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00002
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00005
00006
00007 import _apbslib
00008 import new
00009 new_instancemethod = new.instancemethod
00010 try:
00011 _swig_property = property
00012 except NameError:
00013 pass
00014 def _swig_setattr_nondynamic(self,class_type,name,value,static=1):
00015 if (name == "thisown"): return self.this.own(value)
00016 if (name == "this"):
00017 if type(value).__name__ == 'PySwigObject':
00018 self.__dict__[name] = value
00019 return
00020 method = class_type.__swig_setmethods__.get(name,None)
00021 if method: return method(self,value)
00022 if (not static) or hasattr(self,name):
00023 self.__dict__[name] = value
00024 else:
00025 raise AttributeError("You cannot add attributes to %s" % self)
00026
00027 def _swig_setattr(self,class_type,name,value):
00028 return _swig_setattr_nondynamic(self,class_type,name,value,0)
00029
00030 def _swig_getattr(self,class_type,name):
00031 if (name == "thisown"): return self.this.own()
00032 method = class_type.__swig_getmethods__.get(name,None)
00033 if method: return method(self)
00034 raise AttributeError,name
00035
00036 def _swig_repr(self):
00037 try: strthis = "proxy of " + self.this.__repr__()
00038 except: strthis = ""
00039 return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
00040
00041 import types
00042 try:
00043 _object = types.ObjectType
00044 _newclass = 1
00045 except AttributeError:
00046 class _object : pass
00047 _newclass = 0
00048 del types
00049
00050
00051 class Valist(_object):
00052 __swig_setmethods__ = {}
00053 __setattr__ = lambda self, name, value: _swig_setattr(self, Valist, name, value)
00054 __swig_getmethods__ = {}
00055 __getattr__ = lambda self, name: _swig_getattr(self, Valist, name)
00056 __repr__ = _swig_repr
00057 def __init__(self, *args):
00058 this = _apbslib.new_Valist(*args)
00059 try: self.this.append(this)
00060 except: self.this = this
00061 __swig_destroy__ = _apbslib.delete_Valist
00062 __del__ = lambda self : None;
00063 __swig_setmethods__["number"] = _apbslib.Valist_number_set
00064 __swig_getmethods__["number"] = _apbslib.Valist_number_get
00065 if _newclass:number = _swig_property(_apbslib.Valist_number_get, _apbslib.Valist_number_set)
00066 Valist_swigregister = _apbslib.Valist_swigregister
00067 Valist_swigregister(Valist)
00068
00069 Valist_getAtomList = _apbslib.Valist_getAtomList
00070 Valist_getAtom = _apbslib.Valist_getAtom
00071 class Vatom(_object):
00072 __swig_setmethods__ = {}
00073 __setattr__ = lambda self, name, value: _swig_setattr(self, Vatom, name, value)
00074 __swig_getmethods__ = {}
00075 __getattr__ = lambda self, name: _swig_getattr(self, Vatom, name)
00076 __repr__ = _swig_repr
00077 def __init__(self, *args):
00078 this = _apbslib.new_Vatom(*args)
00079 try: self.this.append(this)
00080 except: self.this = this
00081 __swig_destroy__ = _apbslib.delete_Vatom
00082 __del__ = lambda self : None;
00083 __swig_setmethods__["id"] = _apbslib.Vatom_id_set
00084 __swig_getmethods__["id"] = _apbslib.Vatom_id_get
00085 if _newclass:id = _swig_property(_apbslib.Vatom_id_get, _apbslib.Vatom_id_set)
