Implementation of docking algorithm

Signed-off-by: cplett <[email protected]>

src/CMakeLists.txt

@@ -18,10 +18,12 @@
 add_subdirectory("api")
 add_subdirectory("coulomb")
 add_subdirectory("disp")
+add_subdirectory("docking")
 add_subdirectory("extern")
 add_subdirectory("freq")
 add_subdirectory("gfnff")
 add_subdirectory("io")
+add_subdirectory("iff")
 add_subdirectory("main")
 add_subdirectory("mctc")
 add_subdirectory("param")

src/docking/CMakeLists.txt

@@ -0,0 +1,26 @@
+# This file is part of xtb.
+#
+# Copyright (C) 2022 Sebastian Ehlert, Christoph Plett
+#
+# xtb is free software: you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# xtb is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with xtb.  If not, see <https://www.gnu.org/licenses/>.
+
+set(dir "${CMAKE_CURRENT_SOURCE_DIR}")
+
+list(APPEND srcs
+  "${dir}/param.f90"
+  "${dir}/search_nci.f90"
+  "${dir}/set_module.f90"
+)
+
+set(srcs ${srcs} PARENT_SCOPE)

src/docking/meson.build

@@ -0,0 +1,22 @@
+# This file is part of xtb.
+#
+# Copyright (C) 22022 Sebastian Ehlert, Christoph Plett
+#
+# xtb is free software: you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# xtb is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with xtb.  If not, see <https://www.gnu.org/licenses/>.
+
+srcs += files(
+  'search_nci.f90',
+  'param.f90',
+  'set_module.f90',
+)