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Copyright (C) 2003 by Sean David Fleming
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This program is free software; you can redistribute it and/or
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modify it under the terms of the GNU General Public License
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as published by the Free Software Foundation; either version 2
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of the License, or (at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with this program; if not, write to the Free Software
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Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
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The GNU GPL can also be found at http://www.gnu.org
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extern struct sysenv_pak sysenv;
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/* NEW - solvation core goes here ... */
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/* two slightly different functionalities */
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/* 1. given solute(s) and solvent - create a mixed box */
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/* 2. given a mixed box - insert a molecule (create cavity) */
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/* create a new mdi structure */
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gpointer mdi_new(void)
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/* the aim of this is to have references to a number of models, which */
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/* can be combined in some fashion to create some solvation model */
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void mdi_free(gpointer data)
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/****************************************/
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/* create a model from an mdi structure */
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/****************************************/
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gpointer mdi_model_new(gpointer data)
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struct mdi_pak *mdi = data;
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/* the aim of this is to have references to a number of models, which */
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/* can be combined in some fashion to create some solvation model */
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/* check models exist */
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/* initialize new model */