00086 Vatom_swigregister = _apbslib.Vatom_swigregister
00087 Vatom_swigregister(Vatom)
00088
00089 Vatom_getPosition = _apbslib.Vatom_getPosition
00090 Vatom_setCharge = _apbslib.Vatom_setCharge
00091 Vatom_getCharge = _apbslib.Vatom_getCharge
00092 Vatom_getRadius = _apbslib.Vatom_getRadius
00093 class MGparm(_object):
00094 __swig_setmethods__ = {}
00095 __setattr__ = lambda self, name, value: _swig_setattr(self, MGparm, name, value)
00096 __swig_getmethods__ = {}
00097 __getattr__ = lambda self, name: _swig_getattr(self, MGparm, name)
00098 __repr__ = _swig_repr
00099 def __init__(self, *args):
00100 this = _apbslib.new_MGparm(*args)
00101 try: self.this.append(this)
00102 except: self.this = this
00103 __swig_destroy__ = _apbslib.delete_MGparm
00104 __del__ = lambda self : None;
00105 __swig_setmethods__["type"] = _apbslib.MGparm_type_set
00106 __swig_getmethods__["type"] = _apbslib.MGparm_type_get
00107 if _newclass:type = _swig_property(_apbslib.MGparm_type_get, _apbslib.MGparm_type_set)
00108 MGparm_swigregister = _apbslib.MGparm_swigregister
00109 MGparm_swigregister(MGparm)
00110
00111 MGparm_setCenterX = _apbslib.MGparm_setCenterX
00112 MGparm_setCenterY = _apbslib.MGparm_setCenterY
00113 MGparm_setCenterZ = _apbslib.MGparm_setCenterZ
00114 class PBEparm(_object):
00115 __swig_setmethods__ = {}
00116 __setattr__ = lambda self, name, value: _swig_setattr(self, PBEparm, name, value)
00117 __swig_getmethods__ = {}
00118 __getattr__ = lambda self, name: _swig_getattr(self, PBEparm, name)
00119 __repr__ = _swig_repr
00120 def __init__(self, *args):
00121 this = _apbslib.new_PBEparm(*args)
00122 try: self.this.append(this)
00123 except: self.this = this
00124 __swig_destroy__ = _apbslib.delete_PBEparm
00125 __del__ = lambda self : None;
00126 __swig_setmethods__["temp"] = _apbslib.PBEparm_temp_set
00127 __swig_getmethods__["temp"] = _apbslib.PBEparm_temp_get
00128 if _newclass:temp = _swig_property(_apbslib.PBEparm_temp_get, _apbslib.PBEparm_temp_set)
00129 __swig_setmethods__["pdie"] = _apbslib.PBEparm_pdie_set
00130 __swig_getmethods__["pdie"] = _apbslib.PBEparm_pdie_get
00131 if _newclass:pdie = _swig_property(_apbslib.PBEparm_pdie_get, _apbslib.PBEparm_pdie_set)
00132 __swig_setmethods__["sdie"] = _apbslib.PBEparm_sdie_set
00133 __swig_getmethods__["sdie"] = _apbslib.PBEparm_sdie_get
00134 if _newclass:sdie = _swig_property(_apbslib.PBEparm_sdie_get, _apbslib.PBEparm_sdie_set)
00135 __swig_setmethods__["molid"] = _apbslib.PBEparm_molid_set
00136 __swig_getmethods__["molid"] = _apbslib.PBEparm_molid_get
00137 if _newclass:molid = _swig_property(_apbslib.PBEparm_molid_get, _apbslib.PBEparm_molid_set)
00138 PBEparm_swigregister = _apbslib.PBEparm_swigregister
00139 PBEparm_swigregister(PBEparm)
00140
00141 class Vcom(_object):
00142 __swig_setmethods__ = {}
00143 __setattr__ = lambda self, name, value: _swig_setattr(self, Vcom, name, value)
00144 __swig_getmethods__ = {}
00145 __getattr__ = lambda self, name: _swig_getattr(self, Vcom, name)
00146 __repr__ = _swig_repr
00147 def __init__(self, *args):
00148 this = _apbslib.new_Vcom(*args)
00149 try: self.this.append(this)
00150 except: self.this = this
00151 __swig_destroy__ = _apbslib.delete_Vcom
