# Files called xxx_test.c are test drivers with a main() function for
# module xxx.c, so they should not be included in the library
-file(GLOB_RECURSE NOT_MDLIB_SOURCES *_test.c *\#*)
-list(REMOVE_ITEM MDLIB_SOURCES ${NOT_MDLIB_SOURCES})
add_library(md ${MDLIB_SOURCES})
target_link_libraries(md gmx ${GMX_EXTRA_LIBRARIES} ${FFT_LIBRARIES} ${XML_LIBRARIES})
+++ /dev/null
-#ifndef _GMX_QHOP_DB_H
-#define _GMX_QHOP_DB_H
-
-typedef struct{
- real alpha, beta, gamma;
- real k_1, k_2, k_3, m_1, m_2, m_3;
- real s_A, t_A, v_A, s_B, s_C, t_C, v_C;
- real f, g, h;
- real p_1, q_1, q_2, q_3, r_1, r_2, r_3;
-} t_qhop_parameters;
-
-typedef struct gmx_qhop_db_t *gmx_qhop_db;
-
-/* Return database if successful, or NULL on failure */
-extern gmx_qhop_db gmx_qhop_db_read(char *forcefield);
-
-/* Write the database to a filename. Return 1 on success, or 0 for
- failure */
-extern int gmx_qhop_db_write(char *fn,gmx_qhop_db qdb);
-
-/* Destroy the internal datastructures to free memory. Return 1 on
- success, 0 for failure */
-extern int gmx_qhop_db_done(gmx_qhop_db qdb);
-
-/* Return the number of states in the database for a given residue
- name: e.g. 1 for alanine, 2 for lysine, 4 for histidine. Returns
- NOTSET when the residue is not present in the database. */
-extern int gmx_qhop_db_get_nstates(gmx_qhop_db qdb,char *resname);
-
-/* Return the net charge for a given state for a given
- residue. Returns NOTSET when the residue is not in the database, or
- when the state is invalid for the residue. */
-extern int gmx_qhop_db_get_qstate(gmx_qhop_db qdb,char *resname,int state);
-
-/* Return a NULL-terminated list of atomnames of the donors in the
- residue for the indicated state. If NULL there are no donors in the
- residue. This assumes atomnames are unique, which is true for
- proteins and nucleic acids at least. */
-extern char **gmx_qhop_db_get_donors(gmx_qhop_db qdb,char *resname,int state);
-
-/* Return a NULL-terminated list of atomnames of the acceptors in the
- residue for the indicated state. If NULL there are no acceptors in
- the residue. This assumes atomnames are unique, which is true for
- proteins and nucleic acids at least. */
-extern char **gmx_qhop_db_get_acceptors(gmx_qhop_db qdb,char *resname,int state);
-
-/* Fills the array q (length natoms) with the charges corresponding to
- residue name and state. Return 1 on success, NOTSET if the resname
- is not found or the state is incorrect. */
-extern int gmx_qhop_db_set_charges(gmx_qhop_db qdb,char *resname,int state,
- int natoms,real q[]);
-
-/* Fill the qhop_parameters for a given donor/acceptor pair. Returns 1
- if OK or 0 if either donor or acceptor does not exist. */
-extern int gmx_qhop_db_get_parameters(gmx_qhop_db qdb,
- char *donor,char *acceptor,
- t_qhop_parameters *qp);
-
-#endif
+++ /dev/null
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 4.5
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * Groningen Machine for Chemical Simulation
- */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <stdio.h>
-#include <stdlib.h>
-#include "gmx_fatal.h"
-#include "macros.h"
-#include "gmx_qhop_db.h"
-
-int main(int argc,char *argv[])
