| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/tests/ |
| H A D | settle.cpp | 194 real dOH = testData.dOH_; in checkConstrainsSatisfied() local
197 EXPECT_REAL_EQ_TOL(dOH * dOH, distance2(positionO, positionH1), tolerance) in checkConstrainsSatisfied()
199 EXPECT_REAL_EQ_TOL(dOH * dOH, distance2(positionO, positionH2), tolerance) in checkConstrainsSatisfied()
358 real dOH = testData->dOH_; in TEST_P() local
359 … FloatingPointTolerance tolerance = relativeToleranceAsPrecisionDependentUlp(dOH * dOH, 80, 380); in TEST_P()
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| H A D | updategroupscog.cpp | 104 const real dOH = 0.1; in TEST() local
107 iparams.settle.doh = dOH; in TEST()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | settle.cpp | 85 const real dOH, in initializeProjectionMatrix() argument
94 double distanceRatio = dHH / static_cast<double>(dOH); in initializeProjectionMatrix()
128 params.dOH = dOH; in settleParameters()
131 double ra = 2.0 * mH * std::sqrt(dOH * dOH - rc * rc) / wohh; in settleParameters()
132 params.rb = std::sqrt(dOH * dOH - rc * rc) - ra; in settleParameters()
141 params.invdOH = 1.0 / dOH; in settleParameters()
144 initializeProjectionMatrix(invmO, invmH, dOH, dHH, params.invmat); in settleParameters()
150 params.dHH, params.dOH); in settleParameters()
195 real dOH = mtop.ffparams.iparams[settle_type].settle.doh; in SettleData() local
277 real imO, imH, dOH, dHH, invdOH, invdHH; in settle_proj() local
[all …]
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| H A D | settle.h | 78 real dOH; member
112 SettleParameters settleParameters(real mO, real mH, real dOH, real invmO, real invmH, real dHH);
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| H A D | updategroups.cpp | 714 const real dOH = iparams[settles.iatoms[i]].settle.doh; in computeMaxUpdateGroupRadius() local
717 const real dCO2 = (4 * dOH * dOH - dHH * dHH) / 9; in computeMaxUpdateGroupRadius()
718 const real dCH2 = (dOH * dOH + 2 * dHH * dHH) / 9; in computeMaxUpdateGroupRadius()
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| H A D | calc_verletbuf.cpp | 1266 real dOH = iparams.settle.doh; in chanceOfUpdateGroupCrossingCell() local
1268 real dOMidH = std::sqrt(dOH * dOH - 0.25_real * dHH * dHH); in chanceOfUpdateGroupCrossingCell()
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| H A D | settle_gpu.cu | 568 real dOH = mtop.ffparams.iparams[settle_type].settle.doh; in SettleGpu() local
571 settleParameters_ = settleParameters(mO, mH, 1.0 / mO, 1.0 / mH, dOH, dHH); in SettleGpu()
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| /dports/science/xcrysden/xcrysden-1.6.2/examples/GAUSSIAN_files/ |
| H A D | benzene-6CH3-OCH3.g98 | 37 O 1 rCO 2 aCCO 3 dOH
56 dOH =-120.0
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| /dports/science/gromacs/gromacs-2021.4/share/top/ |
| H A D | sw.itp | 105 ; i funct dOH dHH
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
| H A D | sw-dimer.top | 105 ; i funct dOH dHH
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| /dports/www/py-tuir/tuir-1.29.0/tests/cassettes/ |
| H A D | test_subreddit_prompt.yaml | 1106 dOH//seP9HuVXj79+cePXLNhwrtLS8bWfg4+S0c7KNWiCxO1r86iL/Ef8avpxPi/ePn/oo3wZ9To
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| /dports/biology/bbmap/bbmap/resources/ |
| H A D | blacklist_silva_merged.sketch | 10844 dOH;28?M
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| H A D | blacklist_prokprot_merged.sketch | 14016 1WG^`dOH
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| H A D | blacklist_refseq_merged.sketch | 56378 nh>dOH:
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| /dports/devel/upp/upp/bazaar/OpenCV/srcdoc.tpp/ |
| H A D | OpenCV_en-us.tpp | 39 …ZvfVyTeNGfTuke5PHl14eu/cjcvv3Ljy/rVLJ29cP3fz+vl7d67du331/s3LD29deXr32rO7Vx/dOH/1zKvn3t5//eyxj+98kE…
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| /dports/devel/upp/upp/bazaar/Controls4U/srcdoc.tpp/ |
| H A D | Controls4UDemo_en-us.tpp | 65 …3HKfuK35LVudM7YyO2wFF1rqbLnllltuueXpwS11ttxyyy233PL05pY6W2655ZZbbnl68wdFnW/dOH/hp8VXVlUJWVA5A/jlVX…
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| /dports/mail/py-django-mailbox/django-mailbox-4.8.2/django_mailbox/tests/messages/ |
| H A D | message_with_koi8r_filename_attachments.eml | 42004 6bDfvnjor58/9NfPHfKrZw/55dOH/OKpg3/x5ME/f+LgsscP+tljB934yEE3zD7w+ocPvG7WgdfO
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| /dports/chinese/dictd-database/dict-zh-1.6/ |
| H A D | moecomp.index | 43181 motivated dOH k
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| /dports/security/hashcat-legacy/hashcat-legacy-2.00/salts/ |
| H A D | brute-vbulletin.salt | 618206 dOH
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| /dports/math/py-heyoka/heyoka.py-0.16.0/doc/notebooks/ |
| H A D | tides_spokes.ipynb | 15998 "6dOH//qv/8Lj8dzz4xYXF5Ofn298BbrssGBGRgaPPvoow4YN02FB+Uz1VhCdCNcPVnxbkSqkAC1y\\\n",
272132 "FfDuZXDgN6BqWO+/hyT1gutAS1KXin5Q92nY+3xY8it44TvwwLth4BSo+zxMPhcqBwYeMj/16dOH\\\n",
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| /dports/databases/py-mysql-connector-python/mysql-connector-python-8.0.27/tests/data/ |
| H A D | random_big_bin.csv | 18577 … �븤������:y���V|�sf ts%��]�-~�}�zf hg��Wc�M�;��_c"�{ ��fq�#� %j�dOH��}2Zя� 7Ejpʁ�Z�A�…
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