pyEQL 1.4.0rc9__cp310-cp310-macosx_10_9_x86_64.whl

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxMix.cxx

@@ -0,0 +1,154 @@
+// Mix.cxx: implementation of the cxxMix class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
+#endif
+#include <cassert>				// assert
+#include <algorithm>			// std::sort
+
+#include "Utils.h"				// define first
+#include "Phreeqc.h"
+#include "Parser.h"
+#include "cxxMix.h"
+#include "phqalloc.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxMix::cxxMix(PHRQ_io *io)
+	//
+	// default constructor for cxxMix 
+	//
+:	cxxNumKeyword(io)
+{
+}
+
+cxxMix::~cxxMix()
+{
+}
+
+void
+cxxMix::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
+{
+	unsigned int i;
+	s_oss.precision(DBL_DIG - 1);
+	std::string indent0(""), indent1(""), indent2("");
+	for (i = 0; i < indent; ++i)
+		indent0.append(Utilities::INDENT);
+	for (i = 0; i < indent + 1; ++i)
+		indent1.append(Utilities::INDENT);
+	for (i = 0; i < indent + 2; ++i)
+		indent2.append(Utilities::INDENT);
+
+	// Mix element and attributes
+	s_oss << indent0;
+	int n_user_local = (n_out != NULL) ? *n_out : this->n_user;
+	s_oss << "MIX_RAW                      " << n_user_local << " " << this->description << "\n";
+
+	for (std::map < int, LDBLE >::const_iterator it = this->mixComps.begin();
+		 it != this->mixComps.end(); it++)
+	{
+		s_oss << indent1 << it->first << "     " << it->second << "\n";
+	}
+}
+
+void
+cxxMix::read_raw(CParser & parser)
+{
+
+	int i;
+	LDBLE d;
+
+	std::istream::pos_type ptr;
+	std::istream::pos_type next_char;
+	std::string token;
+	int opt_save;
+	bool useLastLine(false);
+
+	// Read mix number and description
+	this->read_number_description(parser);
+
+	opt_save = CParser::OPT_DEFAULT;
+
+	for (;;)
+	{
+		int opt;
+		if (useLastLine == false)
+		{
+			opt = parser.get_option(vopts, next_char);
+		}
+		else
+		{
+			opt = parser.getOptionFromLastLine(vopts, next_char, true);
+		}
+		if (opt == CParser::OPT_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case CParser::OPT_EOF:
+			break;
+		case CParser::OPT_KEYWORD:
+			break;
+		case CParser::OPT_ERROR:
+			opt = CParser::OPT_EOF;
+			parser.error_msg("Unknown input in MIX_COMP_RAW keyword.",
+							 PHRQ_io::OT_CONTINUE);
+			parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
+			useLastLine = false;
+			break;
+
+		case CParser::OPT_DEFAULT:	// solution number, mix fraction
+			if (parser.copy_token(token, next_char) != CParser::TT_EMPTY)
+			{
+				std::istringstream iss(token);
+				if (!(iss >> i))
+				{
+					parser.incr_input_error();
+					parser.
+						error_msg
+						("Expected integer value for solution number.",
+						 PHRQ_io::OT_CONTINUE);
+					break;
+				}
+				if (!(parser.get_iss() >> d))
+				{
+					parser.incr_input_error();
+					parser.
+						error_msg
+						("Expected numeric value for solution fraction.",
+						 PHRQ_io::OT_CONTINUE);
+					break;
+				}
+				this->mixComps[i] = d;
+			}
+			opt_save = CParser::OPT_DEFAULT;
+			break;
+		}
+		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
+			break;
+	}
+}
+void cxxMix::Vectorize(std::vector<int> &n, std::vector<LDBLE> &f)
+{
+	n.clear();
+	f.clear();
+	for (std::map < int, LDBLE >::const_iterator it = this->mixComps.begin();
+		 it != this->mixComps.end(); it++)
+	{
+		n.push_back(it->first);
+		f.push_back(it->second);
+	}
+}
+const std::vector< std::string > cxxMix::vopts;

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxMix.h

@@ -0,0 +1,58 @@
+#if !defined(CXXMIX_H_INCLUDED)
+#define CXXMIX_H_INCLUDED
+
+#include <cassert>				// assert
+#include <map>					// std::map
+#include <string>				// std::string
+#include <list>					// std::list
+#include <vector>				// std::vector
+#include "NumKeyword.h"
+#include "PHRQ_base.h"
+#include "phrqtype.h"
+
+class cxxMix:public cxxNumKeyword
+{
+
+  public:
+	cxxMix(PHRQ_io *io=NULL);
+	 ~cxxMix();
+
+	//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+	void dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out=NULL) const;
+
+	void read_raw(CParser & parser);
+
+	void Add(int n, LDBLE f)
+	{
+		if (this->mixComps.find(n) != this->mixComps.end())
+		{
+			mixComps[n] += f;
+		}
+		else
+		{
+			mixComps[n] = f;
+		}
+	}
+	void Multiply(LDBLE f)
+	{
+		for (std::map < int, LDBLE >::iterator it = this->mixComps.begin();
+			it != this->mixComps.end(); it++)
+		{
+			it->second *= f;
+		}
+	}
+
+	const std::map < int, LDBLE > & Get_mixComps() const
+	{
+		return mixComps;
+	}
+	void Vectorize(std::vector<int> &n, std::vector<LDBLE> &f);
+  protected:
+	friend class cxxStorageBin;
+	std::map < int, LDBLE >mixComps;
+	const static std::vector < std::string > vopts;
+
+};
+
+#endif // !defined(CXXMIX_H_INCLUDED)

