+150 1.72818 0.756881 -1.20324 4 150
+151 1.81925 -0.167488 -1.90989 2 151
+152 -1.31058 1.57911 2.38692 12 152
+153 -2.85523 -1.41343 1.93394 5 153
+154 1.83809 1.35882 0.355813 4 154
+155 -1.13911 1.39804 -2.01585 25 155
+156 1.58172 -2.15484 2.20519 16 156
+157 -1.38611 1.52142 0.66538 4 157
+158 0.939605 -1.6039 -2.32807 12 158
+159 -2.21134 1.63672 -1.18424 14 159
+160 -1.55332 2.19204 -2.17384 10 160
+161 2.95494 -1.45283 -2.09543 2 161
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+163 1.58656 -1.28904 1.52897 36 163
+164 0.890351 2.18885 -1.40813 6 164
+165 0.460815 -1.34114 -1.37693 6 165
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+167 3.07079 2.11058 1.77787 1 167
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+169 -1.96809 -1.55174 2.98287 2 169
+170 1.94131 1.62799 -1.01131 14 170
+171 -0.356731 1.19078 -1.59029 7 171
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+173 1.469 1.44797 1.95943 31 173
+174 -2.74106 1.32423 1.82692 2 174
+175 -1.61336 -1.6341 1.5005 25 175
+176 -0.547322 -1.72491 1.94823 8 176
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+179 1.35278 1.63704 -0.368613 4 179
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+181 -2.09646 2.27962 1.4727 16 181
+182 -1.63049 0.293356 -2.10417 2 182
+183 -2.58561 -1.9418 1.61349 8 183
+184 -1.37368 1.21401 -3.01211 4 184
+185 2.41502 2.05352 -1.32033 5 185
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+200 -1.7232 -2.11297 -2.25102 11 200
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+265 1.53117 -2.3224 1.71172 18 265
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+313 1.72676 -2.19959 -1.05138 8 313
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+315 1.40509 0.534067 -1.87471 11 315
+316 -1.46741 -1.52008 -2.35428 23 316
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+318 -0.513863 1.45757 1.90468 4 318
+319 2.40767 1.32685 2.08034 4 319
+320 3.09924 0.968579 -1.47155 1 320
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+322 1.98096 -1.38973 -0.300818 3 322
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+329 -1.09624 -1.46139 0.103988 4 329
+330 2.58376 -1.35229 -1.78481 5 330
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+332 0.998608 2.07373 0.797021 4 332
+333 1.24299 1.40287 0.0256702 2 333
+334 -1.28743 1.77443 3.00009 2 334
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+336 -2.36199 1.14983 -1.86629 11 336
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+339 -1.45105 -1.69373 -1.34101 44 339
+340 1.23061 1.52012 1.38893 21 340
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+342 -1.86003 -2.67753 1.43975 7 342
+343 -0.862712 -0.847562 1.67546 2 343
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+345 -0.00285021 -1.21727 -1.63241 4 345
+346 -1.93665 -2.81138 -1.6835 3 346
+347 2.09469 -1.91202 -1.83194 9 347
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+350 1.4425 0.8857 -1.5823 18 350
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diff --git a/regtest/dimred/rt-smap-pointwise/smap.reference b/regtest/dimred/rt-smap-pointwise/smap.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d96c6d38cb5e8279622fbdc786d1ea0d5e22edbe
--- /dev/null
+++ b/regtest/dimred/rt-smap-pointwise/smap.reference
@@ -0,0 +1,501 @@
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+ 5.6824 1.2078 1.0000
+ -4.3718 0.1193 1.0000
+ 1.8787 0.6567 1.0000
+ 5.3404 -2.5249 1.0000
+ -1.7005 2.3111 1.0000
+ -5.2309 0.6639 1.0000
+ 2.1904 -3.9137 1.0000
+ -5.6694 0.1848 1.0000
+ -5.4859 -0.8253 1.0000
+ -2.2562 0.5309 1.0000
+ 6.2766 0.6444 1.0000
+ -4.7150 3.5143 1.0000
+ 5.5969 -3.5072 1.0000
+ 2.2238 -1.1133 1.0000
+ 6.2345 -3.0257 1.0000
+ -4.1005 4.1475 1.0000
+ 2.3609 0.3494 1.0000
+ 4.0160 -4.0822 1.0000
+ 6.6515 0.4489 1.0000
+ -5.6528 0.0096 1.0000
+ -6.2342 -1.3671 1.0000
+ -4.9060 1.9404 1.0000
+ -2.0738 3.9649 1.0000
+ -1.4973 3.1061 1.0000
