From 58e46c31b8657ddef8c7dee59d2360cd3c140c3e Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Tue, 23 Nov 2021 11:52:18 +0100
Subject: [PATCH 1/6] Add secret cli option `gui:0`
---
src/v.c | 6 ++++++
src/v/cli.c | 3 ++-
src/v/v.h | 1 +
3 files changed, 9 insertions(+), 1 deletion(-)
diff --git a/src/v.c b/src/v.c
index 5927c5f..2be66be 100644
--- a/src/v.c
+++ b/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;
@@ -144,6 +145,11 @@ int main (int argc, char * argv[]) {
canv = px;
#endif
+ if(!dp.gui){
+ kp_print_xyz(ent, &dp);
+ kp_exit(ent, &dp);
+ }
+
/*= Main loop ==============================================================*/
main_loop(ent, &dp, kp);
diff --git a/src/v/cli.c b/src/v/cli.c
index 16f3f60..1d8001b 100644
--- a/src/v/cli.c
+++ b/src/v/cli.c
@@ -84,11 +84,12 @@ 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 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 || rot_count||cell_count||shell_count;
+ int cli = a0||a1||a2||a3||a4||a5||a6 || rot_count||cell_count||shell_count;
if(vib==0){
dp->task = AT3COORDS;
diff --git a/src/v/v.h b/src/v/v.h
index ac8a249..1c81516 100644
--- a/src/v/v.h
+++ b/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
From 11105d6e5403c9eff52c6f322d0bb1d79b85e119 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Tue, 23 Nov 2021 12:04:26 +0100
Subject: [PATCH 2/6] fixup 58e46c3
---
src/v.c | 11 ++++++-----
src/v/evr.c | 12 +-----------
src/v/tools.c | 15 +++++++++++++++
src/v/v.h | 1 +
4 files changed, 23 insertions(+), 16 deletions(-)
diff --git a/src/v.c b/src/v.c
index 2be66be..b16e14e 100644
--- a/src/v.c
+++ b/src/v.c
@@ -129,6 +129,12 @@ int main (int argc, char * argv[]) {
exit(1);
}
+ if(!dp.gui){
+ kp_print_xyz(ent, &dp);
+ ent_free(ent, &dp);
+ exit(0);
+ }
+
/*= X11 init ===============================================================*/
ptf kp[NKP];
init_x(dp.fname);
@@ -145,11 +151,6 @@ int main (int argc, char * argv[]) {
canv = px;
#endif
- if(!dp.gui){
- kp_print_xyz(ent, &dp);
- kp_exit(ent, &dp);
- }
-
/*= Main loop ==============================================================*/
main_loop(ent, &dp, kp);
diff --git a/src/v/evr.c b/src/v/evr.c
index d0f4927..38ea354 100644
--- a/src/v/evr.c
+++ b/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);
}
diff --git a/src/v/tools.c b/src/v/tools.c
index 9bd6799..69d2b35 100644
--- a/src/v/tools.c
+++ b/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]);
diff --git a/src/v/v.h b/src/v/v.h
index 1c81516..3dcc497 100644
--- a/src/v/v.h
+++ b/src/v/v.h
@@ -141,6 +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);
From 3076e221cb8b752732e14424d1a8d22e57b6a8f0 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 13 Apr 2022 22:35:50 +0200
Subject: [PATCH 3/6] print connectivity
---
src/v.c | 8 +++++++-
1 file changed, 7 insertions(+), 1 deletion(-)
diff --git a/src/v.c b/src/v.c
index b16e14e..6274879 100644
--- a/src/v.c
+++ b/src/v.c
@@ -130,7 +130,13 @@ int main (int argc, char * argv[]) {
}
if(!dp.gui){
- kp_print_xyz(ent, &dp);
+
+ atcoord * ac = ((atcoords *)ent)->m[dp.n];
+ if(dp.b>0 && !ac->bond_flag){
+ bonds_fill(dp.rl, ac);
+ }
+
+ kp_print(ent, &dp);
ent_free(ent, &dp);
exit(0);
}
From e234efd74992501dd781d0408758e5bf519e1bab Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Wed, 13 Apr 2022 22:40:09 +0200
Subject: [PATCH 4/6] fixup 3076e22
---
src/v.c | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/v.c b/src/v.c
index 6274879..1e393d7 100644
--- a/src/v.c
+++ b/src/v.c
@@ -136,7 +136,7 @@ int main (int argc, char * argv[]) {
bonds_fill(dp.rl, ac);
}
- kp_print(ent, &dp);
+ kp_print2fig(ent, &dp);
ent_free(ent, &dp);
exit(0);
}
From 0f305a7bf9928833550d4a4e566f4dbd893c7ce3 Mon Sep 17 00:00:00 2001
From: Ksenia <briling@mail.ru>
Date: Tue, 16 May 2023 20:16:06 +0200
Subject: [PATCH 5/6] Extend headless functionality
---
README.md | 14 ++++++++++++--
src/v.c | 18 +++++++++++++++++-
src/v/man.c | 1 +
3 files changed, 30 insertions(+), 3 deletions(-)
diff --git a/README.md b/README.md
index d1d8118..785d120 100644
--- a/README.md
+++ b/README.md
@@ -59,6 +59,7 @@ 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>
@@ -99,8 +100,17 @@ 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`, `v` processes the symbols from stdio as if they 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)
diff --git a/src/v.c b/src/v.c
index 1e393d7..aec6f50 100644
--- a/src/v.c
+++ b/src/v.c
@@ -136,7 +136,23 @@ int main (int argc, char * argv[]) {
bonds_fill(dp.rl, ac);
}
- kp_print2fig(ent, &dp);
+ 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);
}
diff --git a/src/v/man.c b/src/v/man.c
index f0e401e..5da445a 100644
--- a/src/v/man.c
+++ b/src/v/man.c
@@ -25,6 +25,7 @@ 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\
From 55ba42f9ba56a3c37feb7f9651d0940b48239159 Mon Sep 17 00:00:00 2001
From: Ksenia Briling <30023616+briling@users.noreply.github.com>
Date: Tue, 16 May 2023 20:19:21 +0200
Subject: [PATCH 6/6] Update README.md
---
README.md | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/README.md b/README.md
index 785d120..819d25f 100644
--- a/README.md
+++ b/README.md
@@ -105,12 +105,15 @@ 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`, `v` processes the symbols from stdio as if they were pressed in the normal mode.
+
+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)