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use consistent comments, apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2023-06-14 03:18:17 -04:00
parent f128de7dd0
commit 8984b89feb
1 changed files with 8 additions and 6 deletions
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14
src/REPLICA/fix_pimd_langevin.h
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@ -41,7 +41,7 @@ class FixPIMDLangevin : public Fix {
double compute_vector(int) override;
protected:
/* System setting variables */
// System setting variables
int method; // PIMD or NMPIMD or CMD
int fmmode; // physical or normal
int np; // number of beads
@ -51,7 +51,7 @@ class FixPIMDLangevin : public Fix {
double lj_epsilon, lj_sigma, lj_mass; // LJ unit energy, length, and mass scales
double other_planck;
double other_mvv2e;
double kt; // k_B * temp
double kt; // k_B * temp
double beta, beta_np; // beta = 1./kBT beta_np = 1./kBT/np
int thermostat; // NHC or PILE_L
int barostat; // BZP
@ -62,15 +62,16 @@ class FixPIMDLangevin : public Fix {
double masstotal;
double fixedpoint[3]; // location of dilation fixed-point
/* ring-polymer model */
// ring-polymer model
double omega_np, fbond, spring_energy, sp;
/* fictitious mass */
// fictitious mass
double fmass, *mass;
/* inter-partition communication */
// inter-partition communication
MPI_Comm rootworld;
int me, nprocs, ireplica, nreplica, nprocs_universe;
@ -117,7 +118,8 @@ class FixPIMDLangevin : public Fix {
int tstat_flag; // tstat_flat = 1 if thermostat if used
void langevin_init();
void b_step(); // integrate for dt/2 according to B part (v <- v + f * dt/2)
void a_step(); // integrate for dt/2 according to A part (non-centroid mode, harmonic force between replicas)
void
a_step(); // integrate for dt/2 according to A part (non-centroid mode, harmonic force between replicas)
void qc_step(); // integrate for dt/2 for the centroid mode (x <- x + v * dt/2)
void o_step(); // integrate for dt according to O part (O-U process, for thermostating)