+ 2.5283 1.2021 1.0000
+ 4.9401 -3.8940 1.0000
+ 5.6557 0.3125 1.0000
+ -5.5718 0.2760 1.0000
+ 5.5857 0.5607 1.0000
+ -0.6835 3.8505 1.0000
+ -5.3622 1.1211 1.0000
+ 2.6050 1.1257 1.0000
+ 2.5083 -0.1564 1.0000
+ 1.3028 -3.3076 1.0000
+ -4.4274 4.9702 1.0000
+ -5.8723 -0.6776 1.0000
+ -2.7241 -2.4990 1.0000
+ -6.3018 2.1387 1.0000
+ -5.0311 3.6594 1.0000
+ -1.4627 3.6191 1.0000
+ 5.0878 -2.9338 1.0000
+ 2.2808 -0.5049 1.0000
+ -5.0366 1.2141 1.0000
+ -1.2250 4.0075 1.0000
+ -6.1598 0.1747 1.0000
+ 1.1940 0.6620 1.0000
+ 1.6647 -4.1124 1.0000
+ -1.6645 4.1602 1.0000
+ 5.0132 -3.6581 1.0000
+ 4.8597 0.3512 1.0000
+ -4.5186 4.0248 1.0000
+ -3.4156 -1.6196 1.0000
+ 2.0822 2.1502 1.0000
+ 2.8442 0.0015 1.0000
+ 5.4686 0.4111 1.0000
+ -5.6395 -0.3458 1.0000
+ -1.8898 1.6341 1.0000
+ -3.9043 3.2397 1.0000
+ 1.0300 -2.0008 1.0000
+ 1.1832 -2.8884 1.0000
+ 4.9343 -3.2012 1.0000
+ -1.5160 3.7335 1.0000
+ 5.1401 1.5135 1.0000
+ 4.0487 -4.2660 1.0000
+ -2.9240 -1.4123 1.0000
+ -5.9116 -0.0633 1.0000
+ 4.2579 -3.0407 1.0000
+ -0.8296 3.3822 1.0000
+ -2.7071 -1.1069 1.0000
+ -2.7210 -0.7449 1.0000
+ 5.5485 2.4891 1.0000
+ 5.1309 -2.4330 1.0000
+ -5.2133 3.3464 1.0000
+ 6.4496 -2.0787 1.0000
+ 2.1461 -4.0773 1.0000
+ 5.4433 0.7440 1.0000
+ 5.2924 -2.0442 1.0000
+ -5.0260 -1.2691 1.0000
+ -2.8337 -1.5024 1.0000
+ 1.1034 -2.7215 1.0000
+ 5.6394 0.7115 1.0000
+ -3.0393 -0.4510 1.0000
+ 1.8340 0.1687 1.0000
+ -2.4183 4.3338 1.0000
+ -4.7905 3.2253 1.0000
+ -5.2252 0.1057 1.0000
+ 4.7636 1.6877 1.0000
+ 5.3424 -1.5572 1.0000
+ 1.5354 -3.8604 1.0000
+ 1.5210 -3.7729 1.0000
+ 2.2053 -0.4145 1.0000
+ -4.6691 3.0825 1.0000
+ 4.6840 -3.0266 1.0000
+ -6.2147 -0.2588 1.0000
+ -1.1344 3.8072 1.0000
+ 5.3259 1.3584 1.0000
+ 5.4348 0.8707 1.0000
+ -5.6025 -0.3176 1.0000
+ -5.1897 3.5830 1.0000
+ 3.8624 0.0599 1.0000
+ -4.2765 -1.6524 1.0000
+ -2.1582 -1.2911 1.0000
+ 5.1667 -3.5186 1.0000
+ -0.7057 4.5120 1.0000
+ -1.4440 3.3190 1.0000
+ -5.6286 -0.6953 1.0000
+ 2.0154 -2.8589 1.0000
+ -4.2649 4.1021 1.0000
+ -5.3759 3.6792 1.0000
+ 5.1772 -2.4891 1.0000
+ 2.2280 0.6540 1.0000
+ -5.6788 0.0963 1.0000
+ 3.5975 -2.8988 1.0000
+ 5.4319 -1.2397 1.0000
+ 5.1773 -4.6896 1.0000
+ 1.8494 -3.5592 1.0000
+ 1.3219 -3.0337 1.0000
+ -3.4454 -0.1875 1.0000
+ -1.9853 2.8475 1.0000
+ 1.9971 -2.4466 1.0000
+ -1.8034 2.9764 1.0000
+ 5.1495 -3.7334 1.0000
+ 5.2055 -3.2707 1.0000
+ 4.0473 1.7715 1.0000
+ -3.1196 -1.6958 1.0000
+ 2.1012 -2.7491 1.0000
+ 5.4585 0.8838 1.0000
+ -4.7178 4.0548 1.0000
+ 2.0162 -2.3651 1.0000
+ 2.5100 -3.9761 1.0000
+ -5.9971 2.9357 1.0000
+ -5.2407 3.6835 1.0000
+ -1.0311 2.8498 1.0000
+ 3.0793 0.1605 1.0000
+ 1.6189 -3.2385 1.0000
+ 4.7915 -3.8796 1.0000
+ -3.7551 -1.7339 1.0000
+ -3.3861 3.0492 1.0000
+ -1.3489 3.8031 1.0000
+ 3.5158 1.6017 1.0000
+ 4.9614 -3.7442 1.0000
+ -2.6132 -1.2556 1.0000
+ 0.9985 -4.4336 1.0000
+ 1.1995 -2.9469 1.0000
diff --git a/regtest/dimred/rt-smap-read/Makefile b/regtest/dimred/rt-smap-read/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/dimred/rt-smap-read/config b/regtest/dimred/rt-smap-read/config
new file mode 100644
index 0000000000000000000000000000000000000000..bc4e14b1c2d401ec57fe18e4aaba972a0ee71644
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --noatoms"
diff --git a/regtest/dimred/rt-smap-read/plumed.dat b/regtest/dimred/rt-smap-read/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..2aa205f6d16fc3be4282a3e52c516bd0b071e713
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/plumed.dat
@@ -0,0 +1,6 @@
+d1: READ FILE=swiss.dat VALUES=c1
+d2: READ FILE=swiss.dat VALUES=c2
+d3: READ FILE=swiss.dat VALUES=c3
+
+smap: SKETCHMAP_READ REFERENCE=smap.pdb TYPE=EUCLIDEAN PROPERTY=smap.1,smap.2 HIGH_DIM_FUNCTION={SMAP R_0=4 A=3 B=2} LOW_DIM_FUNCTION={SMAP R_0=4 A=1 B=2}
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap FMT=%8.4f FILE=projections
