diff --git a/new-manual/summary.md b/new-manual/summary.md index 311238aeb9..123b6ed22d 100644 --- a/new-manual/summary.md +++ b/new-manual/summary.md @@ -19,9 +19,9 @@ __List of actions that have broken examples__ There are {{ failed.size }} action pages with failing inputs. {:#browse-table .display} -| Name | # fails | -|:----:|:-------:| -{% for item in failed %} | [{{ item.name }}]( {{ item.path }}) | {{ item.nfail }} | +| Name | Module | # fails | +|:----:|:-------:|:-------:| +{% for item in failed %} | [{{ item.name }}]( {{ item.path }}) | {{ item.module }} | {{ item.nfail }} | {% endfor %} __List of actions that have no examples in manual__ @@ -29,7 +29,7 @@ __List of actions that have no examples in manual__ There are {{ noexamples.size }} action pages with no examples. {:#browse-table .display} -| Name | # fails | -|:----:|:-------:| -{% for item in noexamples %} | [{{ item.name }}]( {{ item.path }}) | {{ item.nfail }} | +| Name | Module | # fails | +|:----:|:-------:|:-------:| +{% for item in noexamples %} | [{{ item.name }}]( {{ item.path }}) | {{ item.module }} | {{ item.nfail }} | {% endfor %} diff --git a/src/envsim/EnvironmentSimilarity.cpp b/src/envsim/EnvironmentSimilarity.cpp index b421b8ef92..6eafe5c2d3 100644 --- a/src/envsim/EnvironmentSimilarity.cpp +++ b/src/envsim/EnvironmentSimilarity.cpp @@ -125,11 +125,12 @@ environment. The reference environment is contained in the env1.pdb file. Once t the average and the number of atoms with a kernel larger than 0.5 are computed. ```plumed +#SETTINGS INPUTFILES=regtest/envsim/rt-env-sim-atom-names-match/env1.pdb ENVIRONMENTSIMILARITY ... SPECIES=1-288:3 SIGMA=0.05 CRYSTAL_STRUCTURE=CUSTOM - REFERENCE=env1.pdb + REFERENCE=regtest/envsim/rt-env-sim-atom-names-match/env1.pdb LABEL=es MEAN MORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} @@ -147,10 +148,10 @@ ENVIRONMENTSIMILARITY ... SPECIES=1-288:3 SIGMA=0.05 CRYSTAL_STRUCTURE=CUSTOM - REFERENCE_1=env1.pdb - REFERENCE_2=env2.pdb - REFERENCE_3=env3.pdb - REFERENCE_4=env4.pdb + REFERENCE_1=regtest/envsim/rt-env-sim-atom-names-match/env1.pdb + REFERENCE_2=regtest/envsim/rt-env-sim-atom-names-match/env2.pdb + REFERENCE_3=regtest/envsim/rt-env-sim-atom-names-match/env3.pdb + REFERENCE_4=regtest/envsim/rt-env-sim-atom-names-match/env4.pdb LABEL=es MEAN MORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} @@ -164,15 +165,15 @@ The following examples illustrates the use of pdb files to provide information a ```plumed ENVIRONMENTSIMILARITY ... -#SETTINGS INPUTFILES=regtest/envsim/rt-env-sim-custom-1env/env1.pdb,regtest/envsim/rt-env-sim-custom-1env/IceIh-atom-names.pdb +#SETTINGS INPUTFILES=regtest/envsim/rt-env-sim-custom-1env/env1.pdb,regtest/envsim/rt-env-sim-atom-names-match/IceIh-atom-names.pdb SPECIES=1-6 SIGMA=0.05 CRYSTAL_STRUCTURE=CUSTOM - REFERENCE=env1.pdb + REFERENCE=regtest/envsim/rt-env-sim-custom-1env/env1.pdb LABEL=es MEAN MORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} - ATOM_NAMES_FILE=regtest/envsim/rt-env-sim-custom-1env/IceIh-atom-names.pdb + ATOM_NAMES_FILE=regtest/envsim/rt-env-sim-atom-names-match/IceIh-atom-names.pdb ... ENVIRONMENTSIMILARITY ```