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/dense.cpp

@@ -0,0 +1,175 @@
+/**************************************************************************
+ *                                                                        *
+ * File          : dense.c                                                *
+ * Programmers   : Scott D. Cohen, Alan C. Hindmarsh, and                 *
+ *                 Radu Serban @ LLNL                                     *
+ * Version of    : 26 June 2002                                           *
+ *------------------------------------------------------------------------*
+ * Copyright (c) 2002, The Regents of the University of California        *
+ * Produced at the Lawrence Livermore National Laboratory                 *
+ * All rights reserved                                                    *
+ * For details, see LICENSE below                                         *
+ *------------------------------------------------------------------------*
+ * This is the implementation file for a generic DENSE linear             *
+ * solver package.                                                        *
+ *                                                                        *
+ *------------------------------------------------------------------------*
+ * LICENSE                                                                *
+ *------------------------------------------------------------------------*
+ * Copyright (c) 2002, The Regents of the University of California.       *
+ * Produced at the Lawrence Livermore National Laboratory.                *
+ * Written by S.D. Cohen, A.C. Hindmarsh, R. Serban,                      *
+ *            D. Shumaker, and A.G. Taylor.                               *
+ * UCRL-CODE-155951    (CVODE)                                            *
+ * UCRL-CODE-155950    (CVODES)                                           *
+ * UCRL-CODE-155952    (IDA)                                              *
+ * UCRL-CODE-237203    (IDAS)                                             *
+ * UCRL-CODE-155953    (KINSOL)                                           *
+ * All rights reserved.                                                   *
+ *                                                                        *
+ * This file is part of SUNDIALS.                                         *
+ *                                                                        *
+ * Redistribution and use in source and binary forms, with or without     *
+ * modification, are permitted provided that the following conditions     *
+ * are met:                                                               *
+ *                                                                        *
+ * 1. Redistributions of source code must retain the above copyright      *
+ * notice, this list of conditions and the disclaimer below.              *
+ *                                                                        *
+ * 2. Redistributions in binary form must reproduce the above copyright   *
+ * notice, this list of conditions and the disclaimer (as noted below)    *
+ * in the documentation and/or other materials provided with the          *
+ * distribution.                                                          *
+ *                                                                        *
+ * 3. Neither the name of the UC/LLNL nor the names of its contributors   *
+ * may be used to endorse or promote products derived from this software  *
+ * without specific prior written permission.                             *
+ *                                                                        *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS    *
+ * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT      *
+ * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS      *
+ * FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE         *
+ * REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE U.S. DEPARTMENT OF ENERGY *
+ * OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,        *
+ * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT       *
+ * LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,  *
+ * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY  *
+ * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT    *
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE  *
+ * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.   *
+ **************************************************************************/
+
+#include <stdio.h>
+#include <stdlib.h>
+#include "sundialstypes.h"
+#include "sundialsmath.h"
+#include "dense.h"
+#include "smalldense.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* WARNING don`t include any headers below here */
+
+#define ZERO RCONST(0.0)
+#define ONE  RCONST(1.0)
+
+
+/* Implementation */
+
+DenseMat
+DenseAllocMat(integertype N)
+{
+	DenseMat A;
+
+	if (N <= 0)
+		return (NULL);
+
+	A = (DenseMat) malloc(sizeof *A);
+	if (A == NULL)
+		return (NULL);
+
+	A->data = denalloc(N);
+	if (A->data == NULL)
+	{
+		free(A);
+		return (NULL);
+	}
+
+	A->size = N;
+
+	return (A);
+}
+
+
+integertype *
+DenseAllocPiv(integertype N)
+{
+	if (N <= 0)
+		return (NULL);
+
+	return ((integertype *) malloc(N * sizeof(integertype)));
+}
+
+
+integertype
+DenseFactor(DenseMat A, integertype * p)
+{
+	return (gefa(A->data, A->size, p));
+}
+
+
+void
+DenseBacksolve(DenseMat A, integertype * p, realtype * b)
+{
+	gesl(A->data, A->size, p, b);
+}
+
+
+void
+DenseZero(DenseMat A)
+{
+	denzero(A->data, A->size);
+}
+
+void
+DenseCopy(DenseMat A, DenseMat B)
+{
+	dencopy(A->data, B->data, A->size);
+}
+
+void
+DenseScale(realtype c, DenseMat A)
+{
+	denscale(c, A->data, A->size);
+}
+
+void
+DenseAddI(DenseMat A)
+{
+	denaddI(A->data, A->size);
+}
+
+void
+DenseFreeMat(DenseMat A)
+{
+	denfree(A->data);
+	free(A);
+}
+
+void
+DenseFreePiv(integertype * p)
+{
+	free(p);
+}
+
+void
+DensePrint(DenseMat A)
+{
+	denprint(A->data, A->size);
+}