| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
| H A D | inputrec.h | 314 t_inputrec();
315 explicit t_inputrec(const t_inputrec&) = delete;
316 t_inputrec& operator=(const t_inputrec&) = delete; argument
317 ~t_inputrec();
599 gmx_bool ir_vdw_switched(const t_inputrec* ir);
617 void done_inputrec(t_inputrec* ir);
621 void cmp_inputrec(FILE* fp, const t_inputrec* ir1, const t_inputrec* ir2, real ftol, real abstol);
626 gmx_bool inputrecDeform(const t_inputrec* ir);
645 bool inputrecPbcXY2Walls(const t_inputrec* ir);
648 bool inputrecFrozenAtoms(const t_inputrec* ir);
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| H A D | multipletimestepping.h | 43 struct t_inputrec;
90 int nonbondedMtsFactor(const t_inputrec& ir);
93 void assertMtsRequirements(const t_inputrec& ir);
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | coupling.h | 53 struct t_inputrec;
71 const t_inputrec* inputrec,
114 void berendsen_tcoupl(const t_inputrec* ir,
119 void andersen_tcoupl(const t_inputrec* ir,
135 void trotter_update(const t_inputrec* ir,
159 bool doSimulatedAnnealing(const t_inputrec* ir);
178 const t_inputrec* ir,
190 const t_inputrec* ir,
199 void berendsen_pscale(const t_inputrec* ir,
211 const t_inputrec* ir,
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| H A D | update.h | 57 struct t_inputrec;
78 Update(const t_inputrec& inputRecord, BoxDeformation* boxDeformation);
117 void update_coords(const t_inputrec& inputRecord,
139 void finish_update(const t_inputrec& inputRecord,
163 void update_sd_second_half(const t_inputrec& inputRecord,
178 void update_for_constraint_virial(const t_inputrec& inputRecord,
190 void update_temperature_constants(const t_inputrec& inputRecord);
233 void init_ekinstate(ekinstate_t* ekinstate, const t_inputrec* ir);
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| H A D | expanded.h | 47 struct t_inputrec;
53 void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, gmx_bool bInit);
55 void init_expanded_ensemble(gmx_bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist);
58 const t_inputrec* ir,
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| H A D | mdatoms.h | 52 struct t_inputrec;
105 makeMDAtoms(FILE* fp, const gmx_mtop_t& mtop, const t_inputrec& ir, bool rankHasPmeGpuTask);
109 std::unique_ptr<MDAtoms> makeMDAtoms(FILE* fp, const gmx_mtop_t& mtop, const t_inputrec& ir, bool u…
114 const t_inputrec* ir,
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| H A D | md_support.h | 52 struct t_inputrec;
97 int computeGlobalCommunicationPeriod(const gmx::MDLogger& mdlog, t_inputrec* ir, const t_commrec* c…
102 void set_state_entries(t_state* state, const t_inputrec* ir, bool useModularSimulator);
112 const t_inputrec* ir,
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| H A D | perf_est.h | 44 struct t_inputrec;
46 void count_bonded_distances(const gmx_mtop_t& mtop, const t_inputrec& ir, double* ndistance_c, doub…
53 float pme_load_estimate(const gmx_mtop_t& mtop, const t_inputrec& ir, const matrix box);
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| H A D | wall.h | 44 struct t_inputrec;
56 const t_inputrec* ir,
61 real do_walls(const t_inputrec& ir,
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| H A D | stat.h | 49 struct t_inputrec;
59 gmx_global_stat_t global_stat_init(const t_inputrec* ir);
69 const t_inputrec* inputrec,
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| /dports/science/gromacs/gromacs-2021.4/api/gmxapi/cpp/ |
| H A D | tpr.cpp | 101 t_inputrec& inputRecord() const in inputRecord()
122 std::unique_ptr<t_inputrec> irInstance_;
191 { "nstcomm", &t_inputrec::nstcomm }, in int32Params()
192 { "niter", &t_inputrec::niter }, in int32Params()
195 { "nstxout", &t_inputrec::nstxout }, in int32Params()
198 { "nstlog", &t_inputrec::nstlog }, in int32Params()
226 { "emtol", &t_inputrec::em_tol }, in compatibleRealParams()
229 { "rtpi", &t_inputrec::rtpi }, in compatibleRealParams()
246 { "dt", &t_inputrec::delta_t }, { "tinit", &t_inputrec::init_t }, in float64Params()
266 { "nsteps", &t_inputrec::nsteps }, in int64Params()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