-{
- gmx_qhop_db db;
- char *donors[] = { "H3O+", "ACE" };
- char *acceptors[] = { "H2O", "GLU" };
- t_qhop_parameters qp;
- int i,j;
-
- if ((db = gmx_qhop_db_read("ffoplsaa")) == NULL)
- gmx_fatal(FARGS,"Can not read qhop database information");
- if (gmx_qhop_db_write("koe.dat",db) != 1)
- gmx_fatal(FARGS,"Can not write qhop database information");
-
- for(i=0; (i<asize(donors)); i++) {
- for(j=0; (j<asize(acceptors)); j++) {
- if (gmx_qhop_db_get_parameters(db,donors[i],acceptors[j],&qp) == 1) {
- printf("Found qhop parameters for donor %s and acceptor %s\n",
- donors[i],acceptors[j]);
- }
- else {
- printf("Could not find qhop parameters for donor %s and acceptor %s\n",
- donors[i],acceptors[j]);
- }
- }
- }
-
- if (gmx_qhop_db_done(db) != 1)
- gmx_fatal(FARGS,"Error destroying qhop data");
-
- return 0;
-}
+++ /dev/null
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 4.5
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * Groningen Machine for Chemical Simulation
- */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <stdlib.h>
-#include <string.h>
-#include "smalloc.h"
-#include "string2.h"
-
-#include "gmx_qhop_parm.h"
-
-typedef struct gmx_qhop {
- char *donor,*acceptor;
- int nparam,nparam_c;
- char **value,**unit,**name;
-} gmx_qhop;
-
-#define assign_str(dst,src) if (NULL != src) { if (NULL != dst) *dst = strdup(src); } else { *dst = NULL; }
-#define assign_scal(dst,src) if (NULL != dst) *dst = src
-
-/* Return a new gmx_qhop structure */
-gmx_qhop_t gmx_qhop_init()
-{
- struct gmx_qhop *qht;
-
- snew(qht,1);
-
- return qht;
-}
-
-void gmx_qhop_set_donor(gmx_qhop_t gqh,char *donor)
-{
- gqh->donor = strdup(donor);
-}
-
-void gmx_qhop_set_acceptor(gmx_qhop_t gqh,char *acceptor)
-{
- gqh->acceptor = strdup(acceptor);
-}
-
-char *gmx_qhop_get_donor(gmx_qhop_t gqh)
-{
- return gqh->donor;
-}
-
-char *gmx_qhop_get_acceptor(gmx_qhop_t gqh)
-{
- return gqh->acceptor;
-}
-
-/* Add parameter to gqh, return 1 if OK, 0 if not OK */
-int gmx_qhop_add_param(gmx_qhop_t gqh,char *name,char *value,char *unit)
-{
- srenew(gqh->name,gqh->nparam+1);
- srenew(gqh->value,gqh->nparam+1);
- srenew(gqh->unit,gqh->nparam+1);
- gqh->name[gqh->nparam] = strdup(name);
- gqh->value[gqh->nparam] = strdup(value);
- gqh->unit[gqh->nparam] = strdup(unit);
- gqh->nparam++;
-
- return 1;
-}
-
-/* Lists the parameters, one by one on repeatedly calling the
- function. Returns 1 if OK, 0 if not OK */
-int gmx_qhop_get_param(gmx_qhop_t gqh,char **name,char **value,char **unit)
-{
- if (gqh->nparam_c < gqh->nparam) {
- assign_str(name,gqh->name[gqh->nparam_c]);
- assign_str(value,gqh->value[gqh->nparam_c]);
- assign_str(unit,gqh->unit[gqh->nparam_c]);
- gqh->nparam_c++;
-
- return 1;
- }
- else
- gqh->nparam_c = 0;
-
- return 0;
-}
-
-/* Return a value corresponding to name */
-int gmx_qhop_get_value(gmx_qhop_t gqh,char *name,double *x)
-{
- int i;
-
- for(i=0; (i<gqh->nparam); i++)
- if (gmx_strcasecmp(gqh->name[i],name) == 0) {
- *x = strtod(gqh->value[i],NULL);
- return 1;
- }
-
- return 0;
-}
-
-/* Liberate memory */
-void gmx_qhop_done(gmx_qhop_t gqh)
-{
- int i;
-
- for(i=0; (i<gqh->nparam); i++) {
