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Add policy to swap PSC patch information only #415

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Apr 12, 2022
Merged

Add policy to swap PSC patch information only #415

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9 changes: 8 additions & 1 deletion docs/_docs/moves.md
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Expand Up @@ -237,7 +237,7 @@ Instead, use a hard-coded variant like `nonbonded_coulomblj` etc.
`molecule` | Molecule name to operate on
`repeat=N` | Number of repeats per MC sweep
`keeppos=False` | Keep original positions of `traj`
`copy_policy=all` | What to copy from library: `all`, `positions`, `charges`
`copy_policy=all` | What to copy from library. See table below.

This will swap between different molecular conformations
as defined in the [Molecule Properties](topology.html#molecule-properties) with `traj` and `trajweight`
Expand All @@ -252,6 +252,13 @@ is used, i.e. no rotation and no mass-center overlay.
By default all information from the conformation is copied (`copy_policy=all`), including charges and particle type.
To for example copy only positions, use `copy_policy=positions`. This can be useful when using speciation moves.

`copy_policy` | What is copied
-------------- | ----------------------------------------------------
`all` | All particle properties
`positions` | Positions, only
`charges` | Charges, only
`patches` | Spherocylinder patch and length, but keep directions


### Pivot

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2 changes: 1 addition & 1 deletion docs/schema.yml
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Expand Up @@ -696,7 +696,7 @@ properties:
copy_policy:
type: string
default: all
enum: [all, positions, charges]
enum: [all, positions, charges, patches]
description: "Data to copy from library: all, positions, charges"
additionalProperties: false

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9 changes: 9 additions & 0 deletions src/move.cpp
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Expand Up @@ -1212,6 +1212,15 @@ void ConformationSwap::copyConformation(ParticleVector& particles, ParticleVecto
case CopyPolicy::ALL:
copy_function = [](const Particle& src, Particle& dst) { dst = src; };
break;
case CopyPolicy::PATCHES:
// Copy only PSC patch and length information but keep directions and position
copy_function = [](const Particle& src, Particle& dst) {
if (src.hasExtension() && src.getExt().isCylindrical()) {
auto &psc_dst = dst.getExt();
psc_dst.half_length = src.getExt().half_length;
psc_dst.setDirections(src.traits().sphero_cylinder, psc_dst.scdir, psc_dst.patchdir);
}
};
case CopyPolicy::POSITIONS:
copy_function = [](const Particle& src, Particle& dst) { dst.pos = src.pos; };
break;
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3 changes: 2 additions & 1 deletion src/move.h
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Expand Up @@ -284,7 +284,7 @@ class SmarterTranslateRotate : public TranslateRotate {
*/
class ConformationSwap : public MoveBase {
public:
enum class CopyPolicy { ALL, POSITIONS, CHARGES, INVALID }; //!< What to copy from conformation library
enum class CopyPolicy { ALL, POSITIONS, CHARGES, PATCHES, INVALID }; //!< What to copy from conformation library
private:
CopyPolicy copy_policy;
RandomInserter inserter;
Expand All @@ -305,6 +305,7 @@ class ConformationSwap : public MoveBase {

NLOHMANN_JSON_SERIALIZE_ENUM(ConformationSwap::CopyPolicy, {{ConformationSwap::CopyPolicy::INVALID, nullptr},
{ConformationSwap::CopyPolicy::ALL, "all"},
{ConformationSwap::CopyPolicy::PATCHES, "patches"},
{ConformationSwap::CopyPolicy::POSITIONS, "positions"},
{ConformationSwap::CopyPolicy::CHARGES, "charges"}})

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