00152 __del__ = lambda self : None;
00153 Vcom_swigregister = _apbslib.Vcom_swigregister
00154 Vcom_swigregister(Vcom)
00155
00156 Vcom_ctor = _apbslib.Vcom_ctor
00157 Vcom_size = _apbslib.Vcom_size
00158 Vcom_rank = _apbslib.Vcom_rank
00159 class Vmem(_object):
00160 __swig_setmethods__ = {}
00161 __setattr__ = lambda self, name, value: _swig_setattr(self, Vmem, name, value)
00162 __swig_getmethods__ = {}
00163 __getattr__ = lambda self, name: _swig_getattr(self, Vmem, name)
00164 __repr__ = _swig_repr
00165 def __init__(self, *args):
00166 this = _apbslib.new_Vmem(*args)
00167 try: self.this.append(this)
00168 except: self.this = this
00169 __swig_destroy__ = _apbslib.delete_Vmem
00170 __del__ = lambda self : None;
00171 Vmem_swigregister = _apbslib.Vmem_swigregister
00172 Vmem_swigregister(Vmem)
00173
00174 Vmem_ctor = _apbslib.Vmem_ctor
00175 class Vpmg(_object):
00176 __swig_setmethods__ = {}
00177 __setattr__ = lambda self, name, value: _swig_setattr(self, Vpmg, name, value)
00178 __swig_getmethods__ = {}
00179 __getattr__ = lambda self, name: _swig_getattr(self, Vpmg, name)
00180 __repr__ = _swig_repr
00181 def __init__(self, *args):
00182 this = _apbslib.new_Vpmg(*args)
00183 try: self.this.append(this)
00184 except: self.this = this
00185 __swig_destroy__ = _apbslib.delete_Vpmg
00186 __del__ = lambda self : None;
00187 Vpmg_swigregister = _apbslib.Vpmg_swigregister
00188 Vpmg_swigregister(Vpmg)
00189
00190 class Vpbe(_object):
00191 __swig_setmethods__ = {}
00192 __setattr__ = lambda self, name, value: _swig_setattr(self, Vpbe, name, value)
00193 __swig_getmethods__ = {}
00194 __getattr__ = lambda self, name: _swig_getattr(self, Vpbe, name)
00195 __repr__ = _swig_repr
00196 def __init__(self, *args):
00197 this = _apbslib.new_Vpbe(*args)
00198 try: self.this.append(this)
00199 except: self.this = this
00200 __swig_destroy__ = _apbslib.delete_Vpbe
00201 __del__ = lambda self : None;
00202 __swig_setmethods__["acc"] = _apbslib.Vpbe_acc_set
00203 __swig_getmethods__["acc"] = _apbslib.Vpbe_acc_get
00204 if _newclass:acc = _swig_property(_apbslib.Vpbe_acc_get, _apbslib.Vpbe_acc_set)
00205 Vpbe_swigregister = _apbslib.Vpbe_swigregister
00206 Vpbe_swigregister(Vpbe)
00207
00208 class NOsh_calc(_object):
00209 __swig_setmethods__ = {}
00210 __setattr__ = lambda self, name, value: _swig_setattr(self, NOsh_calc, name, value)
00211 __swig_getmethods__ = {}
00212 __getattr__ = lambda self, name: _swig_getattr(self, NOsh_calc, name)
00213 __repr__ = _swig_repr
00214 def __init__(self, *args):
00215 this = _apbslib.new_NOsh_calc(*args)
00216 try: self.this.append(this)
00217 except: self.this = this
00218 __swig_destroy__ = _apbslib.delete_NOsh_calc
00219 __del__ = lambda self : None;
00220 __swig_setmethods__["mgparm"] = _apbslib.NOsh_calc_mgparm_set
00221 __swig_getmethods__["mgparm"] = _apbslib.NOsh_calc_mgparm_get
00222 if _newclass:mgparm = _swig_property(_apbslib.NOsh_calc_mgparm_get, _apbslib.NOsh_calc_mgparm_set)
00223 __swig_setmethods__["femparm"] = _apbslib.NOsh_calc_femparm_set
00224 __swig_getmethods__["femparm"] = _apbslib.NOsh_calc_femparm_get
00225 if _newclass:femparm = _swig_property(_apbslib.NOsh_calc_femparm_get, _apbslib.NOsh_calc_femparm_set)