- sfree(gqh->name[i]);
- sfree(gqh->value[i]);
- sfree(gqh->unit[i]);
- }
- if (gqh->nparam > 0) {
- sfree(gqh->name);
- sfree(gqh->value);
- sfree(gqh->unit);
- }
- if (gqh->donor)
- sfree(gqh->donor);
- if (gqh->acceptor)
- sfree(gqh->acceptor);
-}
-
+++ /dev/null
-#ifndef _GMX_QHOP_PARM_H
-#define _GMX_QHOP_PARM_H
-
-typedef struct gmx_qhop *gmx_qhop_t;
-
-/* Return a new gmx_qhop structure */
-extern gmx_qhop_t gmx_qhop_init();
-
-/* These function get and set the obvious */
-extern void gmx_qhop_set_donor(gmx_qhop_t gqh,char *donor);
-
-extern void gmx_qhop_set_acceptor(gmx_qhop_t gqh,char *acceptor);
-
-extern char *gmx_qhop_get_donor(gmx_qhop_t gqh);
-
-extern char *gmx_qhop_get_acceptor(gmx_qhop_t gqh);
-
-/* Add parameter to gqh, return 1 if OK, 0 if not OK */
-extern int gmx_qhop_add_param(gmx_qhop_t gqh,char *name,char *value,char *unit);
-
-/* Lists the parameters, one by one on repeatedly calling the
- function. Returns 1 if OK, 0 if not OK */
-extern int gmx_qhop_get_param(gmx_qhop_t gqh,char **name,char **value,char **unit);
-
-/* Return a value corresponding to name in *x. Return 1 of OK, 0 if
- not OK */
-extern int gmx_qhop_get_value(gmx_qhop_t gqh,char *name,double *x);
-
-/* Liberate memory */
-extern void gmx_qhop_done(gmx_qhop_t gqh);
-
-#endif
+++ /dev/null
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 4.5
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * Groningen Machine for Chemical Simulation
- */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <string.h>
-#include "gmx_fatal.h"
-#include "smalloc.h"
-#include "macros.h"
-#include "futil.h"
-#include "gmx_qhop_parm.h"
-
-#ifdef HAVE_LIBXML2
-#include <libxml/parser.h>
-#include <libxml/tree.h>
-
-extern int xmlDoValidityCheckingDefaultValue;
-
-#define NN(x) (NULL != (x))
-
-static const char *xmltypes[] = {
- NULL,
- "XML_ELEMENT_NODE",
- "XML_ATTRIBUTE_NODE",
- "XML_TEXT_NODE",
- "XML_CDATA_SECTION_NODE",
- "XML_ENTITY_REF_NODE",
- "XML_ENTITY_NODE",
- "XML_PI_NODE",
- "XML_COMMENT_NODE",
- "XML_DOCUMENT_NODE",
- "XML_DOCUMENT_TYPE_NODE",
- "XML_DOCUMENT_FRAG_NODE",
- "XML_NOTATION_NODE",
- "XML_HTML_DOCUMENT_NODE",
- "XML_DTD_NODE",
- "XML_ELEMENT_DECL",
- "XML_ATTRIBUTE_DECL",
- "XML_ENTITY_DECL",
- "XML_NAMESPACE_DECL",
- "XML_XINCLUDE_START",
- "XML_XINCLUDE_END"
-};
-#define NXMLTYPES asize(xmltypes)
-
-enum {
- exmlQHOPS,
- exmlQHOP, exmlDONOR, exmlACCEPTOR,
- exmlPARAM, exmlNAME, exmlVALUE,
- exmlUNIT,
- exmlNR
-};
-
-static const char *exml_names[exmlNR] = {
- "qhops",
- "qhop", "donor", "acceptor", "parameter",
- "name", "value", "unit"
-};
-
-typedef struct {
- int nqh;
- gmx_qhop_t *gqh;
-} t_xmlrec;
-
-static int find_elem(char *name,int nr,const char *names[])
-{
- int i;
-
- for(i=0; (i<nr); i++)
- if (strcmp(name,names[i]) == 0)
- break;
- if (i == nr)
- gmx_fatal(FARGS,"Unknown element name %s",name);
-
- return i;
-}
-
-void add_xml_int(xmlNodePtr ptr,const char *name,int val)
-{
- xmlChar buf[32];
-
- sprintf((char *)buf,"%d",val);
- if (xmlSetProp(ptr,(xmlChar *)name,buf) == 0)
- gmx_fatal(FARGS,"Setting",(char *)name);
-}
-
-void add_xml_double(xmlNodePtr ptr,const char *name,double val)
