Merge branch 'headless'

README.md

@@ -60,6 +60,7 @@ Show the reference:
 | `cell:%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf,%lf`  | cell parameters in Å                                     |
 | `shell:b%lf,%lf`                            | spheres radii in a.u.                                    |
 | `shell:%lf,%lf`                             | spheres radii in Å                                       |
+| `gui:%d`                                    | normal (default `1`) / headless (`0`) mode               |
 
 </details>
 
@@ -100,8 +101,20 @@ Show the reference:
 
 </details>
 
-<details open><summary><strong>Mouse</strong></summary>
-One can also use the mouse to rotate the molecule and zoom in/out (in development).
+<details open><summary><strong>Mouse (in development)</strong></summary>
+One can also use the mouse to rotate the molecule and zoom in/out.
+</details>
+
+<details open><summary><strong>Headless mode (in development)</strong></summary>
+
+If run in the headless mode with `gui:0`, the symbols from stdio are processed 
+as if the corresponding keys were pressed in the normal mode.
+Right now, only `p`, `x`, `z`, and `.` are available. For example,
+```
+> echo . | ./v mol/mol0001.xyz gui:0
+D*h
+```
+
 </details>
 
 ## Examples [↑](#contents)

src/v.c

@@ -69,6 +69,7 @@ static void version(FILE * f){
 static drawpars dp_init(void){
   drawpars dp;
   dp.task = UNKNOWN;
+  dp.gui  = 1;
   dp.dt   = DEFAULT_TIMEOUT;
   memset(dp.fontname, 0, STRLEN);
   dp.n   = 0;
@@ -129,6 +130,34 @@ int main (int argc, char * argv[]) {
     exit(1);
   }
 
+  if(!dp.gui){
+
+    atcoord * ac = ((atcoords *)ent)->m[dp.n];
+    if(dp.b>0 && !ac->bond_flag){
+      bonds_fill(dp.rl, ac);
+    }
+
+    int c;
+    while((c = getc(stdin))!=EOF){
+      switch(c){
+        case('p'):
+          kp_print2fig(ent, &dp); break;
+        case('z'):
+          kp_print_xyz(ent, &dp); break;
+        case('x'):
+          kp_print(ent, &dp); break;
+        case('.'):
+          {
+            styp sym;
+            pg(ac, sym, dp.symtol);
+            printf("%s\n", sym);
+          }; break;
+      }
+    }
+    ent_free(ent, &dp);
+    exit(0);
+  }
+
   /*= X11 init ===============================================================*/
   ptf kp[NKP];
   init_x(dp.fname);

src/v/cli.c

@@ -84,12 +84,13 @@ int cli_parse(char * arg, drawpars * dp){
   int a3 = sscanf (arg, "bonds:%d", &bonds);
   int a4 = sscanf (arg, "z:%d,%d,%d,%d,%d", dp->z, dp->z+1, dp->z+2, dp->z+3, dp->z+4);
   int a5 = sscanf (arg, "font:%255s", dp->fontname);
+  int a6 = sscanf (arg, "gui:%d", &(dp->gui));
   int a7 = sscanf (arg, "bohr:%d", &(dp->bohr));
   int rot_count   = sscan_rot  (arg, rot);
   int cell_count  = sscan_cell (arg, cell);
   int shell_count = sscan_shell(arg, shell);
 
-  int cli = a0||a1||a2||a3||a4||a5||a7 || rot_count||cell_count||shell_count;
+  int cli = a0||a1||a2||a3||a4||a5||a6||a7 || rot_count||cell_count||shell_count;
 
   if(vib==0){
     dp->task = AT3COORDS;

src/v/evr.c

@@ -352,17 +352,7 @@ void kp_move_d(void * ent, drawpars * dp){
 }
 
 void kp_exit(void * ent, drawpars * dp){
-  if (dp->task == VIBRO){
-    free(((vibrstr *)ent)->ac);
-    free(((vibrstr *)ent)->modes);
-    free(ent);
-  }
-  else if (dp->task == AT3COORDS){
-    if(dp->f){
-      fclose(dp->f);
-    }
-    acs_free(ent);
-  }
+  ent_free(ent, dp);
   close_x();
   exit(0);
 }

src/v/man.c

@@ -26,6 +26,7 @@ printf("\
   cell:%%lf,%%lf,%%lf,%%lf,%%lf,%%lf,%%lf,%%lf,%%lf     cell parameters in Å \n\
   shell:b%%lf,%%lf                               spheres radii in a.u. \n\
   shell:%%lf,%%lf                                spheres radii in Å \n\
+  gui:%%d`                                      normal (1) / headless (0) mode\n\
   \n\
  KEYBOARD REFERENCE:\n\
   \n\

src/v/tools.c

@@ -1,6 +1,21 @@
 #include "v.h"
 #include "sym.h"
 
+void ent_free(void * ent, drawpars * dp){
+  if (dp->task == VIBRO){
+    free(((vibrstr *)ent)->ac);
+    free(((vibrstr *)ent)->modes);
+    free(ent);
+  }
+  else if (dp->task == AT3COORDS){
+    if(dp->f){
+      fclose(dp->f);
+    }
+    acs_free(ent);
+  }
+  return;
+}
+
 void acs_free(atcoords * acs){
   for(int i=0; i<acs->n; i++){
     free(acs->m[i]);

src/v/v.h

@@ -57,6 +57,7 @@ typedef struct {
   task_t task;          // data type
   unsigned int dt;      // animation timeout
   char fontname[STRLEN];// font
+  int gui;              //
 
   double xy0[2];        // translation vector
   double ac3rmx[9];     // rotational matrix
@@ -140,6 +141,7 @@ void drawshell    (double rmin, double rmax, double scale, double * xy0);
 int  savepic      (char * s);
 
 // tools.c
+void ent_free(void * ent, drawpars * dp);
 void acs_free(atcoords * acs);
 void newmol_prep(atcoords * acs, drawpars * dp);
 void ac3_text(atcoord * ac, drawpars * dp);