KIM API V2
KIM_ModelCreate.h
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22 
23 /* */
24 /* Copyright (c) 2016--2018, Regents of the University of Minnesota. */
25 /* All rights reserved. */
26 /* */
27 /* Contributors: */
28 /* Ryan S. Elliott */
29 /* */
30 
31 /* */
32 /* Release: This file is part of the kim-api-v2.0.0-beta.1 package. */
33 /* */
34 
35 
36 #ifndef KIM_MODEL_CREATE_H_
37 #define KIM_MODEL_CREATE_H_
38 
39 #ifndef KIM_FUNC_H_
40 #include "KIM_func.h"
41 #endif
42 
43 /* Forward declarations */
44 #ifndef KIM_LOG_VERBOSITY_DEFINED_
45 #define KIM_LOG_VERBOSITY_DEFINED_
47 #endif
48 
49 #ifndef KIM_LANGUAGE_NAME_DEFINED_
50 #define KIM_LANGUAGE_NAME_DEFINED_
52 #endif
53 
54 #ifndef KIM_NUMBERING_DEFINED_
55 #define KIM_NUMBERING_DEFINED_
57 #endif
58 
59 #ifndef KIM_SPECIES_NAME_DEFINED_
60 #define KIM_SPECIES_NAME_DEFINED_
62 #endif
63 
64 #ifndef KIM_SUPPORT_STATUS_DEFINED_
65 #define KIM_SUPPORT_STATUS_DEFINED_
67 #endif
68 
69 #ifndef KIM_LENGTH_UNIT_DEFINED_
70 #define KIM_LENGTH_UNIT_DEFINED_
72 #endif
73 
74 #ifndef KIM_ENERGY_UNIT_DEFINED_
75 #define KIM_ENERGY_UNIT_DEFINED_
77 #endif
78 
79 #ifndef KIM_CHARGE_UNIT_DEFINED_
80 #define KIM_CHARGE_UNIT_DEFINED_
82 #endif
83 
84 #ifndef KIM_TEMPERATURE_UNIT_DEFINED_
85 #define KIM_TEMPERATURE_UNIT_DEFINED_
87 #endif
88 
89 #ifndef KIM_TIME_UNIT_DEFINED_
90 #define KIM_TIME_UNIT_DEFINED_
91 typedef struct KIM_TimeUnit KIM_TimeUnit;
92 #endif
93 
94 
95 struct KIM_ModelCreate;
96 
97 #ifndef KIM_MODEL_CREATE_DEFINED_
98 #define KIM_MODEL_CREATE_DEFINED_
100 #endif
101 
102 
104  KIM_ModelCreate * const modelCreate,
105  KIM_Numbering const numbering);
106 
108  KIM_ModelCreate * const modelCreate,
109  double * const influenceDistance);
110 
112  KIM_ModelCreate * const modelCreate,
113  int const numberOfNeighborLists,
114  double const * const cutoffs,
115  int const * const paddingNeighborHints,
116  int const * const halfListHints);
117 
119  KIM_ModelCreate * const modelCreate,
120  KIM_LanguageName const languageName, func * const fptr);
122  KIM_ModelCreate * const modelCreate,
123  KIM_LanguageName const languageName, func * const fptr);
125  KIM_ModelCreate * const modelCreate,
126  KIM_LanguageName const languageName, func * const fptr);
128  KIM_ModelCreate * const modelCreate,
129  KIM_LanguageName const languageName, func * const fptr);
131  KIM_ModelCreate * const modelCreate,
132  KIM_LanguageName const languageName, func * const fptr);
133 
135  KIM_ModelCreate * const modelCreate,
136  KIM_SpeciesName const speciesName, int const code);
137 
139  KIM_ModelCreate * const modelCreate,
140  int const extent, int * const ptr, char const * const description);
142  KIM_ModelCreate * const modelCreate,
143  int const extent, double * const ptr, char const * const description);
144 
146  KIM_ModelCreate * const modelCreate, void * const ptr);
147 
149  KIM_ModelCreate * const modelCreate,
150  KIM_LengthUnit const lengthUnit,
151  KIM_EnergyUnit const energyUnit,
152  KIM_ChargeUnit const chargeUnit,
153  KIM_TemperatureUnit const temperatureUnit,
154  KIM_TimeUnit const timeUnit);
155 
157  KIM_ModelCreate const * const modelCreate,
158  KIM_LengthUnit const fromLengthUnit,
159  KIM_EnergyUnit const fromEnergyUnit,
160  KIM_ChargeUnit const fromChargeUnit,
161  KIM_TemperatureUnit const fromTemperatureUnit,