-{
- xmlChar buf[32];
-
- sprintf((char *)buf,"%g",val);
- if (xmlSetProp(ptr,(xmlChar *)name,buf) == 0)
- gmx_fatal(FARGS,"Setting",(char *)name);
-}
-
-void add_xml_char(xmlNodePtr ptr,const char *name,char *val)
-{
- if (xmlSetProp(ptr,(xmlChar *)name,(xmlChar *)val) == 0)
- gmx_fatal(FARGS,"Setting",(char *)name);
-}
-
-xmlNodePtr add_xml_child(xmlNodePtr parent,const char *type)
-{
- xmlNodePtr child;
-
- if ((child = xmlNewChild(parent,NULL,(xmlChar *)type,NULL)) == NULL)
- gmx_fatal(FARGS,"Creating element",(char *)type);
-
- return child;
-}
-
-xmlNodePtr add_xml_comment(xmlDocPtr doc,
- xmlNodePtr prev,char *comment)
-{
- xmlNodePtr comm,ptr;
-
- if ((comm = xmlNewComment((xmlChar *)comment)) == NULL)
- gmx_fatal(FARGS,"Creating doc comment element","");
- ptr = prev;
- while (ptr->next != NULL)
- ptr=ptr->next;
- ptr->next = comm;
- comm->prev = ptr;
- comm->doc = doc;
-
- return comm;
-}
-
-static char *sp(int n, char buf[], int maxindent)
-{
- int i;
- if(n>=maxindent)
- n=maxindent-1;
-
- /* Don't indent more than maxindent characters */
- for(i=0; (i<n); i++)
- buf[i] = ' ';
- buf[i] = '\0';
-
- return buf;
-}
-
-static void qhop_process_attr(FILE *fp,xmlAttrPtr attr,int parent,
- int elem,int indent,gmx_qhop_t qht)
-{
- char *attrname,*attrval;
- char buf[100];
- int i,kkk,eprop;
- char *xbuf[exmlNR];
-
- for(i=0; (i<exmlNR); i++)
- xbuf[i] = NULL;
- while (attr != NULL) {
- attrname = (char *)attr->name;
- attrval = (char *)attr->children->content;
-
-#define atest(s) ((gmx_strcasecmp(attrname,s) == 0) && (attrval != NULL))
- kkk = find_elem(attrname,exmlNR,exml_names);
- if (attrval != NULL)
- xbuf[kkk] = strdup(attrval);
-
- if (fp)
- fprintf(fp,"%sProperty: '%s' Value: '%s'\n",sp(indent,buf,99),
- attrname,attrval);
- attr = attr->next;
-#undef atest
- }
-
- switch (elem) {
- case exmlQHOP:
- if (NN(xbuf[exmlDONOR]) && NN(xbuf[exmlACCEPTOR])) {
- gmx_qhop_set_donor(qht,xbuf[exmlDONOR]);
- gmx_qhop_set_acceptor(qht,xbuf[exmlACCEPTOR]);
- }
- break;
- case exmlPARAM:
- if (NN(xbuf[exmlNAME]) && NN(xbuf[exmlUNIT]) && NN(xbuf[exmlVALUE])) {
- gmx_qhop_add_param(qht,xbuf[exmlNAME],xbuf[exmlVALUE],
- xbuf[exmlUNIT]);
- }
- break;
- default:
- break;
- }
- for(i=0; (i<exmlNR); i++)
- if (NN(xbuf[i]))
- sfree(xbuf[i]);
-}
-
-static void qhop_process_element(FILE *fp,xmlNodePtr tree,int parent,
- int indent,t_xmlrec *xml)
-{
- int elem;
- char buf[100];
-
- elem = find_elem((char *)tree->name,exmlNR,exml_names);
- if (fp)
- fprintf(fp,"%sElement node name %s\n",sp(indent,buf,99),
- (char *)tree->name);
- if (elem == exmlQHOP) {
- xml->nqh++;
- srenew(xml->gqh,xml->nqh);
- xml->gqh[xml->nqh-1] = gmx_qhop_init();
- }
- if (elem != exmlQHOPS)
- qhop_process_attr(fp,tree->properties,parent,
- elem,indent+2,xml->gqh[xml->nqh-1]);
-}
-
-static void qhop_process_tree(FILE *fp,xmlNodePtr tree,int parent,
- int indent,t_xmlrec *xml)
-{
- char buf[100];
- int elem;
-
- while (tree != NULL) {
- if (fp) {
- if ((tree->type > 0) && (tree->type < NXMLTYPES))
- fprintf(fp,"Node type %s encountered with name %s\n",
- xmltypes[tree->type],(char *)tree->name);
- else