diff --git a/regtest/dimred/rt-smap-read/projections.reference b/regtest/dimred/rt-smap-read/projections.reference
new file mode 100644
index 0000000000000000000000000000000000000000..a0f0726b48ae316d7ffc2db129e5c64f922649ea
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/projections.reference
@@ -0,0 +1,85 @@
+#! FIELDS smap.1 smap.2 weight
+ 15.5177 22.0853 0.0539
+ 11.8369 21.4021 0.0359
+ 6.4594 20.6655 0.0359
+ 1.3187 20.1859 0.0359
+ -3.8628 19.9176 0.0359
+ -9.0345 19.8723 0.0359
+-14.1290 20.0774 0.0359
+-19.0152 20.5648 0.0359
+-22.8200 21.2599 0.0359
+ 21.9351 18.6099 0.0060
+ 17.5205 19.8444 0.0060
+ 12.1296 18.1641 0.0060
+ 6.8477 17.6039 0.0060
+ 1.5502 17.1278 0.0060
+ -3.7777 16.8540 0.0060
+ -9.1068 16.7956 0.0060
+-14.4023 16.9532 0.0060
+-19.6583 17.3636 0.0060
+-24.5875 18.7694 0.0060
+ 24.1142 12.7668 0.0060
+ 19.9632 12.0777 0.0060
+ 14.3142 10.6214 0.0060
+ 8.3102 9.4373 0.0060
+ 2.3488 8.7628 0.0060
+ -3.6017 8.4574 0.0060
+ -9.5728 8.5051 0.0060
+-15.5809 8.9446 0.0060
+-21.4386 9.7588 0.0060
+-25.7059 10.2594 0.0060
+ 25.2679 7.2381 0.0060
+ 21.0871 6.3813 0.0060
+ 15.3032 5.0403 0.0060
+ 9.1687 3.8298 0.0060
+ 2.8923 3.0443 0.0060
+ -3.4468 2.7032 0.0060
+ -9.7557 2.7995 0.0060
+-15.9742 3.3065 0.0060
+-21.9158 4.0154 0.0060
+-26.1744 4.4440 0.0060
+ 26.1869 1.9691 0.0060
+ 21.9639 1.1043 0.0060
+ 16.1299 -0.1727 0.0060
+ 9.9981 -1.3417 0.0060
+ 3.4224 -2.0209 0.0060
+ -3.3811 -2.3964 0.0060
+ -9.9792 -2.4433 0.0060
+-16.2321 -1.9579 0.0060
+-22.2339 -1.3282 0.0060
+-26.5380 -0.9185 0.0060
+ 27.1339 -3.1836 0.0060
+ 22.9209 -4.0880 0.0060
+ 17.1121 -5.2944 0.0060
+ 11.3526 -6.1233 0.0060
+ 4.1556 -5.8965 0.0060
+ -3.6735 -6.3365 0.0060
+-10.7656 -7.3589 0.0060
+-16.6162 -7.1515 0.0060
+-22.6686 -6.5939 0.0060
+-26.9893 -6.1742 0.0060
+ 28.2546 -8.3473 0.0060
+ 24.1048 -9.3495 0.0060
+ 18.4223 -10.6211 0.0060
+ 13.7502 -11.5441 0.0060
+-12.5143 -13.0607 0.0060
+-17.2884 -12.6914 0.0060
+-23.3012 -12.0910 0.0060
+-27.6364 -11.6054 0.0060
+ 29.7251 -14.2088 0.0060
+ 25.6739 -16.1431 0.0060
+ 20.2705 -17.5318 0.0060
+ 15.6004 -19.0821 0.0060
+-13.7472 -21.5400 0.0060
+-18.5937 -20.1251 0.0060
+-23.8117 -19.5738 0.0060
+-28.7350 -19.8396 0.0060
+ 31.9017 -21.3482 0.0060
+ 27.2513 -20.6509 0.0120
+ 20.3226 -21.0994 0.0180
+ 16.8655 -21.8287 0.0359
+-15.3267 -24.1385 0.0359
+-19.0614 -23.4211 0.0299
+-23.9223 -22.8875 0.0299
+-27.7863 -22.7959 0.0299
+ 33.9584 -23.2784 0.0659
diff --git a/regtest/dimred/rt-smap-read/smap.pdb b/regtest/dimred/rt-smap-read/smap.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..d8f7437041263cafc30a4218f749d9ba8f8bf038
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/smap.pdb
@@ -0,0 +1,588 @@
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=9.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=15.5177 smap.2=22.0853
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=3.5000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=11.8369 smap.2=21.4021
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=7.0000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=6.4594 smap.2=20.6655
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=10.5000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=1.3187 smap.2=20.1859
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=14.0000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.8628 smap.2=19.9176
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=17.5000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-9.0345 smap.2=19.8723
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=21.0000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-14.1290 smap.2=20.0774
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=24.5000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-19.0152 smap.2=20.5648
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=28.0000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-22.8200 smap.2=21.2599
+REMARK ARG=d1,d2,d3
+REMARK d1=6.0322 d2=31.5000 d3=3.3223
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=21.9351 smap.2=18.6099
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=0.0000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=17.5205 smap.2=19.8444
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=3.5000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=12.1296 smap.2=18.1641
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=7.0000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=6.8477 smap.2=17.6039
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=10.5000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=1.5502 smap.2=17.1278
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=14.0000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.7777 smap.2=16.8540
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=17.5000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-9.1068 smap.2=16.7956
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=21.0000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-14.4023 smap.2=16.9532
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=24.5000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-19.6583 smap.2=17.3636
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=28.0000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-24.5875 smap.2=18.7694
+REMARK ARG=d1,d2,d3
+REMARK d1=4.1457 d2=31.5000 d3=6.0755
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=24.1142 smap.2=12.7668
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=0.0000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=19.9632 smap.2=12.0777
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=3.5000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=14.3142 smap.2=10.6214
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=7.0000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=8.3102 smap.2=9.4373
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=10.5000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=2.3488 smap.2=8.7628
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=14.0000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.6017 smap.2=8.4574
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=17.5000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-9.5728 smap.2=8.5051
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=21.0000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-15.5809 smap.2=8.9446
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=24.5000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-21.4386 smap.2=9.7588
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=28.0000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-25.7059 smap.2=10.2594
+REMARK ARG=d1,d2,d3
+REMARK d1=1.2318 d2=31.5000 d3=7.6974
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=25.2679 smap.2=7.2381
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=0.0000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=21.0871 smap.2=6.3813
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=3.5000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=15.3032 smap.2=5.0403
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=7.0000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=9.1687 smap.2=3.8298
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=10.5000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=2.8923 smap.2=3.0443
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=14.0000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.4468 smap.2=2.7032
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=17.5000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-9.7557 smap.2=2.7995
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=21.0000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-15.9742 smap.2=3.3065