00226 __swig_setmethods__["pbeparm"] = _apbslib.NOsh_calc_pbeparm_set
00227 __swig_getmethods__["pbeparm"] = _apbslib.NOsh_calc_pbeparm_get
00228 if _newclass:pbeparm = _swig_property(_apbslib.NOsh_calc_pbeparm_get, _apbslib.NOsh_calc_pbeparm_set)
00229 __swig_setmethods__["calctype"] = _apbslib.NOsh_calc_calctype_set
00230 __swig_getmethods__["calctype"] = _apbslib.NOsh_calc_calctype_get
00231 if _newclass:calctype = _swig_property(_apbslib.NOsh_calc_calctype_get, _apbslib.NOsh_calc_calctype_set)
00232 NOsh_calc_swigregister = _apbslib.NOsh_calc_swigregister
00233 NOsh_calc_swigregister(NOsh_calc)
00234
00235 class NOsh(_object):
00236 __swig_setmethods__ = {}
00237 __setattr__ = lambda self, name, value: _swig_setattr(self, NOsh, name, value)
00238 __swig_getmethods__ = {}
00239 __getattr__ = lambda self, name: _swig_getattr(self, NOsh, name)
00240 __repr__ = _swig_repr
00241 def __init__(self, *args):
00242 this = _apbslib.new_NOsh(*args)
00243 try: self.this.append(this)
00244 except: self.this = this
00245 __swig_destroy__ = _apbslib.delete_NOsh
00246 __del__ = lambda self : None;
00247 __swig_setmethods__["ncalc"] = _apbslib.NOsh_ncalc_set
00248 __swig_getmethods__["ncalc"] = _apbslib.NOsh_ncalc_get
00249 if _newclass:ncalc = _swig_property(_apbslib.NOsh_ncalc_get, _apbslib.NOsh_ncalc_set)
00250 __swig_setmethods__["nprint"] = _apbslib.NOsh_nprint_set
00251 __swig_getmethods__["nprint"] = _apbslib.NOsh_nprint_get
00252 if _newclass:nprint = _swig_property(_apbslib.NOsh_nprint_get, _apbslib.NOsh_nprint_set)
00253 __swig_setmethods__["nelec"] = _apbslib.NOsh_nelec_set
00254 __swig_getmethods__["nelec"] = _apbslib.NOsh_nelec_get
00255 if _newclass:nelec = _swig_property(_apbslib.NOsh_nelec_get, _apbslib.NOsh_nelec_set)
00256 __swig_setmethods__["nmol"] = _apbslib.NOsh_nmol_set
00257 __swig_getmethods__["nmol"] = _apbslib.NOsh_nmol_get
00258 if _newclass:nmol = _swig_property(_apbslib.NOsh_nmol_get, _apbslib.NOsh_nmol_set)
00259 __swig_setmethods__["printwhat"] = _apbslib.NOsh_printwhat_set
00260 __swig_getmethods__["printwhat"] = _apbslib.NOsh_printwhat_get
00261 if _newclass:printwhat = _swig_property(_apbslib.NOsh_printwhat_get, _apbslib.NOsh_printwhat_set)
00262 NOsh_swigregister = _apbslib.NOsh_swigregister
00263 NOsh_swigregister(NOsh)
00264
00265 NPT_ENERGY = _apbslib.NPT_ENERGY
00266 NPT_FORCE = _apbslib.NPT_FORCE
00267 NPT_ELECENERGY = _apbslib.NPT_ELECENERGY
00268 NPT_ELECFORCE = _apbslib.NPT_ELECFORCE
00269 NPT_APOLENERGY = _apbslib.NPT_APOLENERGY
00270 NPT_APOLFORCE = _apbslib.NPT_APOLFORCE
00271 NOsh_getCalc = _apbslib.NOsh_getCalc
00272 NOsh_elecname = _apbslib.NOsh_elecname
00273 NOsh_elec2calc = _apbslib.NOsh_elec2calc
00274 NOsh_printWhat = _apbslib.NOsh_printWhat
00275 NOsh_parseInputFile = _apbslib.NOsh_parseInputFile
00276 NOsh_ctor = _apbslib.NOsh_ctor
00277 class AtomForce(_object):
00278 __swig_setmethods__ = {}
00279 __setattr__ = lambda self, name, value: _swig_setattr(self, AtomForce, name, value)
00280 __swig_getmethods__ = {}
00281 __getattr__ = lambda self, name: _swig_getattr(self, AtomForce, name)
00282 __repr__ = _swig_repr
00283 def __init__(self, *args):
00284 this = _apbslib.new_AtomForce(*args)
00285 try: self.this.append(this)
00286 except: self.this = this
00287 __swig_destroy__ = _apbslib.delete_AtomForce
00288 __del__ = lambda self : None;
00289 AtomForce_swigregister = _apbslib.AtomForce_swigregister
00290 AtomForce_swigregister(AtomForce)
00291
00292 new_valist = _apbslib.new_valist
00293 get_Valist = _apbslib.get_Valist
00294 new_gridlist = _apbslib.new_gridlist
00295 new_pmglist = _apbslib.new_pmglist
00296 get_Vpmg = _apbslib.get_Vpmg
00297 new_pmgplist = _apbslib.new_pmgplist
00298 new_pbelist = _apbslib.new_pbelist
00299 get_Vpbe = _apbslib.get_Vpbe
00300 new_atomforcelist = _apbslib.new_atomforcelist
00301 delete_atomforcelist = _apbslib.delete_atomforcelist
00302 delete_valist = _apbslib.delete_valist
00303 delete_gridlist = _apbslib.delete_gridlist
00304 delete_pmglist = _apbslib.delete_pmglist
00305 delete_pmgplist = _apbslib.delete_pmgplist
00306 delete_pbelist = _apbslib.delete_pbelist
00307 delete_Nosh = _apbslib.delete_Nosh
00308 delete_Com = _apbslib.delete_Com
00309 delete_Mem = _apbslib.delete_Mem
00310 get_AtomForce = _apbslib.get_AtomForce
00311 make_Valist = _apbslib.make_Valist
00312 remove_Valist = _apbslib.remove_Valist
00313 double_array = _apbslib.double_array
00314 int_array = _apbslib.int_array
00315 delete_double_array = _apbslib.delete_double_array
00316 delete_int_array = _apbslib.delete_int_array
00317 get_entry = _apbslib.get_entry
00318 set_entry = _apbslib.set_entry
00319 parseInputFromString = _apbslib.parseInputFromString
00320 Valist_load = _apbslib.Valist_load
00321 NOsh_setupElecCalc = _apbslib.NOsh_setupElecCalc
00322 NOsh_setupApolCalc = _apbslib.NOsh_setupApolCalc
00323 wrap_forceMG = _apbslib.wrap_forceMG
00324 getAtomPosition = _apbslib.getAtomPosition
00325 getPotentials = _apbslib.getPotentials
00326 getEnergies = _apbslib.getEnergies
00327 getForces = _apbslib.getForces
00328 loadMolecules = _apbslib.loadMolecules
00329 killMolecules = _apbslib.killMolecules
00330 loadDielMaps = _apbslib.loadDielMaps
00331 killDielMaps = _apbslib.killDielMaps
00332 loadKappaMaps = _apbslib.loadKappaMaps
00333 killKappaMaps = _apbslib.killKappaMaps
00334 loadPotMaps = _apbslib.loadPotMaps
00335 killPotMaps = _apbslib.killPotMaps
00336 loadChargeMaps = _apbslib.loadChargeMaps
00337 killChargeMaps = _apbslib.killChargeMaps
00338 printPBEPARM = _apbslib.printPBEPARM
00339 printMGPARM = _apbslib.printMGPARM
00340 initMG = _apbslib.initMG
00341 killMG = _apbslib.killMG
00342 solveMG = _apbslib.solveMG
00343 setPartMG = _apbslib.setPartMG
00344 killEnergy = _apbslib.killEnergy
00345 killForce = _apbslib.killForce
00346 writedataMG = _apbslib.writedataMG
00347 writematMG = _apbslib.writematMG
00348 printForce = _apbslib.printForce
00349 printElecForce = _apbslib.printElecForce
00350 printApolForce = _apbslib.printApolForce
00351 startVio = _apbslib.startVio
00352 Vacc_molAcc = _apbslib.Vacc_molAcc
00353 Vacc_vdwAcc = _apbslib.Vacc_vdwAcc
00354 energyMG = _apbslib.energyMG
00355 printEnergy = _apbslib.printEnergy
00356 printElecEnergy = _apbslib.printElecEnergy
00357 printApolEnergy = _apbslib.printApolEnergy
00358 returnEnergy = _apbslib.returnEnergy
00359
00360