hillclimber 0.1.6__cp313-cp313-macosx_15_0_x86_64.whl

plumed/_lib/include/plumed/xdrfile/xdrfile_trr.h

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+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
+All rights reserved.
+
+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 following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+this list of conditions and the following disclaimer in the documentation
+and/or other materials provided with the distribution.
+
+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 COPYRIGHT HOLDER 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.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_xdrfile_xdrfile_trr_h
+#define __PLUMED_xdrfile_xdrfile_trr_h
+/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- 
+ *
+ * $Id$
+ *
+ * -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
+ *
+ * $Id$
+ *
+ * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
+ * All rights reserved.
+ *
+ * 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 following disclaimer.
+ *
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ * this list of conditions and the following disclaimer in the documentation
+ * and/or other materials provided with the distribution.
+ *
+ * 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 COPYRIGHT HOLDER 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.
+ */
+#ifndef _xdrfile_trr_h
+#define _xdrfile_trr_h
+
+
+#include "xdrfile.h"
+  
+namespace PLMD {
+namespace xdrfile {
+
+  /* All functions return exdrOK if succesfull. 
+   * (error codes defined in xdrfile.h).
+   */  
+   
+  /* This function returns the number of atoms in the xtc file in *natoms */
+  extern int read_trr_natoms(char *fn,int *natoms);
+  
+  /* Read one frame of an open xtc file. If either of x,v,f,box are
+     NULL the arrays will be read from the file but not used.  */
+  extern int read_trr(XDRFILE *xd,int natoms,int *step,float *t,float *lambda,
+		      matrix box,rvec *x,rvec *v,rvec *f);
+
+  /* Write a frame to xtc file */
+  extern int write_trr(XDRFILE *xd,int natoms,int step,float t,float lambda,
+		       matrix box,rvec *x,rvec *v,rvec *f);
+
+}
+}
+
+#endif
+#endif

plumed/_lib/include/plumed/xdrfile/xdrfile_xtc.h

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+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
+All rights reserved.
+
+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 following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+this list of conditions and the following disclaimer in the documentation
+and/or other materials provided with the distribution.
+
+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 COPYRIGHT HOLDER 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.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_xdrfile_xdrfile_xtc_h
+#define __PLUMED_xdrfile_xdrfile_xtc_h
+/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- 
+ *
+ * $Id$
+ *
+ * -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
+ *
+ * $Id$
+ *
+ * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
+ * All rights reserved.
+ *
+ * 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 following disclaimer.
+ *
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ * this list of conditions and the following disclaimer in the documentation
+ * and/or other materials provided with the distribution.
+ *
+ * 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 COPYRIGHT HOLDER 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.
+ */
+
+#ifndef _xdrfile_xtc_h
+#define _xdrfile_xtc_h
+
+#include "xdrfile.h"
+
+namespace PLMD {
+namespace xdrfile {
+
+  
+  /* All functions return exdrOK if succesfull. 
+   * (error codes defined in xdrfile.h).
+   */  
+   
+  /* This function returns the number of atoms in the xtc file in *natoms */
+  extern int read_xtc_natoms(char *fn,int *natoms);
+  
+  /* Read one frame of an open xtc file */
+  extern int read_xtc(XDRFILE *xd,int natoms,int *step,float *time,
+		      matrix box,rvec *x,float *prec);
+  
+  /* Write a frame to xtc file */
+  extern int write_xtc(XDRFILE *xd,
+		       int natoms,int step,float time,
+		       matrix box,rvec *x,float prec);
+  
+}
+}
+
+#endif
+#endif

plumed/_lib/lib/pkgconfig/plumed.pc

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+prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+exec_prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+includedir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/include
+libdir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/lib
+
+Name: plumed
+Description: Plumed library 
+URL: http://www.plumed.org
+Version: 2.11.0-dev
+Cflags: -I${includedir} 
+Libs: -L${libdir} -lplumed 
+Libs.private: -ldl  -lstdc++ -lz -ldl -llapack -lblas  -Wl,-rpath,@loader_path/../lib 
+Conflicts: 

plumed/_lib/lib/pkgconfig/plumedInternals.pc

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+prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+exec_prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+includedir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/include
+libdir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/lib
+
+Name: plumed
+Description: Plumed library  (full version, including internals)
+URL: http://www.plumed.org
+Version: 2.11.0-dev
+Cflags: -I${includedir}  -D__PLUMED_WRAPPER_LIBCXX11=1 -D__PLUMED_CXX17_FILESYSTEM=1 -D__PLUMED_HAS_EXTERNAL_BLAS=1 -D__PLUMED_HAS_EXTERNAL_LAPACK=1 -D__PLUMED_BLAS_RETURNS_FLOAT=double -D__PLUMED_LAPACK_RETURNS_FLOAT=double -D__PLUMED_HAS_MOLFILE_PLUGINS=1 -DSTDC_HEADERS=1 -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STRING_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STRINGS_H=1 -DHAVE_INTTYPES_H=1 -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 -D__PLUMED_HAS_DLADDR=1 -D__PLUMED_HAS_ASMJIT=1 -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_HAS_RTLD_DEFAULT=1 -D__PLUMED_HAS_SUBPROCESS=1 -D__PLUMED_HAS_EXECINFO=1 -D__PLUMED_HAS_ZLIB=1 -DNDEBUG=1 -D_REENTRANT=1 -D__PLUMED_PROGRAM_NAME=plumed -D__PLUMED_SOEXT=dylib
+Libs: -L${libdir} -lplumed -lplumedKernel
+Libs.private: -ldl  -lstdc++ -lz -ldl -llapack -lblas  -Wl,-rpath,@loader_path/../lib 
+Conflicts: 

plumed/_lib/lib/pkgconfig/plumedWrapper.pc

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+prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+exec_prefix=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib
+includedir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/include
+libdir=/Users/runner/work/hillclimber/hillclimber/src/plumed/_lib/lib
+
+Name: plumedWrapper
+Description: Plumed library  (wrapper-only version, set PLUMED_KERNEL at runtime) 
+URL: http://www.plumed.org
+Version: 2.11.0-dev
+Cflags: -I${includedir} 
+Libs: -L${libdir} -lplumedWrapper -ldl 
+Libs.private: 
+Conflicts: