From c786bc69fa2893371d03d25579f20ff37bd29e28 Mon Sep 17 00:00:00 2001 From: Omar Valsson <omar.valsson@gmail.com> Date: Fri, 7 Sep 2018 11:01:39 +0200 Subject: [PATCH] Regtest for only dumping masses or charges --- .../basic/rt16b/mcnew_onlycharges.reference | 109 ++++++++++++++++++ .../basic/rt16b/mcnew_onlymasses.reference | 109 ++++++++++++++++++ regtest/basic/rt16b/plumed.dat | 3 + 3 files changed, 221 insertions(+) create mode 100644 regtest/basic/rt16b/mcnew_onlycharges.reference create mode 100644 regtest/basic/rt16b/mcnew_onlymasses.reference diff --git a/regtest/basic/rt16b/mcnew_onlycharges.reference b/regtest/basic/rt16b/mcnew_onlycharges.reference new file mode 100644 index 000000000..d2048ee51 --- /dev/null +++ b/regtest/basic/rt16b/mcnew_onlycharges.reference @@ -0,0 +1,109 @@ +#! FIELDS index charge + 0 0.5 + 1 0.5 + 2 0.5 + 3 0.5 + 4 0.5 + 5 -0.5 + 6 -0.5 + 7 -0.5 + 8 -0.5 + 9 -0.5 + 10 -2.5 + 11 -3.5 + 12 -4.5 + 13 -5.5 + 14 -6.5 + 15 -7.5 + 16 0 + 17 0 + 18 0 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + 33 0 + 34 0 + 35 0 + 36 0 + 37 0 + 38 0 + 39 0 + 40 0 + 41 0 + 42 0 + 43 0 + 44 0 + 45 0 + 46 0 + 47 0 + 48 0 + 49 0 + 50 0 + 51 0 + 52 0 + 53 0 + 54 0 + 55 0 + 56 0 + 57 0 + 58 0 + 59 0 + 60 0 + 61 0 + 62 0 + 63 0 + 64 0 + 65 0 + 66 0 + 67 0 + 68 0 + 69 0 + 70 0 + 71 0 + 72 0 + 73 0 + 74 0 + 75 0 + 76 0 + 77 0 + 78 0 + 79 0 + 80 0 + 81 0 + 82 0 + 83 0 + 84 0 + 85 0 + 86 0 + 87 0 + 88 0 + 89 0 + 90 0 + 91 0 + 92 0 + 93 0 + 94 0 + 95 0 + 96 0 + 97 0 + 98 0 + 99 0 + 100 0 + 101 0 + 102 0 + 103 0 + 104 0 + 105 0 + 106 0 + 107 0 diff --git a/regtest/basic/rt16b/mcnew_onlymasses.reference b/regtest/basic/rt16b/mcnew_onlymasses.reference new file mode 100644 index 000000000..f063e7b87 --- /dev/null +++ b/regtest/basic/rt16b/mcnew_onlymasses.reference @@ -0,0 +1,109 @@ +#! FIELDS index mass + 0 2 + 1 2 + 2 2 + 3 2 + 4 2 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 2 + 11 3 + 12 4 + 13 5 + 14 6 + 15 7 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + 32 1 + 33 1 + 34 1 + 35 1 + 36 1 + 37 1 + 38 1 + 39 1 + 40 1 + 41 1 + 42 1 + 43 1 + 44 1 + 45 1 + 46 1 + 47 1 + 48 1 + 49 1 + 50 1 + 51 1 + 52 1 + 53 1 + 54 1 + 55 1 + 56 1 + 57 1 + 58 1 + 59 1 + 60 1 + 61 1 + 62 1 + 63 1 + 64 1 + 65 1 + 66 1 + 67 1 + 68 1 + 69 1 + 70 1 + 71 1 + 72 1 + 73 1 + 74 1 + 75 1 + 76 1 + 77 1 + 78 1 + 79 1 + 80 1 + 81 1 + 82 1 + 83 1 + 84 1 + 85 1 + 86 1 + 87 1 + 88 1 + 89 1 + 90 1 + 91 1 + 92 1 + 93 1 + 94 1 + 95 1 + 96 1 + 97 1 + 98 1 + 99 1 + 100 1 + 101 1 + 102 1 + 103 1 + 104 1 + 105 1 + 106 1 + 107 1 diff --git a/regtest/basic/rt16b/plumed.dat b/regtest/basic/rt16b/plumed.dat index 9a776f1d9..62b20e4bf 100644 --- a/regtest/basic/rt16b/plumed.dat +++ b/regtest/basic/rt16b/plumed.dat @@ -1,6 +1,9 @@ # this is just to check if charges are read properly from mc file DUMPMASSCHARGE FILE=mcnew +DUMPMASSCHARGE ONLY_MASSES FILE=mcnew_onlymasses +DUMPMASSCHARGE ONLY_CHARGES FILE=mcnew_onlycharges + c1: CENTER MASS ATOMS=1-10 c2: CENTER MASS ATOMS=11-20 d: DISTANCE ATOMS=c1,c2 -- GitLab