- fprintf(fp,"Node type %d encountered\n",tree->type);
- }
-
- switch (tree->type) {
- case XML_ELEMENT_NODE:
- qhop_process_element(fp,tree,parent,indent+2,xml);
-
- if (tree->children) {
- elem = find_elem((char *)tree->name,exmlNR,exml_names);
- qhop_process_tree(fp,tree->children,elem,indent+2,xml);
- }
- break;
- default:
- break;
- }
- tree = tree->next;
- }
-}
-
-gmx_qhop_t *
-gmx_qhops_read(char *fn,int *nqhop)
-{
- xmlDocPtr doc;
- int i,npd;
- t_xmlrec *xml;
- const char *db="qhops.dat";
- gmx_bool fna=FALSE;
-
- xmlDoValidityCheckingDefaultValue = 0;
- if (NULL == fn)
- {
- fn = (char *)gmxlibfn(db);
- fna=TRUE;
- }
- if ((doc = xmlParseFile(fn)) == NULL) {
- fprintf(stderr,"Reading XML file %s. Run a syntax checker such as nsgmls.",
- fn);
- exit(1);
- }
-
- snew(xml,1);
- qhop_process_tree(NULL,doc->children,0,0,xml);
-
- xmlFreeDoc(doc);
- if (fna)
- sfree(fn);
-
- *nqhop = xml->nqh;
-
- return xml->gqh;
-}
-
-static void add_xml_qhop(xmlNodePtr parent,gmx_qhop_t qht)
-{
- xmlNodePtr ptr,child,grandchild,comp;
- char *name,*type,*value,*unit;
-
- ptr = add_xml_child(parent,exml_names[exmlQHOP]);
- add_xml_char(ptr,exml_names[exmlDONOR],gmx_qhop_get_donor(qht));
- add_xml_char(ptr,exml_names[exmlACCEPTOR],gmx_qhop_get_acceptor(qht));
-
- while (gmx_qhop_get_param(qht,&name,&value,&unit) == 1) {
- child = add_xml_child(ptr,exml_names[exmlPARAM]);
- add_xml_char(child,exml_names[exmlNAME],name);
- add_xml_char(child,exml_names[exmlVALUE],value);
- add_xml_char(child,exml_names[exmlUNIT],unit);
- sfree(name);
- sfree(value);
- sfree(unit);
- }
-}
-
-void gmx_qhops_write(char *fn,int nqhop,gmx_qhop_t qht[])
-{
- xmlDocPtr doc;
- xmlDtdPtr dtd;
- xmlNodePtr myroot;
- int i,nmt;
- xmlChar *libdtdname,*dtdname,*gmx;
-
- gmx = (xmlChar *) "qhops";
- dtdname = (xmlChar *) "qhops.dtd";
- libdtdname = dtdname;
-
- if ((doc = xmlNewDoc((xmlChar *)"1.0")) == NULL)
- gmx_fatal(FARGS,"Creating XML document","");
-
- if ((dtd = xmlCreateIntSubset(doc,dtdname,libdtdname,dtdname)) == NULL)
- gmx_fatal(FARGS,"Creating XML DTD","");
-
- if ((myroot = xmlNewDocNode(doc,NULL,gmx,NULL)) == NULL)
- gmx_fatal(FARGS,"Creating root element","");
- dtd->next = myroot;
- myroot->prev = (xmlNodePtr) dtd;
-
- /* Add molecule definitions */
- for(i=0; (i<nqhop); i++)
- add_xml_qhop(myroot,qht[i]);
-
- xmlSetDocCompressMode(doc,0);
- xmlIndentTreeOutput = 1;
- if (xmlSaveFormatFileEnc(fn,doc,"ISO-8859-1",2) == 0)
- gmx_fatal(FARGS,"Saving file",fn);
- xmlFreeDoc(doc);
-}
-
-
-
-#else
-
-gmx_qhop_t gmx_qhops_read(char *fn,int *nqhop)
-{
- gmx_fatal(FARGS,"You need to configure the software with --with-xml for function gmx_qhops_read to work");
- return NULL;
-}
-
-void gmx_qhops_write(char *fn,int nqhop,gmx_qhop_t qht)
-{
- gmx_fatal(FARGS,"You need to configure the software with --with-xml for function gmx_qhops_write to work");
-}
-
-#endif
+++ /dev/null
-#ifndef _GMX_QHOP_XML_H
-#define _GMX_QHOP_XML_H
-
-#include "gmx_qhop_parm.h"
-
-extern gmx_qhop_t *gmx_qhops_read(char *fn,int *nqhop);
-
-extern void gmx_qhops_write(char *fn,int nqhop,gmx_qhop_t qht);
-
-#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff