jlec 14/07/22 16:49:35 Added: opengl.patch wild.patch Log: sci-chemistry/molmol: Importing latest changes from sf.net molmol for mac project (Portage version: 2.2.10/cvs/Linux x86_64, signed Manifest commit with key B9D4F231BD1558AB!)
Revision Changes Path 1.1 sci-chemistry/molmol/files/opengl.patch file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/molmol/files/opengl.patch?rev=1.1&view=markup plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/molmol/files/opengl.patch?rev=1.1&content-type=text/plain Index: opengl.patch =================================================================== molmol | 65 +++++++++-------------------------------------------------------- 1 file changed, 9 insertions(+), 56 deletions(-) diff --git a/molmol b/molmol index 7863225..b6c75ce 100755 --- a/molmol +++ b/molmol @@ -11,55 +11,8 @@ ostype=`uname` osrel=`uname -r` osmaj=`echo $osrel | awk -F. '{print $1}'` osmin=`echo $osrel | awk -F. '{print $2}'` -localdev= -glxdev= - -if [ $ostype = "IRIX" -o $ostype = "IRIX64" ]; then - if [ $osmaj -eq 6 -a $osmin -ge 2 -o $osmaj -gt 6 ]; then - arch=sgi6 - localdev=Motif/OpenGL - glxdev=Motif/OpenGL - elif [ $osmaj -eq 5 -a $osmin -ge 3 -o $osmaj -gt 5 ]; then - arch=sgi5 - localdev=Motif/OpenGL - glxdev=Motif/OpenGL - else - arch=sgi4 - localdev=Motif/GL - fi - MONITOR=72HZ; export MONITOR -elif [ $ostype = "AIX" ]; then - arch=aix - localdev=Motif/OpenGL -elif [ $ostype = "HP-UX" ]; then - arch=hp - localdev=Motif/OpenGL - glxdev=Motif/OpenGL -elif [ $ostype = "OSF1" ]; then - arch=dec - localdev=Motif/OpenGL -elif [ $ostype = "Linux" ]; then - arch=lnx - localdev=Motif/OpenGL -elif [ $ostype = "SunOS" ]; then - if [ $osmaj -eq 5 -a $osmin -ge 4 -o $osmaj -gt 5 ]; then - arch=sol - localdev=Motif/OpenGL - else - arch=sun - fi -else - arch=unknown -fi - -if [ $ostype = "SunOS" ]; then - xdpy=/usr/openwin/bin/xdpyinfo -elif [ $ostype = "HP-UX" ]; then - xdpy=/usr/contrib/bin/X11/xdpyinfo -else - xdpy=/usr/bin/xdpyinfo -fi - +localdev=Motif/OpenGL +glxdev=Motif/OpenGL printUsage () { echo "Usage: molmol -ht2as [-o dev] [-r range] [-f macro] files" echo "" @@ -121,15 +74,15 @@ done magictmp=/tmp/molmol_magic$$ -if [ ! -d $HOME/molmol ]; then - mkdir $HOME/molmol +if [ ! -d $HOME/.molmol ]; then + mkdir $HOME/.molmol fi -startmacro=$HOME/molmol/options.mac +startmacro=$HOME/.molmol/options.mac cp /dev/null $startmacro if [ -n "$*" ]; then - if [ -f $HOME/molmol/dump ]; then - mv -f $HOME/molmol/dump $HOME/molmol/dump.old + if [ -f $HOME/.molmol/dump ]; then + mv -f $HOME/.molmol/dump $HOME/.molmol/dump.old fi echo "0 long 0x3b7a12f9 MOLMOL" > $magictmp echo "0 long 0xf9127a3b MOLMOL" >> $magictmp @@ -209,7 +162,7 @@ elif [ -x $xdpy ]; then fi if [ "$input" = "-" -o -n "$nograph" ]; then - $MOLMOLHOME/molmol.$arch $xopt + $MOLMOLHOME/molmol $xopt else - $MOLMOLHOME/molmol.$arch $xopt < /dev/null + $MOLMOLHOME/molmol $xopt < /dev/null fi 1.1 sci-chemistry/molmol/files/wild.patch file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/molmol/files/wild.patch?rev=1.1&view=markup plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/molmol/files/wild.patch?rev=1.1&content-type=text/plain Index: wild.patch =================================================================== include/cmd_dial.h | 1 + include/cmd_io.h | 7 +- include/cmd_struc.h | 1 + include/curr_dir.h | 1 + include/data_hand.h | 6 + src/cip/cmd_tab.h | 3 + src/cmddial/ExDialColor.c | 314 +++++++++++++++++++++++++++++++----------- src/cmddial/ExDialRes.c | 340 ++++++++++++++++++++++++++++++++++++++++++++++ src/cmddial/Makefile | 2 +- src/cmdio/ExPdb.c | 70 +++++++++- src/cmdstruc/ExBuild.c | 123 +++++++++++++++++ src/data/DataHand.c | 114 +++++++++++++++- src/iodev/IODev.c | 2 + src/main/MolInit.c | 5 +- src/main/MolMol.c | 2 +- src/motif/MotifDial.c | 32 ++--- src/motogl/MotOGLDump.c | 2 +- src/os/CurrDir.c | 46 ++----- src/os/ProgDir.c | 25 +++- src/win/WinDial.c | 255 +++++++++++++++++----------------- src/winogl/WinOGLDump.c | 7 +- 21 files changed, 1073 insertions(+), 285 deletions(-) diff --git a/include/cmd_dial.h b/include/cmd_dial.h index f60e918..47fb8f8 100644 --- a/include/cmd_dial.h +++ b/include/cmd_dial.h @@ -29,6 +29,7 @@ extern ErrCode ExUserInterface(char *); extern ErrCode ExDialColor(char *); extern ErrCode ExDialMol(char *); +extern ErrCode ExDialRes(char *); extern ErrCode ExDialMeasure(char *); extern ErrCode ExDialRmsd(char *); extern ErrCode ExDialSelect(char *); diff --git a/include/cmd_io.h b/include/cmd_io.h index 79b173c..9a7b12c 100644 --- a/include/cmd_io.h +++ b/include/cmd_io.h @@ -30,15 +30,16 @@ extern ErrCode ExReadAng(char *); extern ErrCode ExReadDg(char *); extern ErrCode ExReadDump(char *); extern ErrCode ExReadLib(char *); -extern ErrCode ExReadPdb(char *); -extern ErrCode ExReadSeq(char *); -extern ErrCode ExReadShift(char *); extern ErrCode ExReadLimit(char *); extern ErrCode ExReadListAng(char *); extern ErrCode ExReadListDg(char *); extern ErrCode ExReadListPdb(char *); +extern ErrCode ExReadOldPdb(char *); extern ErrCode ExReadOmap(char *); +extern ErrCode ExReadPdb(char *); extern ErrCode ExReadPot(char *); +extern ErrCode ExReadSeq(char *); +extern ErrCode ExReadShift(char *); extern ErrCode ExReadSybyl(char *); extern ErrCode ExReadXyz(char *); extern ErrCode ExWriteAng(char *); diff --git a/include/cmd_struc.h b/include/cmd_struc.h index e0d729f..f4950b9 100644 --- a/include/cmd_struc.h +++ b/include/cmd_struc.h @@ -33,6 +33,7 @@ extern ErrCode ExAddDist(char *); extern ErrCode ExAddLimit(char *); extern ErrCode ExAddPseudo(char *); extern ErrCode ExAddRes(char *); +extern ErrCode ExMakeMolCyclic(char *); extern ErrCode ExChangeRes(char *); extern ErrCode ExFirstMol(char *); extern ErrCode ExFlipAtom(char *); diff --git a/include/curr_dir.h b/include/curr_dir.h index c7895c4..04e404d 100644 --- a/include/curr_dir.h +++ b/include/curr_dir.h @@ -26,6 +26,7 @@ #ifndef _CURR_DIR_H_ #define _CURR_DIR_H_ +extern void CurrDirSet(char *dir); extern char *CurrDirGet(void); #endif /* _CURR_DIR_H_ */ diff --git a/include/data_hand.h b/include/data_hand.h index 4462328..74a716a 100644 --- a/include/data_hand.h +++ b/include/data_hand.h @@ -112,6 +112,7 @@ extern void DhMolMoveFirst(DhMolP); extern void DhMolDestroy(DhMolP); extern DhResP DhResNew(DhMolP, DhResDefP, DhSeqPos); +extern DhResP DhResNewCyclic(DhMolP, DhResDefP, DhSeqPos); extern void DhResMutate(DhResP, DhResDefP, DhMutationKind); extern void DhResSetNeigh(DhResP, DhNeighChoice, DhResP); extern BOOL DhResDestroy(DhResP); @@ -287,6 +288,7 @@ extern void DhMolGetTransVect(DhMolP, Vec3); extern MolAttrP DhMolGetAttr(DhMolP); extern DSTR DhResGetName(DhResP); +extern DhAtomP DhResGetAtomA(DhResP); extern int DhResGetNumber(DhResP); extern DSTR DhAtomGetName(DhAtomP); @@ -335,6 +337,10 @@ extern void DhResAnglesChanged(DhResP); extern void DhResDockPrev(DhResP); extern void DhResDockNext(DhResP); extern void DhResCalcAtom(DhResP, DSTR); +extern DhResP DhResPrev(DhResP resP); +extern DhResP DhResNext(DhResP resP); +extern DhResP DhResFirst(DhMolP molP); +extern DhResP DhResLast(DhMolP molP); /* dump/undump */ diff --git a/src/cip/cmd_tab.h b/src/cip/cmd_tab.h index 0b73f65..cf7bc2a 100644 --- a/src/cip/cmd_tab.h +++ b/src/cip/cmd_tab.h @@ -108,6 +108,7 @@ static CmdTabEntry BuiltinCmdTab[] = { {"DialColor", ExDialColor, US_NONE}, {"DialMeasure", ExDialMeasure, US_NONE}, {"DialMol", ExDialMol, US_NONE}, + {"DialRes", ExDialRes, US_NONE}, {"DialRmsd", ExDialRmsd, US_NONE}, {"DialSelect", ExDialSelect, US_NONE}, {"DialStyle", ExDialStyle, US_NONE}, @@ -164,6 +165,7 @@ static CmdTabEntry BuiltinCmdTab[] = { {"ListSelectedDist", ExListSelected, US_NONE}, {"ListSelectedMol", ExListSelected, US_NONE}, {"ListSelectedRes", ExListSelected, US_NONE}, + {"MakeMolCyclic", ExMakeMolCyclic, US_ALL}, {"MaterialAtom", ExMaterial, US_ALL}, {"MaterialBond", ExMaterial, US_ALL}, {"MaterialDist", ExMaterial, US_ALL}, @@ -213,6 +215,7 @@ static CmdTabEntry BuiltinCmdTab[] = { {"ReadListDg", ExReadListDg, US_ALL}, {"ReadListPdb", ExReadListPdb, US_ALL}, {"ReadLol", ExReadLimit, US_ALL}, + {"ReadOldPdb", ExReadOldPdb, US_ALL}, {"ReadOmap", ExReadOmap, US_ALL}, {"ReadPdb", ExReadPdb, US_ALL}, {"ReadPot", ExReadPot, US_ALL}, diff --git a/src/cmddial/ExDialColor.c b/src/cmddial/ExDialColor.c index f960e1d..e827c4f 100644 --- a/src/cmddial/ExDialColor.c +++ b/src/cmddial/ExDialColor.c @@ -43,6 +43,9 @@ #define NAME_LEN 100 #define NUM_LEN 6 #define CMD_NO 7 +#define MAXRGBVALUE 255 +#define ICOLOR(c) (int) ((float)c * (float)MAXRGBVALUE) +#define FCOLOR(c) (float) ((float)c / (float)MAXRGBVALUE) #define EPS ((float) 1.0e-5) @@ -56,8 +59,8 @@ typedef struct { static ColorDesc *ColorList; static int ColorNo = 0; static BOOL DialOn = FALSE; -static PuGizmo DialGizmo = NULL, NameGizmo, RGizmo, GGizmo, BGizmo, ColGizmo; -static DSTR NameStr = NULL, RStr, GStr, BStr; +static PuGizmo DialGizmo = NULL, NameGizmo, RGizmo, GGizmo, BGizmo, ColGizmo, rGizmo, gGizmo, bGizmo; +static DSTR NameStr = NULL, RStr, GStr, BStr, rStr, gStr, bStr; static char *LabelList[] = { "Back", @@ -136,22 +139,50 @@ editCB(PuGizmo g, char *name, void *clientData, void *callData) char *field = clientData; PuTextCBStruc *callP = callData; - if (field[0] == 'N') + if (field[0] == 'N') { DStrAssignStr(NameStr, callP->newText); - else if (field[0] == 'R') + } + else if (field[0] == 'R') { DStrAssignStr(RStr, callP->newText); - else if (field[0] == 'G') + } + else if (field[0] == 'G') { DStrAssignStr(GStr, callP->newText); - else + } + else if (field[0] == 'B') { DStrAssignStr(BStr, callP->newText); + } + else if (field[0] == 'r') { + DStrAssignStr(rStr, callP->newText); + } + else if (field[0] == 'g') { + DStrAssignStr(gStr, callP->newText); + } + else if (field[0] == 'b') { + DStrAssignStr(bStr, callP->newText); + } } static void updateFields(int colorI) { + char buf[10]; + float f; + PuSetStr(RGizmo, PU_SC_TEXT, ColorList[colorI].r); PuSetStr(GGizmo, PU_SC_TEXT, ColorList[colorI].g); PuSetStr(BGizmo, PU_SC_TEXT, ColorList[colorI].b); + + f = atof(ColorList[colorI].r); + (void) sprintf(buf, "%i", ICOLOR(f)); + PuSetStr(rGizmo, PU_SC_TEXT, buf); + + f = atof(ColorList[colorI].g); + (void) sprintf(buf, "%i", ICOLOR(f)); + PuSetStr(gGizmo, PU_SC_TEXT, buf); + + f = atof(ColorList[colorI].b); + (void) sprintf(buf, "%i", ICOLOR(f)); + PuSetStr(bGizmo, PU_SC_TEXT, buf); } static void @@ -190,17 +221,96 @@ activateCB(PuGizmo g, char *name, void *clientData, void *callData) { char *field = clientData; int i; + float f; + char buf[10]; if (field[0] == 'N') { for (i = 0; i < ColorNo; i++) if (strcmp(ColorList[i].name, DStrToStr(NameStr)) == 0) { - updateFields(i); - break; + updateFields(i); + break; } } else { + if (field[0] == 'R') { + f = atof(DStrToStr(RStr)); + if (f>1.0) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(RStr, buf); + PuSetStr(RGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(rStr, buf); + PuSetStr(rGizmo, PU_SC_TEXT, buf); + } + else if (field[0] == 'G') { + f = atof(DStrToStr(GStr)); + if (f>1.0) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(GStr, buf); + PuSetStr(GGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(gStr, buf); + PuSetStr(gGizmo, PU_SC_TEXT, buf); + } + else if (field[0] == 'B') { + f = atof(DStrToStr(BStr)); + if (f>1.0) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(BStr, buf); + PuSetStr(BGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(bStr, buf); + PuSetStr(bGizmo, PU_SC_TEXT, buf); + } + else if (field[0] == 'r') { + i = atoi(DStrToStr(rStr)); + if (i>MAXRGBVALUE) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(rStr, buf); + PuSetStr(rGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(RStr, buf); + PuSetStr(RGizmo, PU_SC_TEXT, buf); + } + else if (field[0] == 'g') { + i = atoi(DStrToStr(gStr)); + if (i>MAXRGBVALUE) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(gStr, buf); + PuSetStr(gGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(GStr, buf); + PuSetStr(GGizmo, PU_SC_TEXT, buf); + } + else if (field[0] == 'b') { + i = atoi(DStrToStr(bStr)); + if (i>MAXRGBVALUE) { + f=1.0; + i=MAXRGBVALUE; + sprintf(buf,"%i", ICOLOR(f)); + DStrAssignStr(bStr, buf); + PuSetStr(bGizmo, PU_SC_TEXT, buf); + } + sprintf(buf,"%1.3f", FCOLOR(i)); + DStrAssignStr(BStr, buf); + PuSetStr(BGizmo, PU_SC_TEXT, buf); + } showName(); } - showColor(); } @@ -258,13 +368,20 @@ showAttr(AttrP attrP) { char buf[10]; - (void) sprintf(buf, "%5.3f", attrP->colR); + (void) sprintf(buf, "%1.3f", attrP->colR); PuSetStr(RGizmo, PU_SC_TEXT, buf); - (void) sprintf(buf, "%5.3f", attrP->colG); + (void) sprintf(buf, "%1.3f", attrP->colG); PuSetStr(GGizmo, PU_SC_TEXT, buf); - (void) sprintf(buf, "%5.3f", attrP->colB); + (void) sprintf(buf, "%1.3f", attrP->colB); PuSetStr(BGizmo, PU_SC_TEXT, buf); + (void) sprintf(buf, "%i", ICOLOR(attrP->colR)); + PuSetStr(rGizmo, PU_SC_TEXT, buf); + (void) sprintf(buf, "%i", ICOLOR(attrP->colG)); + PuSetStr(gGizmo, PU_SC_TEXT, buf); + (void) sprintf(buf, "%i", ICOLOR(attrP->colB)); + PuSetStr(bGizmo, PU_SC_TEXT, buf); + showName(); showColor(); } @@ -315,107 +432,152 @@ buildDial(void) PuGizmo g; PuConstraints con; int i; - - DialGizmo = PuCreateDialog("Color Dialog", 7, 5); - PuSetBool(DialGizmo, PU_BC_PLACE_OUTSIDE, TRUE); - - con.x = 0; - con.w = 1; - con.h = 1; - - g = PuCreateLabel(DialGizmo, "Name"); - con.y = 0; - PuSetConstraints(g, con); - PuSwitchGizmo(g, TRUE); - - g = PuCreateLabel(DialGizmo, "Red"); - con.y = 1; - PuSetConstraints(g, con); - PuSwitchGizmo(g, TRUE); - - g = PuCreateLabel(DialGizmo, "Green"); - con.y = 2; - PuSetConstraints(g, con); - PuSwitchGizmo(g, TRUE); - - g = PuCreateLabel(DialGizmo, "Blue"); - con.y = 3; - PuSetConstraints(g, con); - PuSwitchGizmo(g, TRUE); - - con.x = 1; - con.w = 2; - con.h = 1; - NameStr = DStrNew(); + RStr = DStrNew(); GStr = DStrNew(); BStr = DStrNew(); + rStr = DStrNew(); + gStr = DStrNew(); + bStr = DStrNew(); + DStrAssignStr(RStr, "0.0"); DStrAssignStr(GStr, "0.0"); DStrAssignStr(BStr, "0.0"); + DStrAssignStr(rStr, "0"); + DStrAssignStr(gStr, "0"); + DStrAssignStr(bStr, "0"); + DialGizmo = PuCreateDialog("Color Dialog", 3, 20); + PuSetBool(DialGizmo, PU_BC_PLACE_OUTSIDE, TRUE); + + con.x = 1; + con.y = 0; + con.w = 2; + con.h = 3; + ColGizmo = PuCreateColorField(DialGizmo, "Color"); + PuSetConstraints(ColGizmo, con); + PuSetConstraints(ColGizmo, con); + showColor(); + PuSwitchGizmo(ColGizmo, TRUE); + + con.x = 0; + con.y = 4; + con.w = 1; + con.h = 1; + g = PuCreateLabel(DialGizmo, "Name"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + con.x = 1; + con.w = 2; + con.h = 1; NameGizmo = PuCreateTextField(DialGizmo, "Name", DStrToStr(NameStr)); - con.y = 0; PuSetConstraints(NameGizmo, con); - PuSetInt(NameGizmo, PU_IC_TEXT_WIDTH, 13); + PuSetInt(NameGizmo, PU_IC_TEXT_WIDTH, 10); PuAddGizmoCB(NameGizmo, PU_CT_MODIFY, editCB, "N", NULL); PuAddGizmoCB(NameGizmo, PU_CT_ACTIVATE, activateCB, "N", NULL); showName(); PuSwitchGizmo(NameGizmo, TRUE); - RGizmo = PuCreateTextField(DialGizmo, "Red", DStrToStr(RStr)); - con.y = 1; + con.x = 1; + con.y = 5; + con.w = 2; + con.h = 5; + g = PuCreateList(DialGizmo, "Color List"); + for (i = 0; i < ColorNo; i++) + PuAddListEntry(g, ColorList[i].name, FALSE); + PuSetConstraints(g, con); + PuSetBool(g, PU_BC_AUTO_DESEL, TRUE); + PuAddGizmoCB(g, PU_CT_SELECT, selectCB, NULL, NULL); + PuSwitchGizmo(g, TRUE); + + con.x = 1; + con.y = 11; + con.w = 1; + con.h = 1; + g = PuCreateLabel(DialGizmo, "Float"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + con.x = 2; + con.y = 11; + g = PuCreateLabel(DialGizmo, "RGB"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + + con.x = 0; + con.y = 12; + con.w = 1; + con.h = 1; + g = PuCreateLabel(DialGizmo, "Red"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + con.x = 1; + RGizmo = PuCreateTextField(DialGizmo, "RED", DStrToStr(RStr)); PuSetConstraints(RGizmo, con); PuSetInt(RGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); PuAddGizmoCB(RGizmo, PU_CT_MODIFY, editCB, "R", NULL); PuAddGizmoCB(RGizmo, PU_CT_ACTIVATE, activateCB, "R", NULL); PuSwitchGizmo(RGizmo, TRUE); + con.x = 2; + rGizmo = PuCreateTextField(DialGizmo, "red", DStrToStr(rStr)); + PuSetConstraints(rGizmo, con); + PuSetInt(rGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); + PuAddGizmoCB(rGizmo, PU_CT_MODIFY, editCB, "r", NULL); + PuAddGizmoCB(rGizmo, PU_CT_ACTIVATE, activateCB, "r", NULL); + PuSwitchGizmo(rGizmo, TRUE); - GGizmo = PuCreateTextField(DialGizmo, "Green", DStrToStr(GStr)); - con.y = 2; + con.x = 0; + con.y = 13; + con.w = 1; + con.h = 1; + g = PuCreateLabel(DialGizmo, "Green"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + con.x = 1; + GGizmo = PuCreateTextField(DialGizmo, "GREEN", DStrToStr(GStr)); PuSetConstraints(GGizmo, con); PuSetInt(GGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); PuAddGizmoCB(GGizmo, PU_CT_MODIFY, editCB, "G", NULL); PuAddGizmoCB(GGizmo, PU_CT_ACTIVATE, activateCB, "G", NULL); PuSwitchGizmo(GGizmo, TRUE); + con.x = 2; + gGizmo = PuCreateTextField(DialGizmo, "green", DStrToStr(gStr)); + PuSetConstraints(gGizmo, con); + PuSetInt(gGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); + PuAddGizmoCB(gGizmo, PU_CT_MODIFY, editCB, "g", NULL); + PuAddGizmoCB(gGizmo, PU_CT_ACTIVATE, activateCB, "g", NULL); + PuSwitchGizmo(gGizmo, TRUE); - BGizmo = PuCreateTextField(DialGizmo, "Blue", DStrToStr(BStr)); - con.y = 3; + con.x = 0; + con.y = 14; + con.w = 1; + con.h = 1; + g = PuCreateLabel(DialGizmo, "Blue"); + PuSetConstraints(g, con); + PuSwitchGizmo(g, TRUE); + con.x = 1; + BGizmo = PuCreateTextField(DialGizmo, "BLUE", DStrToStr(BStr)); PuSetConstraints(BGizmo, con); PuSetInt(BGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); PuAddGizmoCB(BGizmo, PU_CT_MODIFY, editCB, "B", NULL); PuAddGizmoCB(BGizmo, PU_CT_ACTIVATE, activateCB, "B", NULL); PuSwitchGizmo(BGizmo, TRUE); + con.x = 2; + bGizmo = PuCreateTextField(DialGizmo, "blue", DStrToStr(bStr)); + PuSetConstraints(bGizmo, con); + PuSetInt(bGizmo, PU_IC_TEXT_WIDTH, NUM_LEN); + PuAddGizmoCB(bGizmo, PU_CT_MODIFY, editCB, "b", NULL); + PuAddGizmoCB(bGizmo, PU_CT_ACTIVATE, activateCB, "b", NULL); + PuSwitchGizmo(bGizmo, TRUE); - ColGizmo = PuCreateColorField(DialGizmo, "Color"); - con.x = 3; - con.y = 0; - con.w = 2; - con.h = 4; - PuSetConstraints(ColGizmo, con); - showColor(); - PuSwitchGizmo(ColGizmo, TRUE); - - g = PuCreateList(DialGizmo, "Color List"); - for (i = 0; i < ColorNo; i++) - PuAddListEntry(g, ColorList[i].name, FALSE); - con.x = 5; - con.y = 0; - con.w = 2; - con.h = 4; - PuSetConstraints(g, con); - PuSetBool(g, PU_BC_AUTO_DESEL, TRUE); - PuAddGizmoCB(g, PU_CT_SELECT, selectCB, NULL, NULL); - PuSwitchGizmo(g, TRUE); - - con.y = 4; + con.x = 0; + con.y = 15; con.w = 1; con.h = 1; - for (i = 0; i < CMD_NO; i++) { g = PuCreateButton(DialGizmo, LabelList[i]); - con.x = i; + con.x = i%3; + if (i%3 == 0) con.y++; PuSetConstraints(g, con); PuAddGizmoCB(g, PU_CT_ACTIVATE, cmdCB, NULL, NULL); PuSwitchGizmo(g, TRUE); diff --git a/src/cmddial/ExDialRes.c b/src/cmddial/ExDialRes.c new file mode 100644 index 0000000..06925ff --- /dev/null +++ src/cmddial/ExDialRes.c @@ -0,0 +1,340 @@ +/* +************************************************************************ +* +* ExDialMol.c - DialMol command +* +* Copyright (c) 1994-98 +* +* ETH Zuerich +* Institut fuer Molekularbiologie und Biophysik +* ETH-Hoenggerberg +* CH-8093 Zuerich +* +* SPECTROSPIN AG +* Industriestr. 26 +* CH-8117 Faellanden +* +* All Rights Reserved +* +* Date of last modification : 98/08/17 +* Pathname of SCCS file : /tmp_mnt/net/sn/homeb/rkoradi/molmol-master/src/cmddial/SCCS/s.ExDialMol.c +* SCCS identification : 1.10 +* +************************************************************************ +*/ + +#include <cmd_dial.h> + +#include <stdio.h> +#include <string.h> +#include <stdlib.h> + +#include <break.h> +#include <pu.h> +#include <arg.h> +#include <cip.h> +#include <data_hand.h> + +#define PROP_NO 3 + +typedef struct { + char *label; + char *propName; + char *cmd; +} PropDesc; +typedef struct { + char *name; + BOOL active; +} Residue; + +static BOOL DialOn = FALSE; +static PuGizmo DialGizmo = NULL, ListGizmo; +static int CurrProp; +static PropRefP CurrRefP; +static int MolNo, MolI; +static BOOL *MolStateA; +static BOOL SuppressUpdate = FALSE; +static PropDesc PropTab[] = { + {"sel", PROP_SELECTED, "SelectRes"}, + {"disp", PROP_DISPLAYED, "DefPropRes 'displayed'"}, + {"move", PROP_MOVABLE, "DefProRes 'movable'"} +}; +static Residue ResidueTab[] = { + {"ARG", FALSE}, + {"CYS", FALSE}, + {"PRO", FALSE}, + {"ASP", FALSE}, + {"PHE", FALSE}, + {"LEU", FALSE}, + {"GLU", FALSE}, + {"PRO", FALSE}, + {"TYR", FALSE}, + {"GLY", FALSE}, + {"ASN", FALSE}, + {"ALA", FALSE}, + {"SER", FALSE}, + {"THR", FALSE}, + {"LYS", FALSE}, + {"ILE", FALSE} +}; + +static void +countMol(DhResP molP, void *clientData) +{ + MolNo++; +} + + + +static void +addMol(DhResP molP, void *clientData) +{ + + + DSTR name; + DSTR residue; + char buf[10]; + char buf2[5]; + BOOL propVal; + int j; + name = DStrNew(); + residue = DStrNew(); + + + j= DhResGetNumber(molP); + (void) sprintf(buf, "%5d " , j); + + DStrAssignStr(name, buf); + DStrAssignStr(residue, buf2); + DStrAppStr(name, " "); + + DStrAppDStr(residue, DhResGetName(molP)); + DStrAppDStr(name, DhResGetName(molP)); + propVal = DhResGetProp(CurrRefP, molP); + + + + if (! BreakCheck(10)){ + PuAddListEntry(ListGizmo, DStrToStr(name), propVal); + + } + + + + MolStateA[MolI] = propVal; + + DStrFree(name); + + MolI++; +} + +static void +selectMolCB(PuGizmo g, char *name, void *clientData, void *callData) +{ + PuSelectCBStruc *callP = callData; + DSTR cmd; + BOOL isFirst; + char buf[10]; + int num, startI, i; + + (void) sscanf(name, "%d", &num); + MolStateA[num - 1] = callP->onOff; + + if (! callP->last) + return; + + cmd = DStrNew(); + DStrAssignStr(cmd, PropTab[CurrProp].cmd); + isFirst = TRUE; + + for (i = 0; i < MolNo; i++) { + if (i == 0 || ! MolStateA[i - 1]) + startI = i; + if (MolStateA[i] && (i == MolNo - 1 || ! MolStateA[i + 1])) { + if (isFirst) + DStrAppStr(cmd, " 'num = "); + else + DStrAppStr(cmd, ","); + (void) sprintf(buf, "%d", startI + 1); + DStrAppStr(cmd, buf); + if (i > startI) { + DStrAppStr(cmd, ".."); + (void) sprintf(buf, "%d", i + 1); + DStrAppStr(cmd, buf); + } + + isFirst = FALSE; + } + } + + if (isFirst) + DStrAppStr(cmd, " '0'"); + else + DStrAppStr(cmd, "'"); + + SuppressUpdate = TRUE; + CipExecCmd(DStrToStr(cmd)); + SuppressUpdate = FALSE; + + DStrFree(cmd); +} + +static void +buildList(void) +{ + int lineNo; + + MolNo = 0; + DhApplyRes(PropGetRef(PROP_ALL, FALSE), countMol, NULL); + if (MolNo > 0) { + if (MolStateA == NULL) + MolStateA = malloc(MolNo * sizeof(*MolStateA)); + else + MolStateA = realloc(MolStateA, MolNo * sizeof(*MolStateA)); + lineNo = MolNo; + if (lineNo > 40) + lineNo = 40; + } else { + lineNo = 1; + } + + PuSetInt(ListGizmo, PU_IC_ENTRY_NO, lineNo); + + MolI = 0; + BreakActivate(TRUE); + DhApplyRes(PropGetRef(PROP_ALL, FALSE), addMol, NULL); + BreakActivate(FALSE); + + PuSwitchGizmo(ListGizmo, TRUE); +} + +static void +updateList(void) +{ + if (SuppressUpdate) + return; + + PuSwitchGizmo(ListGizmo, FALSE); + PuRemoveListEntries(ListGizmo, 0, MolNo); + buildList(); +} + +static void +selectPropCB(PuGizmo g, char *name, void *clientData, void *callData) +{ + PuSelectCBStruc *callP = callData; + PropRefP newPropP; + int i; + + if (! callP->onOff) + return; + + for (i = 0; i < PROP_NO; i++) + if (strcmp(name, PropTab[i].label) == 0) + break; + + newPropP = PropGetRef(PropTab[i].propName, FALSE); + + if (newPropP != CurrRefP) { + CurrRefP = newPropP; + CurrProp = i; + updateList(); + } +} + +static void +popdownCB(PuGizmo g, char *name, void *clientData, void *callData) +{ + PuSwitchGizmo(DialGizmo, FALSE); + DialOn = FALSE; +} + +static void +listCB(void *clientData) +{ + updateList(); +} + +static void +helpCB(PuGizmo g, char *name, void *clientData, void *callData) +{ + CipShowHelpFile(DialGizmo, "DialMol"); +} + +static void +buildDial(void) +{ + + PuGizmo g; + int i; + + CurrProp = 0; + CurrRefP = PropGetRef(PropTab[CurrProp].propName, FALSE); + + DialGizmo = PuCreateDialog("Residue Dialog", 0, 0); + PuSetBool(DialGizmo, PU_BC_PLACE_OUTSIDE, TRUE); + + g = PuCreateRadioBox(DialGizmo, "Property"); + for (i = 0; i < PROP_NO; i++) + PuAddToggle(g, PropTab[i].label, i == 0); + PuAddGizmoCB(g, PU_CT_SELECT, selectPropCB, NULL, NULL); + PuSwitchGizmo(g, TRUE); + + ListGizmo = PuCreateList(DialGizmo, "Molecules"); + PuAddGizmoCB(ListGizmo, PU_CT_SELECT, selectMolCB, NULL, NULL); + PuSetBool(ListGizmo, PU_BC_MULT_SEL, TRUE); + buildList(); + + PuAddGizmoCB(DialGizmo, PU_CT_CLOSE, popdownCB, NULL, NULL); + PuAddGizmoCB(DialGizmo, PU_CT_HELP, helpCB, NULL, NULL); + +} + +ErrCode +ExDialRes(char *cmd) +{ + ArgDescr arg; + EnumEntryDescr enumEntry[2]; + ErrCode errCode; + + arg.type = AT_ENUM; + + ArgInit(&arg, 1); + + arg.prompt = "Residue Dialog"; + arg.u.enumD.entryP = enumEntry; + arg.u.enumD.n = 2; + + enumEntry[0].str = "off"; + enumEntry[1].str = "on"; + + enumEntry[0].onOff = DialOn; + enumEntry[1].onOff = ! DialOn; + if (DialOn) + arg.v.intVal = 0; + else + arg.v.intVal = 1; + + errCode = ArgGet(&arg, 1); + if (errCode != EC_OK) { + ArgCleanup(&arg, 1); + return errCode; + } + + DialOn = (arg.v.intVal == 1); + + ArgCleanup(&arg, 1); + + if (DialOn) { + if (DialGizmo == NULL) { + buildDial(); + DhAddMolListCB(listCB, NULL); + } + PuSwitchGizmo(DialGizmo, TRUE); + } else { + if (DialGizmo != NULL) + PuSwitchGizmo(DialGizmo, FALSE); + } + + return EC_OK; +} \ No newline at end of file diff --git a/src/cmddial/Makefile b/src/cmddial/Makefile index d94609d..66fdea9 100644 --- a/src/cmddial/Makefile +++ b/src/cmddial/Makefile @@ -8,7 +8,7 @@ CPPFLAGS = $(INCLUDES) $(MCPPFLAGS) CFLAGS = $(CPPFLAGS) $(MCFLAGS) OBJ = ExDialColor.o ExDialSelect.o ExDialStyle.o ExDialMol.o ExDialMeas.o \ - ExDialRmsd.o ExUserInterf.o ExRecordMac.o + ExDialRes.o ExDialRmsd.o ExUserInterf.o ExRecordMac.o SRC = $(OBJ:.o=.c) default: $(LIBDIR)/libcmd.a diff --git a/src/cmdio/ExPdb.c b/src/cmdio/ExPdb.c index 8447c4c..fde9c73 100644 --- a/src/cmdio/ExPdb.c +++ b/src/cmdio/ExPdb.c @@ -1,7 +1,7 @@ /* ************************************************************************ * -* ExPdb.c - ReadPdb, ReadListPdb and WritePdb commands +* ExPdb.c - ReadPdb, ReadOldPdb, ReadListPdb and WritePdb commands * * Copyright (c) 1994-98 * @@ -105,7 +105,7 @@ compFunc(void *p1, void *p2) } static void -readTransTab(BOOL pdbToIntern) +readTransTab(BOOL pdbToIntern, BOOL isNewNomenclature) { GFile gf; GFileRes res; @@ -114,7 +114,7 @@ readTransTab(BOOL pdbToIntern) TransTab = TreeOpen(sizeof(TransTabEntry), compFunc); gf = SetupOpen(PN_PDB_ATOMS, "PdbAtoms", FALSE); - if (gf == NULL) + if (gf == NULL || isNewNomenclature) return; if (pdbToIntern) { @@ -675,7 +675,7 @@ ExReadPdb(char *cmd) return errCode; } - readTransTab(TRUE); + readTransTab(TRUE, TRUE); UnknownErrInit(); if (replace) { @@ -755,7 +755,7 @@ ExReadListPdb(char *cmd) FileNamePath(fileName); - readTransTab(TRUE); + readTransTab(TRUE,TRUE); UnknownErrInit(); inName = DStrNew(); pdbName = DStrNew(); @@ -932,7 +932,7 @@ ExWritePdb(char *cmd) if (gf == NULL) return EC_ERROR; - readTransTab(FALSE); + readTransTab(FALSE,TRUE); CHECK_RES(GFileWriteStr(gf, "HEADER Structure from")); CHECK_RES(GFileWriteStr(gf, PROG_NAME)); @@ -987,3 +987,61 @@ ExWritePdb(char *cmd) return EC_OK; } + +ErrCode +ExReadOldPdb(char *cmd) +{ + BOOL replace; + DSTR name; + int molNo, readNo; + DhMolP *molPA; + ErrCode errCode; + DSTR errStr; + + replace = (strncmp(cmd, "Replace", 7) == 0); + + name = DStrNew(); + errCode = ArgGetFilename(name, CurrDirGet(), "*.pdb", TRUE); + if (errCode != EC_OK) { + DStrFree(name); + return errCode; + } + + readTransTab(TRUE, FALSE); + UnknownErrInit(); + + if (replace) { + molNo = SelMolGet(NULL, 0); + if (molNo > 0) { + molPA = malloc(molNo * sizeof(*molPA)); + (void) SelMolGet(molPA, molNo); + } + } else { + molNo = 0; + molPA = NULL; + } + + BreakActivate(TRUE); + errCode = readFile(molPA, molNo, name, &readNo); + BreakActivate(FALSE); + + DStrFree(name); + TreeClose(TransTab); + if (molNo > 0) + free(molPA); + + if (errCode != EC_OK) + return EC_ERROR; + + if (replace) + GraphMolChanged(PROP_SELECTED); + + errStr = UnknownErrGet(); + if (errStr != NULL) { + CipSetError(DStrToStr(errStr)); + DStrFree(errStr); + return EC_WARNING; + } + + return EC_OK; +} diff --git a/src/cmdstruc/ExBuild.c b/src/cmdstruc/ExBuild.c index 32bc650..7f003b2 100644 --- a/src/cmdstruc/ExBuild.c +++ b/src/cmdstruc/ExBuild.c @@ -31,11 +31,16 @@ #include <data_hand.h> #include <data_sel.h> #include <graph_draw.h> +#include <pu.h> #define ARG_NUM 1 static int CurrPos = 1; static int CurrKind = 0; +static PuTextWindow TextW; +static DhMolP LastMolP=NULL; +static BOOL messageWindowCreated=FALSE; +static BOOL cyclicResidueFound=FALSE; ErrCode ExNewMol(char *cmd) @@ -206,3 +211,121 @@ ExChangeRes(char *cmd) return EC_OK; } + +static void +writeInt(int num) +{ + char buf[10]; + (void) sprintf(buf, "%5d ", num); + PuWriteStr(TextW, buf); +} + +static void +checkMolCyclic(DhMolP molP, void *clientData) +{ + DhResP resP; + DSTR resName = DStrNew(); + DStrAssignStr(resName, "XXX"); + + resP = DhResFirst(molP); + while (resP != NULL) { + if (DStrCmp(resName, DhResGetName(resP)) == 0) { + cyclicResidueFound=TRUE; + } + resP = DhResNext(resP); + } + + if (cyclicResidueFound && !messageWindowCreated) { + TextW = PuCreateTextWindow("MakeMolCyclic"); + PuWriteStr(TextW, "--------------------------------------------------\n"); + messageWindowCreated=TRUE; + } + if (cyclicResidueFound) { + PuWriteStr(TextW, "Error -"); + writeInt(DhMolGetNumber(molP) + 1); + PuWriteStr(TextW, DStrToStr(DhMolGetName(molP))); + PuWriteStr(TextW, " already made cyclic!\n"); + } +} + +static void +makeMolCyclic(DhMolP molP, void *clientData) +{ + DhResP xResP, yResP; + Vec3 firstCoord, lastCoord, midCoord; + DhResP firstResP, lastResP; + DhAtomP caAtomP; + DSTR atomName = DStrNew(); + DhResDefP resDefP = (DhResDefP) clientData; + + DStrAssignStr(atomName, "CA"); + + xResP = DhResNewCyclic(molP, resDefP, SP_FIRST); + DhResInit(xResP); + yResP = DhResNewCyclic(molP, resDefP, SP_LAST); + DhResInit(yResP); + + xResP = DhResFirst(molP); + + firstResP = DhResNext(xResP); + caAtomP = NULL; + while (caAtomP == NULL && firstResP != NULL) { + caAtomP = DhAtomFindName(firstResP, atomName, FALSE); + firstResP = DhResNext(firstResP); + } + if (caAtomP == NULL) { + return; + } + DhAtomGetCoord(caAtomP, firstCoord); + + yResP = DhResLast(molP); + lastResP = DhResPrev(yResP); + caAtomP = NULL; + while (caAtomP == NULL && lastResP != NULL) { + caAtomP = DhAtomFindName(lastResP, atomName, FALSE); + lastResP = DhResPrev(lastResP); + } + if (caAtomP == NULL) { + return; + } + + DhAtomGetCoord(caAtomP, lastCoord); + + midCoord[0] = (firstCoord[0]+lastCoord[0])/2; + midCoord[1] = (firstCoord[1]+lastCoord[1])/2; + midCoord[2] = (firstCoord[2]+lastCoord[2])/2; + + DhAtomSetCoord(DhResGetAtomA(xResP), midCoord); + DhAtomSetCoord(DhResGetAtomA(yResP), midCoord); +} + +ErrCode +ExMakeMolCyclic(char *cmd) +{ + int ind=0; + DhResDefP resDefP; + DSTR resName = DStrNew(); + + messageWindowCreated=FALSE; + cyclicResidueFound=FALSE; + DhApplyMol(PropGetRef(PROP_SELECTED, FALSE), checkMolCyclic, NULL); + if (cyclicResidueFound) { + DSTR msg = DStrNew(); + DStrAssignStr(msg, "Error cyclic molecules selected"); + PuSetTextField(PU_TF_STATUS, DStrToStr(msg)); + DStrFree(msg); + return EC_OK; + } + + DStrAssignStr(resName, "XXX"); + resDefP = DhResDefGet(resName); + if (resDefP == NULL) { + CipSetError("error cyclic marker residue 'XXX' not found in residue library"); + return EC_ERROR; + } + + DhApplyMol(PropGetRef(PROP_SELECTED, FALSE), makeMolCyclic, resDefP); + GraphMolChanged(PROP_SELECTED); + GraphRedrawNeeded(); + return EC_OK; +} diff --git a/src/data/DataHand.c b/src/data/DataHand.c index 368aad3..d020c20 100644 --- a/src/data/DataHand.c +++ b/src/data/DataHand.c @@ -994,9 +994,11 @@ BOOL DhResDestroy(DhResP resP) { /* can only destroy first or last residue of molecule! */ + DhMolP molP; if (resP == ListFirst(resP->molP->resL)) { + molP = resP->molP; ListRemove(resP->molP->resL, resP); - setEquivI(ListFirst(resP->molP->resL), NULL); + setEquivI((DhResP)ListFirst(molP->resL), NULL); return TRUE; } else if (resP == ListLast(resP->molP->resL)) { ListRemove(resP->molP->resL, resP); @@ -2842,6 +2844,18 @@ DhResGetName(DhResP resP) return resP->defP->name; } +DhAtomP +DhResGetAtomA(DhResP resP) +{ + return resP->atomA; +} + +DhResDefP +DhResGetDefP(DhResP resP) +{ + return resP->defP; +} + int DhResGetNumber(DhResP resP) { @@ -3313,3 +3327,101 @@ DhAltCoordListGet(void) { return AltCoordList; } + +static void +initResCyclic(DhResP resP) +{ + DhResDefP defP; + DhResP prevResP, nextResP; + DhAtomP atomP, equivAtomP; + int i; + + defP = resP->defP; + + resP->neighLeftP = NULL; + resP->neighRightP = NULL; + + resP->atomA = malloc(defP->atomNo * sizeof(*resP->atomA)); + resP->bondA = malloc(defP->bondNo * sizeof(*resP->bondA)); + resP->angleA = malloc(defP->angleNo * sizeof(*resP->angleA)); + + for (i = 0; i < defP->atomNo; i++) + initAtom(resP->atomA + i, resP); + + for (i = defP->firstBondI; i <= defP->lastBondI; i++) + initBond(resP->bondA + i, resP); + + for (i = 0; i < defP->angleNo; i++) { + resP->angleA[i].resP = resP; + resP->angleA[i].val = 0.0f; + resP->angleA[i].minVal = DH_ANGLE_MIN; + resP->angleA[i].maxVal = DH_ANGLE_MAX; + resP->angleA[i].changed = FALSE; + resP->angleA[i].propTab = PropNewTab(FALSE); + } + + resP->propTab = PropNewTab(FALSE); + + for (i = 0; i < EQUIV_NO; i++) { + resP->equivI[i] = -1; + } + + prevResP = ListPrev(resP->molP->resL, resP); + nextResP = ListNext(resP->molP->resL, resP); +} + +DhResP +DhResNewCyclic(DhMolP molP, DhResDefP defP, DhSeqPos pos) +{ + struct DhResS resS; + DhResP resP, prevResP, nextResP; + + resS.molP = molP; + resS.defP = defP; + + if (pos == SP_FIRST) { + nextResP = ListFirst(molP->resL); + if (nextResP == NULL) + resS.num = 1; + else + resS.num = nextResP->num - 1; + + resP = ListInsertFirst(molP->resL, &resS); + } else { + prevResP = ListLast(molP->resL); + if (prevResP == NULL) + resS.num = 1; + else + resS.num = prevResP->num + 1; + + resP = ListInsertLast(molP->resL, &resS); + } + + initResCyclic(resP); + + return resP; +} + +DhResP +DhResPrev(DhResP resP) +{ + return (DhResP) ListPrev(resP->molP->resL, resP); +} + +DhResP +DhResNext(DhResP resP) +{ + return (DhResP) ListNext(resP->molP->resL, resP); +} + +DhResP +DhResFirst(DhMolP molP) +{ + return (DhResP) ListFirst(molP->resL); +} + +DhResP +DhResLast(DhMolP molP) +{ + return (DhResP) ListLast(molP->resL); +} diff --git a/src/iodev/IODev.c b/src/iodev/IODev.c index aa4f9a7..9c04ce8 100644 --- a/src/iodev/IODev.c +++ b/src/iodev/IODev.c @@ -44,6 +44,7 @@ extern void IOMotifGLDSetDev(void); #endif #ifdef IO_DEV_MOTIF_OGL extern void IOMotifOGLSetDev(void); +extern void IOMotifOGLDSetDev(void); #endif #ifdef IO_DEV_MOTIF_XGL extern void IOMotifXGLSetDev(void); @@ -75,6 +76,7 @@ static DevListEntry DevList[] = { #endif #ifdef IO_DEV_MOTIF_OGL {"Motif/OpenGL", IOMotifOGLSetDev}, + {"Motif/OpenGLD", IOMotifOGLDSetDev}, #endif #ifdef IO_DEV_MOTIF_XGL {"Motif/XGL", IOMotifXGLSetDev}, diff --git a/src/main/MolInit.c b/src/main/MolInit.c index a7c467a..fccccd3 100644 --- a/src/main/MolInit.c +++ b/src/main/MolInit.c @@ -313,8 +313,9 @@ MolInit(char *defaultDev, int argc, char *argv[], char *macroName) SgSetDoubleBuffer(TRUE); - ProgDirSet("MOLMOLHOME", "/usr/molmol"); + ProgDirSet("MOLMOLHOME", argv[0]); SetupSetDir("setup"); + CurrDirSet(getenv("HOME")); - UserFileSetDir(CurrDirGet(), "molmol"); + UserFileSetDir(CurrDirGet(), ".molmol"); GFileSetErrorHandler(handleFileError); @@ -326,7 +327,7 @@ MolInit(char *defaultDev, int argc, char *argv[], char *macroName) IOSetErrorHandler(handleIOError); PuSetTextField(PU_TF_TITLE, - "MOLMOL - MOLecule analysis and MOLecule display"); + "MOLMOL - MOLecule analysis and MOLecule display - JCU V1.0.8"); gf = UserFileOpenRead("par"); if (gf != NULL) { diff --git a/src/main/MolMol.c b/src/main/MolMol.c index 6f825e8..902b50a 100644 --- a/src/main/MolMol.c +++ b/src/main/MolMol.c @@ -30,5 +30,5 @@ int main(int argc, char *argv[]) { - return MolInit("Motif/X11", argc, argv, NULL); + return MolInit("Motif/OpenGL", argc, argv, NULL); } diff --git a/src/motif/MotifDial.c b/src/motif/MotifDial.c index 6e3bfd7..8fe0c5a 100644 --- a/src/motif/MotifDial.c +++ b/src/motif/MotifDial.c @@ -1115,26 +1115,24 @@ PuMotifSetStr(PuGizmo gizmo, PuStrChoice choice, char *val) void PuMotifSetColor(PuGizmo gizmo, float r, float g, float b) { - Display *dpy; - int screen; - Pixel pix; - XColor col; + Display *display; + Pixel pixel; + XColor color; + Colormap colormap; - dpy = XtDisplay(gizmo); - screen = DefaultScreen(dpy); - XtVaGetValues(gizmo, - XmNbackground, &pix, - NULL); + display = XtDisplay(gizmo); + XtVaGetValues(gizmo, XmNbackground, &pixel, NULL); + colormap = DefaultColormapOfScreen(XtScreen(gizmo)); - if (pix == BlackPixel(dpy, screen)) - return; + color.pixel = pixel; + color.red = FLOAT2SHORT(r); + color.green = FLOAT2SHORT(g); + color.blue = FLOAT2SHORT(b); + color.flags = DoRed | DoGreen | DoBlue; - col.pixel = pix; - col.red = FLOAT2SHORT(r); - col.green = FLOAT2SHORT(g); - col.blue = FLOAT2SHORT(b); - col.flags = DoRed | DoGreen | DoBlue; - XStoreColor(dpy, DefaultColormap(dpy, screen), &col); + XFreeColors(display, colormap, &pixel, 1, 0); + XAllocColor(display, colormap, &color); + XtVaSetValues(gizmo, XmNbackground, color.pixel, NULL); } void diff --git a/src/motogl/MotOGLDump.c b/src/motogl/MotOGLDump.c index 54a4222..3bc25cc 100644 --- a/src/motogl/MotOGLDump.c +++ b/src/motogl/MotOGLDump.c @@ -302,7 +302,7 @@ writeImg(void) TIFFSetField(tif, TIFFTAG_BITSPERSAMPLE, 8); if (Quality < 100) - TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_PACKBITS); + TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_LZW); else TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_NONE); diff --git a/src/os/CurrDir.c b/src/os/CurrDir.c index edee778..7d2b242 100644 --- a/src/os/CurrDir.c +++ b/src/os/CurrDir.c @@ -26,9 +26,9 @@ #include <curr_dir.h> #include <stdlib.h> -#ifdef WIN32 -#include <direct.h> #include <string.h> +#ifdef WIN32 +#include <direct.h> #else #include <unistd.h> #include <errno.h> @@ -36,43 +36,15 @@ static char *CurrDir = NULL; +void +CurrDirSet(char *dir) +{ + CurrDir = malloc(strlen(dir) + 1); + (void) strcpy(CurrDir, dir); +} + char * CurrDirGet(void) { -#ifdef WIN32 - int len, i; -#else - int size = 10; -#endif - - if (CurrDir != NULL) - return CurrDir; - -#ifdef WIN32 - CurrDir = _getcwd(NULL, 0); - if (CurrDir != NULL) { - len = strlen(CurrDir); - for (i = 0; i < len; i++) - if (CurrDir[i] == '\\') - CurrDir[i] = '/'; - return CurrDir; - } -#else - CurrDir = malloc(size); - for (;;) { - if (getcwd(CurrDir, size) != NULL) - return CurrDir; - if (errno != ERANGE) - break; - size *= 2; - CurrDir = realloc(CurrDir, size); - } -#endif - - /* cannot get current directory, return root directory */ - CurrDir = realloc(CurrDir, 2); - CurrDir[0] = '/'; - CurrDir[1] = '\0'; - return CurrDir; } diff --git a/src/os/ProgDir.c b/src/os/ProgDir.c index 7abb08d..79ede45 100644 --- a/src/os/ProgDir.c +++ b/src/os/ProgDir.c @@ -45,10 +45,6 @@ ProgDirSet(char *envVar, char *defVal) dir = getenv(envVar); if (dir == NULL) { len = GetModuleFileName(NULL, exePath, sizeof(exePath)); - if (len == 0) { - ProgDir = defVal; - return; - } len--; while (len > 0 && exePath[len] != '\\') len--; @@ -65,9 +61,24 @@ ProgDirSet(char *envVar, char *defVal) if (ProgDir[i] == '\\') ProgDir[i] = '/'; #else - ProgDir = getenv(envVar); - if (ProgDir == NULL) - ProgDir = defVal; + char *dir; + char *exePath; + int len; + dir = getenv(envVar); + if (dir == NULL) { + exePath = defVal; + len = strlen(exePath); + len--; + while (len > 0 && exePath[len] != '/') + len--; + dir = exePath; + } else { + len = strlen(dir); + } + + ProgDir = malloc(len + 1); + (void) strncpy(ProgDir, dir, len); + #endif } diff --git a/src/win/WinDial.c b/src/win/WinDial.c index 61d6432..e880559 100644 --- a/src/win/WinDial.c +++ b/src/win/WinDial.c @@ -1072,148 +1072,143 @@ dialProc(HWND w, UINT msgKind, WPARAM wParam, LPARAM lParam) childP = (GizmoInfo *) GetWindowLong(childW, GWL_USERDATA); switch (notifyCode) { - case BN_CLICKED: - if (childId < infoP->u.dial.childNo) { + case BN_CLICKED: + if (childId < infoP->u.dial.childNo) { childP = (GizmoInfo *) GetWindowLong(GetFocus(), GWL_USERDATA); - if (childP->type == GIZMO_TOGGLE) { - boxP = childP->u.toggle.boxP; - if (boxP->type == GIZMO_RADIO_BOX) { - for (i = 0; i < infoP->u.dial.childNo; i++) { - cP = infoP->u.dial.childPA[i]; - if (cP->type != GIZMO_TOGGLE) - continue; - if (cP->u.toggle.boxP != boxP) - continue; - onOff = SendMessage(cP->w, BM_GETCHECK, 0, 0); - if (onOff && cP != childP) { - cP->u.toggle.onOff = FALSE; - SendMessage(cP->w, BM_SETCHECK, FALSE, 0); - selectStruc.onOff = FALSE; - callCB(boxP, PU_CT_SELECT, cP->name, &selectStruc); - break; - } - } - if (cP != childP) { - childP->u.toggle.onOff = TRUE; - SendMessage(childP->w, BM_SETCHECK, TRUE, 0); - selectStruc.onOff = TRUE; - callCB(boxP, PU_CT_SELECT, childP->name, &selectStruc); - } - } else { - onOff = ! SendMessage(childP->w, BM_GETCHECK, 0, 0); - childP->u.toggle.onOff = onOff; - SendMessage(childP->w, BM_SETCHECK, onOff, 0); - selectStruc.onOff = onOff; - callCB(boxP, PU_CT_SELECT, childP->name, &selectStruc); - } - } else { - callCB(childP, PU_CT_ACTIVATE, childP->name, NULL); - if (childP->type == GIZMO_TEXT_FIELD && - childP->u.text.historySize > 0) - childP->u.text.firstMod = TRUE; - } - } else { - buttonI = childId - infoP->u.dial.childNo; - callCB(infoP, BUTTON_FIRST + buttonI, ButtonLabelA[buttonI], NULL); - } + if (childP->type == GIZMO_TOGGLE) { + boxP = childP->u.toggle.boxP; + if (boxP->type == GIZMO_RADIO_BOX) { + for (i = 0; i < infoP->u.dial.childNo; i++) { + cP = infoP->u.dial.childPA[i]; + if (cP->type != GIZMO_TOGGLE) continue; + if (cP->u.toggle.boxP != boxP) continue; + onOff = SendMessage(cP->w, BM_GETCHECK, 0, 0); + if (onOff && cP != childP) { + cP->u.toggle.onOff = FALSE; + SendMessage(cP->w, BM_SETCHECK, FALSE, 0); + selectStruc.onOff = FALSE; + callCB(boxP, PU_CT_SELECT, cP->name, &selectStruc); + break; + } + } + if (cP != childP) { + childP->u.toggle.onOff = TRUE; + SendMessage(childP->w, BM_SETCHECK, TRUE, 0); + selectStruc.onOff = TRUE; + callCB(boxP, PU_CT_SELECT, childP->name, &selectStruc); + } + } else { + onOff = ! SendMessage(childP->w, BM_GETCHECK, 0, 0); + childP->u.toggle.onOff = onOff; + SendMessage(childP->w, BM_SETCHECK, onOff, 0); + selectStruc.onOff = onOff; + callCB(boxP, PU_CT_SELECT, childP->name, &selectStruc); + } + } else { + callCB(childP, PU_CT_ACTIVATE, childP->name, NULL); + if (childP->type == GIZMO_TEXT_FIELD && childP->u.text.historySize > 0) childP->u.text.firstMod = TRUE; + } + } else { + buttonI = childId - infoP->u.dial.childNo; + callCB(infoP, BUTTON_FIRST + buttonI, ButtonLabelA[buttonI], NULL); + } return TRUE; - case EN_UPDATE: - textEdit(childP); - return TRUE; - case LBN_SELCHANGE: - for (i = 0; i < childP->u.list.entryNo; i++) - if (SendMessage(childW, LB_GETSEL, i, 0) != - childP->u.list.entryA[i].onOff) - lastI = i; - for (i = 0; i < childP->u.list.entryNo; i++) { - onOff = SendMessage(childW, LB_GETSEL, i, 0); - if (onOff != childP->u.list.entryA[i].onOff) { - if (! childP->u.list.autoDesel) + case EN_UPDATE: + textEdit(childP); + return TRUE; + + case LBN_SELCHANGE: + for (i = 0; i < childP->u.list.entryNo; i++) + if (SendMessage(childW, LB_GETSEL, i, 0) != childP->u.list.entryA[i].onOff) + lastI = i; + + for (i = 0; i < childP->u.list.entryNo; i++) { + onOff = SendMessage(childW, LB_GETSEL, i, 0); + if (onOff != childP->u.list.entryA[i].onOff) { + if (! childP->u.list.autoDesel) childP->u.list.entryA[i].onOff = onOff; - selectStruc.onOff = onOff; - selectStruc.last = (i == lastI); - callCB(childP, PU_CT_SELECT, - childP->u.list.entryA[i].str, &selectStruc); - } - } - - if (childP->u.list.autoDesel) - SendMessage(childW, LB_SETCURSEL, -1, 0); - - return TRUE; + selectStruc.onOff = onOff; + selectStruc.last = (i == lastI); + callCB(childP, PU_CT_SELECT, + childP->u.list.entryA[i].str, &selectStruc); + } + } + if (childP->u.list.autoDesel) + SendMessage(childW, LB_SETCURSEL, -1, 0); + return TRUE; } + break; - break; - case WM_VSCROLL: - childW = (HWND) lParam; - childP = (GizmoInfo *) GetWindowLong(childW, GWL_USERDATA); - scrollCode = LOWORD(wParam); + case WM_VSCROLL: + childW = (HWND) lParam; + childP = (GizmoInfo *) GetWindowLong(childW, GWL_USERDATA); + scrollCode = LOWORD(wParam); - if (scrollCode == SB_LINEUP) { - upHistory(childP->u.scroll.textP); - } else if (scrollCode == SB_LINEDOWN) { - downHistory(childP->u.scroll.textP); - } else { - return FALSE; - } - return TRUE; - case WM_HSCROLL: - scrollCode = LOWORD(wParam); - if (scrollCode != SB_THUMBPOSITION && scrollCode != SB_THUMBTRACK) - return FALSE; + if (scrollCode == SB_LINEUP) { + upHistory(childP->u.scroll.textP); + } else if (scrollCode == SB_LINEDOWN) { + downHistory(childP->u.scroll.textP); + } else { + return FALSE; + } + return TRUE; + case WM_HSCROLL: + scrollCode = LOWORD(wParam); + if (scrollCode != SB_THUMBPOSITION && scrollCode != SB_THUMBTRACK) + return FALSE; - scrollPos = (int)(short)HIWORD(wParam); - childW = (HWND) lParam; - childP = (GizmoInfo *) GetWindowLong(childW, GWL_USERDATA); + scrollPos = (int)(short)HIWORD(wParam); + childW = (HWND) lParam; + childP = (GizmoInfo *) GetWindowLong(childW, GWL_USERDATA); - floatStruc.oldVal = childP->u.slider.val; - childP->u.slider.val = scrollPos / childP->u.slider.factor; - SetScrollPos(childW, SB_CTL, - (int) (childP->u.slider.val * childP->u.slider.factor), - TRUE); + floatStruc.oldVal = childP->u.slider.val; + childP->u.slider.val = scrollPos / childP->u.slider.factor; + SetScrollPos(childW, SB_CTL, + (int) (childP->u.slider.val * childP->u.slider.factor), TRUE); - if (childP->u.slider.valuatorCB == NULL) { - floatStruc.newVal = childP->u.slider.val; - callCB(childP, PU_CT_MODIFY, childP->name, &floatStruc); - } else { - valStruc.act = PU_MA_ACTIVATE; - valStruc.name = childP->name; - valStruc.val = childP->u.slider.val; - childP->u.slider.valuatorCB(childP, childP->u.slider.clientData, &valStruc); - } + if (childP->u.slider.valuatorCB == NULL) { + floatStruc.newVal = childP->u.slider.val; + callCB(childP, PU_CT_MODIFY, childP->name, &floatStruc); + } else { + valStruc.act = PU_MA_ACTIVATE; + valStruc.name = childP->name; + valStruc.val = childP->u.slider.val; + childP->u.slider.valuatorCB(childP, childP->u.slider.clientData, &valStruc); + } + return TRUE; - return TRUE; - case WM_PAINT: - for (childId = 0; childId < infoP->u.dial.childNo; childId++) { - childP = infoP->u.dial.childPA[childId]; - if (childP->type == GIZMO_COLOR_FIELD) - paintColor(childP->w, - childP->u.color.r, childP->u.color.g, childP->u.color.b); - } - break; - case WM_MOVE: - if (infoP->u.dial.outside) { - WinPlaceChanged(infoP->w); - return TRUE; - } - break; - case WM_CLOSE: - buttonNo = 0; - for (i = 0; i < BUTTON_NO; i++) - if (infoP->u.dial.buttonSwitchA[i]) - buttonNo++; - if (buttonNo == 0) - ShowWindow(infoP->w, SW_HIDE); - return TRUE; - case WM_DESTROY: - WinRemoveDialog(w); - for (childId = 0; childId < infoP->u.dial.childNo; childId++) - freeInfo(infoP->u.dial.childPA[childId]); - freeInfo(infoP); - return TRUE; - } + case WM_PAINT: + for (childId = 0; childId < infoP->u.dial.childNo; childId++) { + childP = infoP->u.dial.childPA[childId]; + if (childP->type == GIZMO_COLOR_FIELD) + paintColor(childP->w, + childP->u.color.r, childP->u.color.g, childP->u.color.b); + } + break; + case WM_MOVE: + if (infoP->u.dial.outside) { + WinPlaceChanged(infoP->w); + return TRUE; + } + break; + case WM_CLOSE: + buttonNo = 0; + for (i = 0; i < BUTTON_NO; i++) { + if (infoP->u.dial.buttonSwitchA[i]) buttonNo++; + if (buttonNo == 0) { + ShowWindow(infoP->w, SW_HIDE); + } + } + return TRUE; + case WM_DESTROY: + WinRemoveDialog(w); + for (childId = 0; childId < infoP->u.dial.childNo; childId++) + freeInfo(infoP->u.dial.childPA[childId]); + freeInfo(infoP); + return TRUE; + } return FALSE; } diff --git a/src/winogl/WinOGLDump.c b/src/winogl/WinOGLDump.c index 0a7d61a..a8ce850 100644 --- a/src/winogl/WinOGLDump.c +++ b/src/winogl/WinOGLDump.c @@ -44,6 +44,7 @@ #endif #ifdef PNG_SUPPORT #include <png.h> +#include <pngpriv.h> #endif #include "winogl_int.h" @@ -251,7 +252,7 @@ static void pngErrHand(png_structp pngStrucP, char *errMsg) { IORaiseError(errMsg); - longjmp(pngStrucP->jmpbuf, 1); + longjmp(pngStrucP->longjmp_buffer, 1); } #endif @@ -314,7 +315,7 @@ writeImg(void) TIFFSetField(tif, TIFFTAG_BITSPERSAMPLE, 8); if (Quality < 100) - TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_PACKBITS); + TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_LZW); else TIFFSetField(tif, TIFFTAG_COMPRESSION, COMPRESSION_NONE); @@ -369,7 +370,7 @@ writeImg(void) return IO_RES_ERR; } - if (setjmp(pngStrucP->jmpbuf)) { + if (setjmp(pngStrucP->longjmp_buffer)) { if (cBuf != NULL) free(cBuf); if (fBuf != NULL)
