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Add inlines to ForceFieldHelpers header functions (#6356)

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This commit is contained in:
Juuso Lehtivarjo
2023-05-13 07:45:56 +03:00
committed by GitHub
parent 10c4f452ab
commit 9ef7081ece
3 changed files with 9 additions and 9 deletions
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10
Code/GraphMol/ForceFieldHelpers/FFConvenience.h
View File

@@ -18,7 +18,7 @@ class ROMol;
namespace ForceFieldsHelper {
namespace detail {
#ifdef RDK_BUILD_THREADSAFE_SSS
void OptimizeMoleculeConfsHelper_(ForceFields::ForceField ff, ROMol *mol,
inline void OptimizeMoleculeConfsHelper_(ForceFields::ForceField ff, ROMol *mol,
std::vector<std::pair<int, double>> *res,
unsigned int threadIdx,
unsigned int numThreads, int maxIters) {
@@ -43,7 +43,7 @@ void OptimizeMoleculeConfsHelper_(ForceFields::ForceField ff, ROMol *mol,
}
}
void OptimizeMoleculeConfsMT(ROMol &mol, const ForceFields::ForceField &ff,
inline void OptimizeMoleculeConfsMT(ROMol &mol, const ForceFields::ForceField &ff,
std::vector<std::pair<int, double>> &res,
int numThreads, int maxIters) {
std::vector<std::thread> tg;
@@ -59,7 +59,7 @@ void OptimizeMoleculeConfsMT(ROMol &mol, const ForceFields::ForceField &ff,
}
#endif
void OptimizeMoleculeConfsST(ROMol &mol, ForceFields::ForceField &ff,
inline void OptimizeMoleculeConfsST(ROMol &mol, ForceFields::ForceField &ff,
std::vector<std::pair<int, double>> &res,
int maxIters) {
PRECONDITION(res.size() >= mol.getNumConformers(),
@@ -90,7 +90,7 @@ void OptimizeMoleculeConfsST(ROMol &mol, ForceFields::ForceField &ff,
more iterations are required.
second: the energy
*/
std::pair<int, double> OptimizeMolecule(ForceFields::ForceField &ff,
inline std::pair<int, double> OptimizeMolecule(ForceFields::ForceField &ff,
int maxIters = 1000) {
ff.initialize();
int res = ff.minimize(maxIters);
@@ -111,7 +111,7 @@ std::pair<int, double> OptimizeMolecule(ForceFields::ForceField &ff,
\param maxIters the maximum number of force-field iterations
*/
void OptimizeMoleculeConfs(ROMol &mol, ForceFields::ForceField &ff,
inline void OptimizeMoleculeConfs(ROMol &mol, ForceFields::ForceField &ff,
std::vector<std::pair<int, double>> &res,
int numThreads = 1, int maxIters = 1000) {
res.resize(mol.getNumConformers());

4
Code/GraphMol/ForceFieldHelpers/MMFF/MMFF.h
View File

@@ -42,7 +42,7 @@ namespace MMFF {
more iterations are required.
second: the energy
*/
std::pair<int, double> MMFFOptimizeMolecule(
inline std::pair<int, double> MMFFOptimizeMolecule(
ROMol &mol, int maxIters = 1000, std::string mmffVariant = "MMFF94",
double nonBondedThresh = 10.0, int confId = -1,
bool ignoreInterfragInteractions = true) {
@@ -79,7 +79,7 @@ std::pair<int, double> MMFFOptimizeMolecule(
fragments
*/
void MMFFOptimizeMoleculeConfs(ROMol &mol,
inline void MMFFOptimizeMoleculeConfs(ROMol &mol,
std::vector<std::pair<int, double>> &res,
int numThreads = 1, int maxIters = 1000,
std::string mmffVariant = "MMFF94",

4
Code/GraphMol/ForceFieldHelpers/UFF/UFF.h
View File

@@ -37,7 +37,7 @@ namespace UFF {
first: 0 if the optimization converged, 1 if more iterations are required.
second: the energy
*/
std::pair<int, double> UFFOptimizeMolecule(
inline std::pair<int, double> UFFOptimizeMolecule(
ROMol &mol, int maxIters = 1000, double vdwThresh = 10.0, int confId = -1,
bool ignoreInterfragInteractions = true) {
ForceFields::ForceField *ff = UFF::constructForceField(
@@ -67,7 +67,7 @@ std::pair<int, double> UFFOptimizeMolecule(
fragments
*/
void UFFOptimizeMoleculeConfs(ROMol &mol,
inline void UFFOptimizeMoleculeConfs(ROMol &mol,
std::vector<std::pair<int, double>> &res,
int numThreads = 1, int maxIters = 1000,
double vdwThresh = 10.0,