sync initial.cpp with tinker8 6af17caa

Author: zhi-wang

doc/manual/m/install/tinker.rst

@@ -20,7 +20,7 @@ For versions prior to this commit, please refer to the following.
    Alternatively, remove the directory *tinker9/tinker* and clone
    `Tinker from GitHub <https://github.com/tinkertools/tinker>`_
    to replace the deleted directory,
-   then checkout the required version **b897fa01**.
+   then checkout the required version **6af17caa**.
 
    .. code-block:: bash
 

ext/interface/cpp/tinker/detail/boxes.hh

@@ -30,6 +30,7 @@ extern int& triclinic;
 extern int& octahedron;
 extern int& dodecadron;
 extern int& nonprism;
+extern int& nosymm;
 extern char (&spacegrp)[10];
 
 #ifdef TINKER_FORTRAN_MODULE_CPP
@@ -60,6 +61,7 @@ extern "C" int TINKER_MOD(boxes, triclinic);
 extern "C" int TINKER_MOD(boxes, octahedron);
 extern "C" int TINKER_MOD(boxes, dodecadron);
 extern "C" int TINKER_MOD(boxes, nonprism);
+extern "C" int TINKER_MOD(boxes, nosymm);
 extern "C" char TINKER_MOD(boxes, spacegrp)[10];
 
 double& xbox = TINKER_MOD(boxes, xbox);
@@ -89,6 +91,7 @@ int& triclinic = TINKER_MOD(boxes, triclinic);
 int& octahedron = TINKER_MOD(boxes, octahedron);
 int& dodecadron = TINKER_MOD(boxes, dodecadron);
 int& nonprism = TINKER_MOD(boxes, nonprism);
+int& nosymm = TINKER_MOD(boxes, nosymm);
 char (&spacegrp)[10] = TINKER_MOD(boxes, spacegrp);
 #endif
 } }

src/initial.cpp

@@ -16,13 +16,10 @@ void initial()
    input = 5;
    iout = 6;
 
-   if (first)
-      promo();
+   if (first) promo();
 
-   if (first)
-      tinker_f_command();
-   if (first)
-      first = false;
+   if (first) tinker_f_command();
+   if (first) first = false;
 
    using namespace openmp;
    nproc = 1;
@@ -83,11 +80,13 @@ void initial()
    planb = 0;
 
    using namespace inform;
-   silent = 0;
    verbose = 0;
    debug = 0;
+   silent = 0;
    abort = 0;
 
+   gpucard = 0;
+
    using namespace group;
    use_group = 0;
 
@@ -127,6 +126,8 @@ void initial()
    use_tophat = 0;
    use_stophat = 0;
 
+   output::archive = 1;
+   output::binary = 0;
    FstrView coordtype = output::coordtype;
    coordtype = "NONE";
 

src/xinfo.cc

@@ -10,7 +10,8 @@ namespace tinker {
 static const char* getSHA1()
 {
    return         //
-      "b897fa01"; // Tue Jul 12 23:05:15 2022 -0500
+      "6af17caa"; // Sun Aug 14 18:00:16 2022 -0500
+   // "b897fa01"; // Tue Jul 12 23:05:15 2022 -0500
    // "3dc966e2"; // Tue May 24 01:30:50 2022 -0500
    // "023b6174"; // Wed Apr 20 08:10:27 2022 -0500
    // "5aa9948d"; // Wed Dec 15 14:44:53 2021 -0600