162  KIM_TimeUnit const fromTimeUnit,
163  KIM_LengthUnit const toLengthUnit,
164  KIM_EnergyUnit const toEnergyUnit,
165  KIM_ChargeUnit const toChargeUnit,
166  KIM_TemperatureUnit const toTemperatureUnit,
167  KIM_TimeUnit const toTimeUnit,
168  double const lengthExponent,
169  double const energyExponent,
170  double const chargeExponent,
171  double const temperatureExponent,
172  double const timeExponent,
173  double * const conversionFactor);
174 
176  KIM_ModelCreate const * const modelCreate,
177  KIM_LogVerbosity const logVerbosity, char const * const message,
178  int const lineNumber, char const * const fileName);
179 
180 char const * const KIM_ModelCreate_String(
181  KIM_ModelCreate const * const modelCreate);
182 
183 #endif /* KIM_MODEL_CREATE_H_ */
void KIM_ModelCreate_LogEntry(KIM_ModelCreate const *const modelCreate, KIM_LogVerbosity const logVerbosity, char const *const message, int const lineNumber, char const *const fileName)
int KIM_ModelCreate_ConvertUnit(KIM_ModelCreate const *const modelCreate, KIM_LengthUnit const fromLengthUnit, KIM_EnergyUnit const fromEnergyUnit, KIM_ChargeUnit const fromChargeUnit, KIM_TemperatureUnit const fromTemperatureUnit, KIM_TimeUnit const fromTimeUnit, KIM_LengthUnit const toLengthUnit, KIM_EnergyUnit const toEnergyUnit, KIM_ChargeUnit const toChargeUnit, KIM_TemperatureUnit const toTemperatureUnit, KIM_TimeUnit const toTimeUnit, double const lengthExponent, double const energyExponent, double const chargeExponent, double const temperatureExponent, double const timeExponent, double *const conversionFactor)
int KIM_ModelCreate_SetComputePointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
int KIM_ModelCreate_SetComputeArgumentsCreatePointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
char const *const KIM_ModelCreate_String(KIM_ModelCreate const *const modelCreate)
void KIM_ModelCreate_SetModelBufferPointer(KIM_ModelCreate *const modelCreate, void *const ptr)
int KIM_ModelCreate_SetRefreshPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
void() func()
Definition: KIM_func.h:39
int KIM_ModelCreate_SetComputeArgumentsDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
int KIM_ModelCreate_SetParameterPointerInteger(KIM_ModelCreate *const modelCreate, int const extent, int *const ptr, char const *const description)
int KIM_ModelCreate_SetDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
void KIM_ModelCreate_SetInfluenceDistancePointer(KIM_ModelCreate *const modelCreate, double *const influenceDistance)
int KIM_ModelCreate_SetUnits(KIM_ModelCreate *const modelCreate, KIM_LengthUnit const lengthUnit, KIM_EnergyUnit const energyUnit, KIM_ChargeUnit const chargeUnit, KIM_TemperatureUnit const temperatureUnit, KIM_TimeUnit const timeUnit)
int KIM_ModelCreate_SetModelNumbering(KIM_ModelCreate *const modelCreate, KIM_Numbering const numbering)
int KIM_ModelCreate_SetParameterPointerDouble(KIM_ModelCreate *const modelCreate, int const extent, double *const ptr, char const *const description)
int KIM_ModelCreate_SetSpeciesCode(KIM_ModelCreate *const modelCreate, KIM_SpeciesName const speciesName, int const code)
void KIM_ModelCreate_SetNeighborListPointers(KIM_ModelCreate *const modelCreate, int const numberOfNeighborLists, double const *const cutoffs, int const *const paddingNeighborHints, int const *const halfListHints)
struct KIM_ModelCreate KIM_ModelCreate