| H A D | tpxio.h | 53 struct t_inputrec;
147 void write_tpx_state(const char* fn, const t_inputrec* ir, const t_state* state, const gmx_mtop_t* …
166 t_inputrec* ir,
174 t_inputrec* ir,
192 PartialDeserializedTprFile read_tpx_state(const char* fn, t_inputrec* ir, t_state* state, gmx_mtop_…
216 PbcType read_tpx(const char* fn, t_inputrec* ir, matrix box, int* natoms, rvec* x, rvec* v, gmx_mto…
218 PbcType read_tpx_top(const char* fn, t_inputrec* ir, matrix box, int* natoms, rvec* x, rvec* v, t_t…
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/taskassignment/ |
| H A D | decidegpuusage.h | 50 struct t_inputrec;
157 const t_inputrec& inputrec,
230 const t_inputrec& inputrec,
247 PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget, const t_inputrec&…
266 const t_inputrec& inputrec,
301 const t_inputrec& inputrec,
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| H A D | resourcedivision.h | 59 struct t_inputrec;
81 const t_inputrec* inputrec,
113 const t_inputrec* inputrec);
126 const t_inputrec& inputrec);
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/ |
| H A D | readir.h | 62 struct t_inputrec;
117 t_inputrec* ir,
126 void double_check(t_inputrec* ir, matrix box, bool bHasNormalConstraints, bool bHasAnyConstraints, …
129 void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_t wi);
135 t_inputrec* ir,
149 t_inputrec* ir,
168 pull_t* set_pull_init(t_inputrec* ir, const gmx_mtop_t* mtop, rvec* x, matrix box, real lambda, war…
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | simulationinput.h | 58 struct t_inputrec;
118 t_inputrec* inputrec,
122 void applyGlobalInputRecord(const SimulationInput&, t_inputrec*);
156 t_inputrec* ir,
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
| H A D | expanded.h | 47 struct t_inputrec;
53 void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, gmx_bool bInit);
55 void init_expanded_ensemble(gmx_bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist);
58 const t_inputrec* ir,
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
| H A D | expanded.h | 47 struct t_inputrec;
53 void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, gmx_bool bInit);
55 void init_expanded_ensemble(gmx_bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist);
58 const t_inputrec* ir,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
| H A D | pmeloadbalancehelper.h | 53 struct t_inputrec;
83 const t_inputrec* inputrec,
98 const t_inputrec* inputrec,
130 const t_inputrec* inputrec_;
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| /dports/science/gromacs/gromacs-2021.4/api/gmxapi/include/gmxapi/ |
| H A D | gmxapicompat.h | 100 std::map<std::string, bool t_inputrec::*> boolParams();
101 std::map<std::string, int t_inputrec::*> int32Params();
102 std::map<std::string, float t_inputrec::*> float32Params();
103 std::map<std::string, double t_inputrec::*> float64Params();
104 std::map<std::string, int64_t t_inputrec::*> int64Params();
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/essentialdynamics/ |
| H A D | edsam.h | 69 struct t_inputrec;
106 void do_edsam(const t_inputrec* ir,
135 const t_inputrec* ir,
165 const t_inputrec* ir,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/imd/ |
| H A D | imd.h | 82 struct t_inputrec;
116 t_inputrec* ir,
141 std::unique_ptr<ImdSession> makeImdSession(const t_inputrec* ir,
224 friend std::unique_ptr<ImdSession> makeImdSession(const t_inputrec* ir,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/ |
| H A D | pairlist_tuning.h | 63 struct t_inputrec;
78 t_inputrec* ir,
95 const t_inputrec* ir,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/tools/ |
| H A D | report_methods.h | 45 struct t_inputrec;
93 void writeParameterInformation(TextWriter* writer, const t_inputrec& ir, bool writeFormattedText);
109 const t_inputrec& ir,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
| H A D | ewald.h | 76 struct t_inputrec;
82 void init_ewald_tab(struct gmx_ewald_tab_t** et, const t_inputrec* ir, FILE* fp);
85 real do_ewald(const t_inputrec* ir,
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