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=24.5000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-21.9158 smap.2=4.0154
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=28.0000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-26.1744 smap.2=4.4440
+REMARK ARG=d1,d2,d3
+REMARK d1=-2.0918 d2=31.5000 d3=7.9407
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=26.1869 smap.2=1.9691
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=0.0000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=21.9639 smap.2=1.1043
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=3.5000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=16.1299 smap.2=-0.1727
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=7.0000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=9.9981 smap.2=-1.3417
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=10.5000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=3.4224 smap.2=-2.0209
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=14.0000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.3811 smap.2=-2.3964
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=17.5000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-9.9792 smap.2=-2.4433
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=21.0000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-16.2321 smap.2=-1.9579
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=24.5000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-22.2339 smap.2=-1.3282
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=28.0000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-26.5380 smap.2=-0.9185
+REMARK ARG=d1,d2,d3
+REMARK d1=-5.2330 d2=31.5000 d3=6.8340
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=27.1339 smap.2=-3.1836
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=0.0000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=22.9209 smap.2=-4.0880
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=3.5000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=17.1121 smap.2=-5.2944
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=7.0000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=11.3526 smap.2=-6.1233
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=10.5000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=4.1556 smap.2=-5.8965
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=14.0000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-3.6735 smap.2=-6.3365
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=17.5000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-10.7656 smap.2=-7.3589
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=21.0000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-16.6162 smap.2=-7.1515
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=24.5000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-22.6686 smap.2=-6.5939
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=28.0000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-26.9893 smap.2=-6.1742
+REMARK ARG=d1,d2,d3
+REMARK d1=-7.7117 d2=31.5000 d3=4.6123
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=28.2546 smap.2=-8.3473
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=0.0000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=24.1048 smap.2=-9.3495
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=3.5000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=18.4223 smap.2=-10.6211
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=7.0000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=13.7502 smap.2=-11.5441
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=10.5000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-12.5143 smap.2=-13.0607
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=21.0000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-17.2884 smap.2=-12.6914
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=24.5000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-23.3012 smap.2=-12.0910
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=28.0000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-27.6364 smap.2=-11.6054
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.2039 d2=31.5000 d3=1.6385
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=29.7251 smap.2=-14.2088
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=0.0000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=25.6739 smap.2=-16.1431
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=3.5000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=20.2705 smap.2=-17.5318
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=7.0000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=15.6004 smap.2=-19.0821
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=10.5000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-13.7472 smap.2=-21.5400
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=21.0000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-18.5937 smap.2=-20.1251
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=24.5000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-23.8117 smap.2=-19.5738
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=28.0000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-28.7350 smap.2=-19.8396
+REMARK ARG=d1,d2,d3
+REMARK d1=-9.5531 d2=31.5000 d3=-1.6688
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=31.9017 smap.2=-21.3482
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=0.0000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=2.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=27.2513 smap.2=-20.6509
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=3.5000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=3.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=20.3226 smap.2=-21.0994
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=7.0000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=16.8655 smap.2=-21.8287
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=10.5000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-15.3267 smap.2=-24.1385
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=21.0000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-19.0614 smap.2=-23.4211
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=24.5000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-23.9223 smap.2=-22.8875
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=28.0000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=-27.7863 smap.2=-22.7959
+REMARK ARG=d1,d2,d3
+REMARK d1=-8.7586 d2=31.5000 d3=-4.8970
+END
+DESCRIPTION: analysis data from calculation done at time 167.000000
+REMARK WEIGHT=11.0000 TYPE=EUCLIDEAN
+REMARK PROPERTIES=smap.1,smap.2
+REMARK smap.1=33.9584 smap.2=-23.2784
+REMARK ARG=d1,d2,d3
+REMARK d1=-6.9489 d2=0.0000 d3=-7.6844
+END
diff --git a/regtest/dimred/rt-smap-read/swiss.dat b/regtest/dimred/rt-smap-read/swiss.dat
new file mode 100644
index 0000000000000000000000000000000000000000..51fbeb0e376d5688673d220d0a029945f507eb96
--- /dev/null
+++ b/regtest/dimred/rt-smap-read/swiss.dat
@@ -0,0 +1,169 @@
+#! FIELDS time c1 c2 c3 x
+0 6.03221 0 3.32233 6.78662
+1 6.03221 3.5 3.32233 6.78662
+2 6.03221 7 3.32233 6.78662
+3 6.03221 10.5 3.32233 6.78662
+4 6.03221 14 3.32233 6.78662
+5 6.03221 17.5 3.32233 6.78662
+6 6.03221 21 3.32233 6.78662
+7 6.03221 24.5 3.32233 6.78662
+8 6.03221 28 3.32233 6.78662
+9 6.03221 31.5 3.32233 6.78662
+10 4.14567 0 6.07555 7.2552
+11 4.14567 3.5 6.07555 7.2552
+12 4.14567 7 6.07555 7.2552
+13 4.14567 10.5 6.07555 7.2552
+14 4.14567 14 6.07555 7.2552
+15 4.14567 17.5 6.07555 7.2552
+16 4.14567 21 6.07555 7.2552
+17 4.14567 24.5 6.07555 7.2552
+18 4.14567 28 6.07555 7.2552
+19 4.14567 31.5 6.07555 7.2552
+20 1.23179 0 7.69736 7.6953
+21 1.23179 3.5 7.69736 7.6953
+22 1.23179 7 7.69736 7.6953
+23 1.23179 10.5 7.69736 7.6953
+24 1.23179 14 7.69736 7.6953
+25 1.23179 17.5 7.69736 7.6953
+26 1.23179 21 7.69736 7.6953
+27 1.23179 24.5 7.69736 7.6953
+28 1.23179 28 7.69736 7.6953
+29 1.23179 31.5 7.69736 7.6953
+30 -2.09179 0 7.94066 8.11156
+31 -2.09179 3.5 7.94066 8.11156
+32 -2.09179 7 7.94066 8.11156
+33 -2.09179 10.5 7.94066 8.11156
+34 -2.09179 14 7.94066 8.11156
+35 -2.09179 17.5 7.94066 8.11156
+36 -2.09179 21 7.94066 8.11156
+37 -2.09179 24.5 7.94066 8.11156
+38 -2.09179 28 7.94066 8.11156
+39 -2.09179 31.5 7.94066 8.11156
+40 -5.23302 0 6.83404 8.50747
+41 -5.23302 3.5 6.83404 8.50747
+42 -5.23302 7 6.83404 8.50747
+43 -5.23302 10.5 6.83404 8.50747
+44 -5.23302 14 6.83404 8.50747
+45 -5.23302 17.5 6.83404 8.50747
+46 -5.23302 21 6.83404 8.50747
+47 -5.23302 24.5 6.83404 8.50747
+48 -5.23302 28 6.83404 8.50747
+49 -5.23302 31.5 6.83404 8.50747
+50 -7.71173 0 4.61229 8.88577
+51 -7.71173 3.5 4.61229 8.88577
+52 -7.71173 7 4.61229 8.88577
+53 -7.71173 10.5 4.61229 8.88577
+54 -7.71173 14 4.61229 8.88577
+55 -7.71173 17.5 4.61229 8.88577
+56 -7.71173 21 4.61229 8.88577
+57 -7.71173 24.5 4.61229 8.88577
+58 -7.71173 28 4.61229 8.88577
+59 -7.71173 31.5 4.61229 8.88577
+60 -9.20389 0 1.63853 9.2486
+61 -9.20389 3.5 1.63853 9.2486
+62 -9.20389 7 1.63853 9.2486
+63 -9.20389 10.5 1.63853 9.2486
+64 -9.20389 21 1.63853 9.2486
+65 -9.20389 24.5 1.63853 9.2486
+66 -9.20389 28 1.63853 9.2486
+67 -9.20389 31.5 1.63853 9.2486
+68 -9.55305 0 -1.66884 9.59772
+69 -9.55305 3.5 -1.66884 9.59772
+70 -9.55305 7 -1.66884 9.59772
+71 -9.55305 10.5 -1.66884 9.59772
+72 -9.55305 21 -1.66884 9.59772
+73 -9.55305 24.5 -1.66884 9.59772
+74 -9.55305 28 -1.66884 9.59772
+75 -9.55305 31.5 -1.66884 9.59772
+76 -8.75856 0 -4.897 9.93459
+77 -8.75856 3.5 -4.897 9.93459
+78 -8.75856 7 -4.897 9.93459
+79 -8.75856 10.5 -4.897 9.93459
+80 -8.75856 21 -4.897 9.93459
+81 -8.75856 24.5 -4.897 9.93459
+82 -8.75856 28 -4.897 9.93459
+83 -8.75856 31.5 -4.897 9.93459
+84 -6.9489 0 -7.68444 10.2604
+85 -6.9489 3.5 -7.68444 10.2604
+86 -6.9489 7 -7.68444 10.2604
+87 -6.9489 10.5 -7.68444 10.2604
+88 -6.9489 21 -7.68444 10.2604
+89 -6.9489 24.5 -7.68444 10.2604
+90 -6.9489 28 -7.68444 10.2604
+91 -6.9489 31.5 -7.68444 10.2604
+92 -4.34745 0 -9.75092 10.5762
+93 -4.34745 3.5 -9.75092 10.5762
+94 -4.34745 7 -9.75092 10.5762
+95 -4.34745 10.5 -9.75092 10.5762
+96 -4.34745 21 -9.75092 10.5762
+97 -4.34745 24.5 -9.75092 10.5762
+98 -4.34745 28 -9.75092 10.5762
+99 -4.34745 31.5 -9.75092 10.5762
+100 -1.23599 0 -10.913 10.8828
+101 -1.23599 3.5 -10.913 10.8828
+102 -1.23599 7 -10.913 10.8828
+103 -1.23599 10.5 -10.913 10.8828
+104 -1.23599 21 -10.913 10.8828
+105 -1.23599 24.5 -10.913 10.8828
+106 -1.23599 28 -10.913 10.8828
+107 -1.23599 31.5 -10.913 10.8828
+108 2.07994 0 -11.0876 11.181
+109 2.07994 3.5 -11.0876 11.181
+110 2.07994 7 -11.0876 11.181
+111 2.07994 10.5 -11.0876 11.181
+112 2.07994 14 -11.0876 11.181
+113 2.07994 17.5 -11.0876 11.181
+114 2.07994 21 -11.0876 11.181
+115 2.07994 24.5 -11.0876 11.181
+116 2.07994 28 -11.0876 11.181
+117 2.07994 31.5 -11.0876 11.181
+118 5.30134 0 -10.2857 11.4715
+119 5.30134 3.5 -10.2857 11.4715
+120 5.30134 7 -10.2857 11.4715
+121 5.30134 10.5 -10.2857 11.4715
+122 5.30134 14 -10.2857 11.4715
+123 5.30134 17.5 -10.2857 11.4715
+124 5.30134 21 -10.2857 11.4715
+125 5.30134 24.5 -10.2857 11.4715
+126 5.30134 28 -10.2857 11.4715
+127 5.30134 31.5 -10.2857 11.4715
+128 8.16003 0 -8.59938 11.7548
+129 8.16003 3.5 -8.59938 11.7548
+130 8.16003 7 -8.59938 11.7548
+131 8.16003 10.5 -8.59938 11.7548
+132 8.16003 14 -8.59938 11.7548
+133 8.16003 17.5 -8.59938 11.7548
+134 8.16003 21 -8.59938 11.7548
+135 8.16003 24.5 -8.59938 11.7548
+136 8.16003 28 -8.59938 11.7548
+137 8.16003 31.5 -8.59938 11.7548
+138 10.4363 0 -6.18494 12.0314
+139 10.4363 3.5 -6.18494 12.0314
+140 10.4363 7 -6.18494 12.0314
+141 10.4363 10.5 -6.18494 12.0314
+142 10.4363 14 -6.18494 12.0314
+143 10.4363 17.5 -6.18494 12.0314
+144 10.4363 21 -6.18494 12.0314
+145 10.4363 24.5 -6.18494 12.0314
+146 10.4363 28 -6.18494 12.0314
+147 10.4363 31.5 -6.18494 12.0314
+148 11.9702 0 -3.24317 12.3018
+149 11.9702 3.5 -3.24317 12.3018
+150 11.9702 7 -3.24317 12.3018
+151 11.9702 10.5 -3.24317 12.3018
+152 11.9702 14 -3.24317 12.3018
+153 11.9702 17.5 -3.24317 12.3018
+154 11.9702 21 -3.24317 12.3018
+155 11.9702 24.5 -3.24317 12.3018
+156 11.9702 28 -3.24317 12.3018
+157 11.9702 31.5 -3.24317 12.3018
+158 12.6664 0 -6.20473e-15 12.5664
+159 12.6664 3.5 -6.20473e-15 12.5664
+160 12.6664 7 -6.20473e-15 12.5664
+161 12.6664 10.5 -6.20473e-15 12.5664
+162 12.6664 14 -6.20473e-15 12.5664
+163 12.6664 17.5 -6.20473e-15 12.5664
+164 12.6664 21 -6.20473e-15 12.5664
+165 12.6664 24.5 -6.20473e-15 12.5664
+166 12.6664 28 -6.20473e-15 12.5664
+167 12.6664 31.5 -6.20473e-15 12.5664
diff --git a/src/dimred/SketchMapRead.cpp b/src/dimred/SketchMapRead.cpp
index c42003db01e422385e1d03bd7dd3d96036631b33..d13fce0d77cf41ecec86977abb4900e756574574 100644
--- a/src/dimred/SketchMapRead.cpp
+++ b/src/dimred/SketchMapRead.cpp
@@ -66,6 +66,7 @@ void SketchMapRead::registerKeywords( Keywords& keys ){
"\\ref dists");
keys.add("compulsory","REFERENCE","the file containing the sketch-map projection");
keys.add("compulsory","PROPERTY","the property to be used in the index. This should be in the REMARK of the reference");
+ keys.addFlag("DISABLE_CHECKS",false,"disable checks on reference input structures.");
}
SketchMapRead::SketchMapRead( const ActionOptions& ao ):
@@ -74,6 +75,7 @@ SketchMapBase(ao)
{
std::string mtype; parse("TYPE",mtype);
parseVector("PROPERTY",property); nlow=property.size();
+ bool skipchecks; parseFlag("DISABLE_CHECKS",skipchecks);
std::string ifilename; parse("REFERENCE",ifilename);
FILE* fp=fopen(ifilename.c_str(),"r");
if(!fp) error("could not open reference file " + ifilename );
@@ -96,6 +98,13 @@ SketchMapBase(ao)
wnorm+=ww; nfram++;
}
fclose(fp);
+ // Finish the setup of the object by getting the arguments and atoms that are required
+ std::vector<AtomNumber> atoms; std::vector<std::string> args;
+ for(unsigned i=0;i<myframes.size();++i){ myframes[i]->getAtomRequests( atoms, skipchecks ); myframes[i]->getArgumentRequests( args, skipchecks ); }
+ requestAtoms( atoms ); std::vector<Value*> req_args;
+ interpretArgumentList( args, req_args ); requestArguments( req_args );
+ // Set stride in and read
+ freq=0; use_all_data=true;
if(nfram==0 ) error("no reference configurations were specified");
log.printf(" found %u configurations in file %s\n",nfram,ifilename.c_str() );
@@ -122,13 +131,14 @@ unsigned SketchMapRead::getNumberOfDataPoints() const {
}
unsigned SketchMapRead::getDataPointIndexInBase( const unsigned& idata ) const {
+ error("cannot use read in sketch-map to out of sample project data");
return idata;
}
// Highly unsatisfactory solution to problem GAT
double SketchMapRead::getDissimilarity( const unsigned& i, const unsigned& j ){
- plumed_merror("Cannot read in dissimilarities");
- return 0.0;
+ plumed_assert( i<myframes.size() && j<myframes.size() );
+ return distance( getPbc(), ActionWithArguments::getArguments(), myframes[i], myframes[j], true );
}
double SketchMapRead::getWeight( const unsigned& idata ) const {
diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp
index e946cbd3f8298a5cb88d78f670a47d1f496b2113..5c7ba77398f09b20feb3b5a2d86c6b0f2efcbe38 100644
--- a/src/tools/PDB.cpp
+++ b/src/tools/PDB.cpp
@@ -70,7 +70,7 @@ bool PDB::hasRequiredProperties( const std::vector<std::string>& inproperties ){
for(unsigned i=0;i<inproperties.size();++i){
hasprop=false;
for(unsigned j=0;j<remark.size();++j){
- if( remark[i].find(inproperties[i]+"=")!=std::string::npos){ hasprop=true; break; }
+ if( remark[j].find(inproperties[i]+"=")!=std::string::npos){ hasprop=true; break; }
}
if( !hasprop ) return false;
}